Daily Papers

Large-scale text-to-image (T2I) diffusion models have been extended for text-guided video editing, yielding impressive zero-shot video editing performance. Nonetheless, the generated videos usually show spatial irregularities and temporal inconsistencies as the temporal characteristics of videos have not been faithfully modeled. In this paper, we propose an elegant yet effective Temporal-Consistent Video Editing (TCVE) method, to mitigate the temporal inconsistency challenge for robust text-guided video editing. In addition to the utilization of a pretrained 2D Unet for spatial content manipulation, we establish a dedicated temporal Unet architecture to faithfully capture the temporal coherence of the input video sequences. Furthermore, to establish coherence and interrelation between the spatial-focused and temporal-focused components, a cohesive joint spatial-temporal modeling unit is formulated. This unit effectively interconnects the temporal Unet with the pretrained 2D Unet, thereby enhancing the temporal consistency of the generated video output while simultaneously preserving the capacity for video content manipulation. Quantitative experimental results and visualization results demonstrate that TCVE achieves state-of-the-art performance in both video temporal consistency and video editing capability, surpassing existing benchmarks in the field.

The Diffusion Transformer plays a pivotal role in advancing text-to-image and text-to-video generation, owing primarily to its inherent scalability. However, existing controlled diffusion transformer methods incur significant parameter and computational overheads and suffer from inefficient resource allocation due to their failure to account for the varying relevance of control information across different transformer layers. To address this, we propose the Relevance-Guided Efficient Controllable Generation framework, RelaCtrl, enabling efficient and resource-optimized integration of control signals into the Diffusion Transformer. First, we evaluate the relevance of each layer in the Diffusion Transformer to the control information by assessing the "ControlNet Relevance Score"-i.e., the impact of skipping each control layer on both the quality of generation and the control effectiveness during inference. Based on the strength of the relevance, we then tailor the positioning, parameter scale, and modeling capacity of the control layers to reduce unnecessary parameters and redundant computations. Additionally, to further improve efficiency, we replace the self-attention and FFN in the commonly used copy block with the carefully designed Two-Dimensional Shuffle Mixer (TDSM), enabling efficient implementation of both the token mixer and channel mixer. Both qualitative and quantitative experimental results demonstrate that our approach achieves superior performance with only 15% of the parameters and computational complexity compared to PixArt-delta. More examples are available at https://relactrl.github.io/RelaCtrl/.

Stylized text-to-image generation focuses on creating images from textual descriptions while adhering to a style specified by a few reference images. However, subtle style variations within different reference images can hinder the model from accurately learning the target style. In this paper, we propose InstaStyle, a novel approach that excels in generating high-fidelity stylized images with only a single reference image. Our approach is based on the finding that the inversion noise from a stylized reference image inherently carries the style signal, as evidenced by their non-zero signal-to-noise ratio. We employ DDIM inversion to extract this noise from the reference image and leverage a diffusion model to generate new stylized images from the ``style" noise. Additionally, the inherent ambiguity and bias of textual prompts impede the precise conveying of style. To address this, we introduce a learnable style token via prompt refinement, which enhances the accuracy of the style description for the reference image. Qualitative and quantitative experimental results demonstrate that InstaStyle achieves superior performance compared to current benchmarks. Furthermore, our approach also showcases its capability in the creative task of style combination with mixed inversion noise.

Synthesizing images with user-specified subjects has received growing attention due to its practical applications. Despite the recent success in single subject customization, existing algorithms suffer from high training cost and low success rate along with increased number of subjects. Towards controllable image synthesis with multiple subjects as the constraints, this work studies how to efficiently represent a particular subject as well as how to appropriately compose different subjects. We find that the text embedding regarding the subject token already serves as a simple yet effective representation that supports arbitrary combinations without any model tuning. Through learning a residual on top of the base embedding, we manage to robustly shift the raw subject to the customized subject given various text conditions. We then propose to employ layout, a very abstract and easy-to-obtain prior, as the spatial guidance for subject arrangement. By rectifying the activations in the cross-attention map, the layout appoints and separates the location of different subjects in the image, significantly alleviating the interference across them. Both qualitative and quantitative experimental results demonstrate our superiority over state-of-the-art alternatives under a variety of settings for multi-subject customization.

Point cloud sampling is a less explored research topic for this data representation. The most commonly used sampling methods are still classical random sampling and farthest point sampling. With the development of neural networks, various methods have been proposed to sample point clouds in a task-based learning manner. However, these methods are mostly generative-based, rather than selecting points directly using mathematical statistics. Inspired by the Canny edge detection algorithm for images and with the help of the attention mechanism, this paper proposes a non-generative Attention-based Point cloud Edge Sampling method (APES), which captures salient points in the point cloud outline. Both qualitative and quantitative experimental results show the superior performance of our sampling method on common benchmark tasks.

3D facial reconstruction from a single in-the-wild image is a crucial task in human-centered computer vision tasks. While existing methods can recover accurate facial shapes, there remains significant space for improvement in fine-grained expression capture. Current approaches struggle with irregular mouth shapes, exaggerated expressions, and asymmetrical facial movements. We present TEASER (Token EnhAnced Spatial modeling for Expressions Reconstruction), which addresses these challenges and enhances 3D facial geometry performance. TEASER tackles two main limitations of existing methods: insufficient photometric loss for self-reconstruction and inaccurate localization of subtle expressions. We introduce a multi-scale tokenizer to extract facial appearance information. Combined with a neural renderer, these tokens provide precise geometric guidance for expression reconstruction. Furthermore, TEASER incorporates a pose-dependent landmark loss to further improve geometric performances. Our approach not only significantly enhances expression reconstruction quality but also offers interpretable tokens suitable for various downstream applications, such as photorealistic facial video driving, expression transfer, and identity swapping. Quantitative and qualitative experimental results across multiple datasets demonstrate that TEASER achieves state-of-the-art performance in precise expression reconstruction.

Due to the demand for personalizing image generation, subject-driven text-to-image generation method, which creates novel renditions of an input subject based on text prompts, has received growing research interest. Existing methods often learn subject representation and incorporate it into the prompt embedding to guide image generation, but they struggle with preserving subject fidelity. To solve this issue, this paper approaches a novel framework named SceneBooth for subject-preserved text-to-image generation, which consumes inputs of a subject image, object phrases and text prompts. Instead of learning the subject representation and generating a subject, our SceneBooth fixes the given subject image and generates its background image guided by the text prompts. To this end, our SceneBooth introduces two key components, i.e., a multimodal layout generation module and a background painting module. The former determines the position and scale of the subject by generating appropriate scene layouts that align with text captions, object phrases, and subject visual information. The latter integrates two adapters (ControlNet and Gated Self-Attention) into the latent diffusion model to generate a background that harmonizes with the subject guided by scene layouts and text descriptions. In this manner, our SceneBooth ensures accurate preservation of the subject's appearance in the output. Quantitative and qualitative experimental results demonstrate that SceneBooth significantly outperforms baseline methods in terms of subject preservation, image harmonization and overall quality.

In the era of Large Language Models (LLMs), tremendous strides have been made in the field of multimodal understanding. However, existing advanced algorithms are limited to effectively utilizing the immense representation capabilities and rich world knowledge inherent to these large pre-trained models, and the beneficial connections among tasks within the context of text-rich scenarios have not been sufficiently explored. In this work, we introduce UniDoc, a novel multimodal model equipped with text detection and recognition capabilities, which are deficient in existing approaches. Moreover, UniDoc capitalizes on the beneficial interactions among tasks to enhance the performance of each individual task. To implement UniDoc, we perform unified multimodal instruct tuning on the contributed large-scale instruction following datasets. Quantitative and qualitative experimental results show that UniDoc sets state-of-the-art scores across multiple challenging benchmarks. To the best of our knowledge, this is the first large multimodal model capable of simultaneous text detection, recognition, spotting, and understanding.

Diffusion model is a promising approach to image generation and has been employed for Pose-Guided Person Image Synthesis (PGPIS) with competitive performance. While existing methods simply align the person appearance to the target pose, they are prone to overfitting due to the lack of a high-level semantic understanding on the source person image. In this paper, we propose a novel Coarse-to-Fine Latent Diffusion (CFLD) method for PGPIS. In the absence of image-caption pairs and textual prompts, we develop a novel training paradigm purely based on images to control the generation process of the pre-trained text-to-image diffusion model. A perception-refined decoder is designed to progressively refine a set of learnable queries and extract semantic understanding of person images as a coarse-grained prompt. This allows for the decoupling of fine-grained appearance and pose information controls at different stages, and thus circumventing the potential overfitting problem. To generate more realistic texture details, a hybrid-granularity attention module is proposed to encode multi-scale fine-grained appearance features as bias terms to augment the coarse-grained prompt. Both quantitative and qualitative experimental results on the DeepFashion benchmark demonstrate the superiority of our method over the state of the arts for PGPIS. Code is available at https://github.com/YanzuoLu/CFLD.

Video-based human pose transfer is a video-to-video generation task that animates a plain source human image based on a series of target human poses. Considering the difficulties in transferring highly structural patterns on the garments and discontinuous poses, existing methods often generate unsatisfactory results such as distorted textures and flickering artifacts. To address these issues, we propose a novel Deformable Motion Modulation (DMM) that utilizes geometric kernel offset with adaptive weight modulation to simultaneously perform feature alignment and style transfer. Different from normal style modulation used in style transfer, the proposed modulation mechanism adaptively reconstructs smoothed frames from style codes according to the object shape through an irregular receptive field of view. To enhance the spatio-temporal consistency, we leverage bidirectional propagation to extract the hidden motion information from a warped image sequence generated by noisy poses. The proposed feature propagation significantly enhances the motion prediction ability by forward and backward propagation. Both quantitative and qualitative experimental results demonstrate superiority over the state-of-the-arts in terms of image fidelity and visual continuity. The source code is publicly available at github.com/rocketappslab/bdmm.

Detailed and photorealistic 3D human modeling is essential for various applications and has seen tremendous progress. However, full-body reconstruction from a monocular RGB image remains challenging due to the ill-posed nature of the problem and sophisticated clothing topology with self-occlusions. In this paper, we propose PSHuman, a novel framework that explicitly reconstructs human meshes utilizing priors from the multiview diffusion model. It is found that directly applying multiview diffusion on single-view human images leads to severe geometric distortions, especially on generated faces. To address it, we propose a cross-scale diffusion that models the joint probability distribution of global full-body shape and local facial characteristics, enabling detailed and identity-preserved novel-view generation without any geometric distortion. Moreover, to enhance cross-view body shape consistency of varied human poses, we condition the generative model on parametric models like SMPL-X, which provide body priors and prevent unnatural views inconsistent with human anatomy. Leveraging the generated multi-view normal and color images, we present SMPLX-initialized explicit human carving to recover realistic textured human meshes efficiently. Extensive experimental results and quantitative evaluations on CAPE and THuman2.1 datasets demonstrate PSHumans superiority in geometry details, texture fidelity, and generalization capability.

Person-generic audio-driven face generation is a challenging task in computer vision. Previous methods have achieved remarkable progress in audio-visual synchronization, but there is still a significant gap between current results and practical applications. The challenges are two-fold: 1) Preserving unique individual traits for achieving high-precision lip synchronization. 2) Generating high-quality facial renderings in real-time performance. In this paper, we propose a novel generalized audio-driven framework RealTalk, which consists of an audio-to-expression transformer and a high-fidelity expression-to-face renderer. In the first component, we consider both identity and intra-personal variation features related to speaking lip movements. By incorporating cross-modal attention on the enriched facial priors, we can effectively align lip movements with audio, thus attaining greater precision in expression prediction. In the second component, we design a lightweight facial identity alignment (FIA) module which includes a lip-shape control structure and a face texture reference structure. This novel design allows us to generate fine details in real-time, without depending on sophisticated and inefficient feature alignment modules. Our experimental results, both quantitative and qualitative, on public datasets demonstrate the clear advantages of our method in terms of lip-speech synchronization and generation quality. Furthermore, our method is efficient and requires fewer computational resources, making it well-suited to meet the needs of practical applications.

Visual signals in a video can be divided into content and motion. While content specifies which objects are in the video, motion describes their dynamics. Based on this prior, we propose the Motion and Content decomposed Generative Adversarial Network (MoCoGAN) framework for video generation. The proposed framework generates a video by mapping a sequence of random vectors to a sequence of video frames. Each random vector consists of a content part and a motion part. While the content part is kept fixed, the motion part is realized as a stochastic process. To learn motion and content decomposition in an unsupervised manner, we introduce a novel adversarial learning scheme utilizing both image and video discriminators. Extensive experimental results on several challenging datasets with qualitative and quantitative comparison to the state-of-the-art approaches, verify effectiveness of the proposed framework. In addition, we show that MoCoGAN allows one to generate videos with same content but different motion as well as videos with different content and same motion.

Localizing objects in an unsupervised manner poses significant challenges due to the absence of key visual information such as the appearance, type and number of objects, as well as the lack of labeled object classes typically available in supervised settings. While recent approaches to unsupervised object localization have demonstrated significant progress by leveraging self-supervised visual representations, they often require computationally intensive training processes, resulting in high resource demands in terms of computation, learnable parameters, and data. They also lack explicit modeling of visual context, potentially limiting their accuracy in object localization. To tackle these challenges, we propose a single-stage learning framework, dubbed PEEKABOO, for unsupervised object localization by learning context-based representations at both the pixel- and shape-level of the localized objects through image masking. The key idea is to selectively hide parts of an image and leverage the remaining image information to infer the location of objects without explicit supervision. The experimental results, both quantitative and qualitative, across various benchmark datasets, demonstrate the simplicity, effectiveness and competitive performance of our approach compared to state-of-the-art methods in both single object discovery and unsupervised salient object detection tasks. Code and pre-trained models are available at: https://github.com/hasibzunair/peekaboo

Recent works for face editing usually manipulate the latent space of StyleGAN via the linear semantic directions. However, they usually suffer from the entanglement of facial attributes, need to tune the optimal editing strength, and are limited to binary attributes with strong supervision signals. This paper proposes a novel adaptive nonlinear latent transformation for disentangled and conditional face editing, termed AdaTrans. Specifically, our AdaTrans divides the manipulation process into several finer steps; i.e., the direction and size at each step are conditioned on both the facial attributes and the latent codes. In this way, AdaTrans describes an adaptive nonlinear transformation trajectory to manipulate the faces into target attributes while keeping other attributes unchanged. Then, AdaTrans leverages a predefined density model to constrain the learned trajectory in the distribution of latent codes by maximizing the likelihood of transformed latent code. Moreover, we also propose a disentangled learning strategy under a mutual information framework to eliminate the entanglement among attributes, which can further relax the need for labeled data. Consequently, AdaTrans enables a controllable face editing with the advantages of disentanglement, flexibility with non-binary attributes, and high fidelity. Extensive experimental results on various facial attributes demonstrate the qualitative and quantitative effectiveness of the proposed AdaTrans over existing state-of-the-art methods, especially in the most challenging scenarios with a large age gap and few labeled examples. The source code is available at https://github.com/Hzzone/AdaTrans.

This study investigates identity-preserving image synthesis, an intriguing task in image generation that seeks to maintain a subject's identity while adding a personalized, stylistic touch. Traditional methods, such as Textual Inversion and DreamBooth, have made strides in custom image creation, but they come with significant drawbacks. These include the need for extensive resources and time for fine-tuning, as well as the requirement for multiple reference images. To overcome these challenges, our research introduces a novel approach to identity-preserving synthesis, with a particular focus on human images. Our model leverages a direct feed-forward mechanism, circumventing the need for intensive fine-tuning, thereby facilitating quick and efficient image generation. Central to our innovation is a hybrid guidance framework, which combines stylized images, facial images, and textual prompts to guide the image generation process. This unique combination enables our model to produce a variety of applications, such as artistic portraits and identity-blended images. Our experimental results, including both qualitative and quantitative evaluations, demonstrate the superiority of our method over existing baseline models and previous works, particularly in its remarkable efficiency and ability to preserve the subject's identity with high fidelity.

Seeing is believing, however, the underlying mechanism of how human visual perceptions are intertwined with our cognitions is still a mystery. Thanks to the recent advances in both neuroscience and artificial intelligence, we have been able to record the visually evoked brain activities and mimic the visual perception ability through computational approaches. In this paper, we pay attention to visual stimuli reconstruction by reconstructing the observed images based on portably accessible brain signals, i.e., electroencephalography (EEG) data. Since EEG signals are dynamic in the time-series format and are notorious to be noisy, processing and extracting useful information requires more dedicated efforts; In this paper, we propose a comprehensive pipeline, named NeuroImagen, for reconstructing visual stimuli images from EEG signals. Specifically, we incorporate a novel multi-level perceptual information decoding to draw multi-grained outputs from the given EEG data. A latent diffusion model will then leverage the extracted information to reconstruct the high-resolution visual stimuli images. The experimental results have illustrated the effectiveness of image reconstruction and superior quantitative performance of our proposed method.

While Text-to-Image (T2I) diffusion models excel at generating visually appealing images of individual instances, they struggle to accurately position and control the features generation of multiple instances. The Layout-to-Image (L2I) task was introduced to address the positioning challenges by incorporating bounding boxes as spatial control signals, but it still falls short in generating precise instance features. In response, we propose the Instance Feature Generation (IFG) task, which aims to ensure both positional accuracy and feature fidelity in generated instances. To address the IFG task, we introduce the Instance Feature Adapter (IFAdapter). The IFAdapter enhances feature depiction by incorporating additional appearance tokens and utilizing an Instance Semantic Map to align instance-level features with spatial locations. The IFAdapter guides the diffusion process as a plug-and-play module, making it adaptable to various community models. For evaluation, we contribute an IFG benchmark and develop a verification pipeline to objectively compare models' abilities to generate instances with accurate positioning and features. Experimental results demonstrate that IFAdapter outperforms other models in both quantitative and qualitative evaluations.

Layout generation is the foundation task of intelligent design, which requires the integration of visual aesthetics and harmonious expression of content delivery. However, existing methods still face challenges in generating precise and visually appealing layouts, including blocking, overlap, or spatial misalignment between layouts, which are closely related to the spatial structure of graphic layouts. We find that these methods overly focus on content information and lack constraints on layout spatial structure, resulting in an imbalance of learning content-aware and graphic-aware features. To tackle this issue, we propose Content and Graphic Balance Layout Generation with Transformer-based Diffusion Model (CGB-DM). Specifically, we first design a regulator that balances the predicted content and graphic weight, overcoming the tendency of paying more attention to the content on canvas. Secondly, we introduce a graphic constraint of saliency bounding box to further enhance the alignment of geometric features between layout representations and images. In addition, we adapt a transformer-based diffusion model as the backbone, whose powerful generation capability ensures the quality in layout generation. Extensive experimental results indicate that our method has achieved state-of-the-art performance in both quantitative and qualitative evaluations. Our model framework can also be expanded to other graphic design fields.

Recent diffusion-based human image animation techniques have demonstrated impressive success in synthesizing videos that faithfully follow a given reference identity and a sequence of desired movement poses. Despite this, there are still two limitations: i) an extra reference model is required to align the identity image with the main video branch, which significantly increases the optimization burden and model parameters; ii) the generated video is usually short in time (e.g., 24 frames), hampering practical applications. To address these shortcomings, we present a UniAnimate framework to enable efficient and long-term human video generation. First, to reduce the optimization difficulty and ensure temporal coherence, we map the reference image along with the posture guidance and noise video into a common feature space by incorporating a unified video diffusion model. Second, we propose a unified noise input that supports random noised input as well as first frame conditioned input, which enhances the ability to generate long-term video. Finally, to further efficiently handle long sequences, we explore an alternative temporal modeling architecture based on state space model to replace the original computation-consuming temporal Transformer. Extensive experimental results indicate that UniAnimate achieves superior synthesis results over existing state-of-the-art counterparts in both quantitative and qualitative evaluations. Notably, UniAnimate can even generate highly consistent one-minute videos by iteratively employing the first frame conditioning strategy. Code and models will be publicly available. Project page: https://unianimate.github.io/.

Recently, diffusion-based methods, like InstructPix2Pix (IP2P), have achieved effective instruction-based image editing, requiring only natural language instructions from the user. However, these methods often inadvertently alter unintended areas and struggle with multi-instruction editing, resulting in compromised outcomes. To address these issues, we introduce the Focus on Your Instruction (FoI), a method designed to ensure precise and harmonious editing across multiple instructions without extra training or test-time optimization. In the FoI, we primarily emphasize two aspects: (1) precisely extracting regions of interest for each instruction and (2) guiding the denoising process to concentrate within these regions of interest. For the first objective, we identify the implicit grounding capability of IP2P from the cross-attention between instruction and image, then develop an effective mask extraction method. For the second objective, we introduce a cross attention modulation module for rough isolation of target editing regions and unrelated regions. Additionally, we introduce a mask-guided disentangle sampling strategy to further ensure clear region isolation. Experimental results demonstrate that FoI surpasses existing methods in both quantitative and qualitative evaluations, especially excelling in multi-instruction editing task.

E-commerce authoring involves creating attractive, abundant, and targeted promotional content to drive product sales. The emergence of large language models (LLMs) introduces an innovative paradigm, offering a unified solution to address various authoring tasks within this scenario. However, mainstream LLMs trained on general corpora with common sense knowledge reveal limitations in fitting complex and personalized features unique to e-commerce products and customers. Furthermore, LLMs like GPT-3.5 necessitate remote accessibility, raising concerns about safeguarding voluminous customer privacy data during transmission. This paper proposes the LLaMA-E, the unified and customized instruction-following language models focusing on diverse e-commerce authoring tasks. Specifically, the domain experts create the seed instruction set from the tasks of ads generation, query-enhanced product title rewriting, product classification, purchase intent speculation, and general Q&A. These tasks enable the models to comprehensively understand precise e-commerce authoring knowledge by interleaving features covering typical service aspects of customers, sellers, and platforms. The GPT-3.5 is introduced as a teacher model, which expands the seed instructions to form a training set for the LLaMA-E models with various scales. The experimental results show that the proposed LLaMA-E models achieve state-of-the-art results in quantitative and qualitative evaluations, also exhibiting the advantage in zero-shot scenes. To the best of our knowledge, this study is the first to serve the LLMs to specific e-commerce authoring scenarios.

Regesta are catalogs of summaries of other documents and, in some cases, are the only source of information about the content of such full-length documents. For this reason, they are of great interest to scholars in many social and humanities fields. In this work, we focus on Regesta Pontificum Romanum, a large collection of papal registers. Regesta are visually rich documents, where the layout is as important as the text content to convey the contained information through the structure, and are inherently multi-page documents. Among Digital Humanities techniques that can help scholars efficiently exploit regesta and other documental sources in the form of scanned documents, Document Parsing has emerged as a task to process document images and convert them into machine-readable structured representations, usually markup language. However, current models focus on scientific and business documents, and most of them consider only single-paged documents. To overcome this limitation, in this work, we propose {\mu}gat, an extension of the recently proposed Document parsing Nougat architecture, which can handle elements spanning over the single page limits. Specifically, we adapt Nougat to process a larger, multi-page context, consisting of the previous and the following page, while parsing the current page. Experimental results, both qualitative and quantitative, demonstrate the effectiveness of our proposed approach also in the case of the challenging Regesta Pontificum Romanorum.

While deep convolutional neural networks (CNNs) have achieved impressive success in image denoising with additive white Gaussian noise (AWGN), their performance remains limited on real-world noisy photographs. The main reason is that their learned models are easy to overfit on the simplified AWGN model which deviates severely from the complicated real-world noise model. In order to improve the generalization ability of deep CNN denoisers, we suggest training a convolutional blind denoising network (CBDNet) with more realistic noise model and real-world noisy-clean image pairs. On the one hand, both signal-dependent noise and in-camera signal processing pipeline is considered to synthesize realistic noisy images. On the other hand, real-world noisy photographs and their nearly noise-free counterparts are also included to train our CBDNet. To further provide an interactive strategy to rectify denoising result conveniently, a noise estimation subnetwork with asymmetric learning to suppress under-estimation of noise level is embedded into CBDNet. Extensive experimental results on three datasets of real-world noisy photographs clearly demonstrate the superior performance of CBDNet over state-of-the-arts in terms of quantitative metrics and visual quality. The code has been made available at https://github.com/GuoShi28/CBDNet.

Diffusion models have demonstrated impressive performance in face restoration. Yet, their multi-step inference process remains computationally intensive, limiting their applicability in real-world scenarios. Moreover, existing methods often struggle to generate face images that are harmonious, realistic, and consistent with the subject's identity. In this work, we propose OSDFace, a novel one-step diffusion model for face restoration. Specifically, we propose a visual representation embedder (VRE) to better capture prior information and understand the input face. In VRE, low-quality faces are processed by a visual tokenizer and subsequently embedded with a vector-quantized dictionary to generate visual prompts. Additionally, we incorporate a facial identity loss derived from face recognition to further ensure identity consistency. We further employ a generative adversarial network (GAN) as a guidance model to encourage distribution alignment between the restored face and the ground truth. Experimental results demonstrate that OSDFace surpasses current state-of-the-art (SOTA) methods in both visual quality and quantitative metrics, generating high-fidelity, natural face images with high identity consistency. The code and model will be released at https://github.com/jkwang28/OSDFace.

Diffusion Transformers (DiT), an emerging image and video generation model architecture, has demonstrated great potential because of its high generation quality and scalability properties. Despite the impressive performance, its practical deployment is constrained by computational complexity and redundancy in the sequential denoising process. While feature caching across timesteps has proven effective in accelerating diffusion models, its application to DiT is limited by fundamental architectural differences from U-Net-based approaches. Through empirical analysis of DiT feature dynamics, we identify that significant feature variation between DiT blocks presents a key challenge for feature reusability. To address this, we convert standard DiT into Skip-DiT with skip branches to enhance feature smoothness. Further, we introduce Skip-Cache which utilizes the skip branches to cache DiT features across timesteps at the inference time. We validated effectiveness of our proposal on different DiT backbones for video and image generation, showcasing skip branches to help preserve generation quality and achieve higher speedup. Experimental results indicate that Skip-DiT achieves a 1.5x speedup almost for free and a 2.2x speedup with only a minor reduction in quantitative metrics. Code is available at https://github.com/OpenSparseLLMs/Skip-DiT.git.

Although recent years have witnessed significant advancements in image editing thanks to the remarkable progress of text-to-image diffusion models, the problem of non-rigid image editing still presents its complexities and challenges. Existing methods often fail to achieve consistent results due to the absence of unique identity characteristics. Thus, learning a personalized identity prior might help with consistency in the edited results. In this paper, we explore a novel task: learning the personalized identity prior for text-based non-rigid image editing. To address the problems in jointly learning prior and editing the image, we present LIPE, a two-stage framework designed to customize the generative model utilizing a limited set of images of the same subject, and subsequently employ the model with learned prior for non-rigid image editing. Experimental results demonstrate the advantages of our approach in various editing scenarios over past related leading methods in qualitative and quantitative ways.

Nailfold capillaroscopy is a well-established method for assessing health conditions, but the untapped potential of automated medical image analysis using machine learning remains despite recent advancements. In this groundbreaking study, we present a pioneering effort in constructing a comprehensive dataset-321 images, 219 videos, 68 clinic reports, with expert annotations-that serves as a crucial resource for training deep-learning models. Leveraging this dataset, we propose an end-to-end nailfold capillary analysis pipeline capable of automatically detecting and measuring diverse morphological and dynamic features. Experimental results demonstrate sub-pixel measurement accuracy and 90% accuracy in predicting abnormality portions, highlighting its potential for advancing quantitative medical research and enabling pervasive computing in healthcare. We've shared our open-source codes and data (available at https://github.com/THU-CS-PI-LAB/ANFC-Automated-Nailfold-Capillary) to contribute to transformative progress in computational medical image analysis.

Recent studies have explored combining different LoRAs to jointly generate learned style and content. However, existing methods either fail to effectively preserve both the original subject and style simultaneously or require additional training. In this paper, we argue that the intrinsic properties of LoRA can effectively guide diffusion models in merging learned subject and style. Building on this insight, we propose K-LoRA, a simple yet effective training-free LoRA fusion approach. In each attention layer, K-LoRA compares the Top-K elements in each LoRA to be fused, determining which LoRA to select for optimal fusion. This selection mechanism ensures that the most representative features of both subject and style are retained during the fusion process, effectively balancing their contributions. Experimental results demonstrate that the proposed method effectively integrates the subject and style information learned by the original LoRAs, outperforming state-of-the-art training-based approaches in both qualitative and quantitative results.

Collecting accurate camera poses of training images has been shown to well serve the learning of 3D-aware generative adversarial networks (GANs) yet can be quite expensive in practice. This work targets learning 3D-aware GANs from unposed images, for which we propose to perform on-the-fly pose estimation of training images with a learned template feature field (TeFF). Concretely, in addition to a generative radiance field as in previous approaches, we ask the generator to also learn a field from 2D semantic features while sharing the density from the radiance field. Such a framework allows us to acquire a canonical 3D feature template leveraging the dataset mean discovered by the generative model, and further efficiently estimate the pose parameters on real data. Experimental results on various challenging datasets demonstrate the superiority of our approach over state-of-the-art alternatives from both the qualitative and the quantitative perspectives.

Existing real-world video super-resolution (VSR) methods focus on designing a general degradation pipeline for open-domain videos while ignoring data intrinsic characteristics which strongly limit their performance when applying to some specific domains (e.g. animation videos). In this paper, we thoroughly explore the characteristics of animation videos and leverage the rich priors in real-world animation data for a more practical animation VSR model. In particular, we propose a multi-scale Vector-Quantized Degradation model for animation video Super-Resolution (VQD-SR) to decompose the local details from global structures and transfer the degradation priors in real-world animation videos to a learned vector-quantized codebook for degradation modeling. A rich-content Real Animation Low-quality (RAL) video dataset is collected for extracting the priors. We further propose a data enhancement strategy for high-resolution (HR) training videos based on our observation that existing HR videos are mostly collected from the Web which contains conspicuous compression artifacts. The proposed strategy is valid to lift the upper bound of animation VSR performance, regardless of the specific VSR model. Experimental results demonstrate the superiority of the proposed VQD-SR over state-of-the-art methods, through extensive quantitative and qualitative evaluations of the latest animation video super-resolution benchmark.

Video super-resolution (VSR) aims to restore a sequence of high-resolution (HR) frames from their low-resolution (LR) counterparts. Although some progress has been made, there are grand challenges to effectively utilize temporal dependency in entire video sequences. Existing approaches usually align and aggregate video frames from limited adjacent frames (e.g., 5 or 7 frames), which prevents these approaches from satisfactory results. In this paper, we take one step further to enable effective spatio-temporal learning in videos. We propose a novel Trajectory-aware Transformer for Video Super-Resolution (TTVSR). In particular, we formulate video frames into several pre-aligned trajectories which consist of continuous visual tokens. For a query token, self-attention is only learned on relevant visual tokens along spatio-temporal trajectories. Compared with vanilla vision Transformers, such a design significantly reduces the computational cost and enables Transformers to model long-range features. We further propose a cross-scale feature tokenization module to overcome scale-changing problems that often occur in long-range videos. Experimental results demonstrate the superiority of the proposed TTVSR over state-of-the-art models, by extensive quantitative and qualitative evaluations in four widely-used video super-resolution benchmarks. Both code and pre-trained models can be downloaded at https://github.com/researchmm/TTVSR.

High-fidelity and efficient audio-driven talking head generation has been a key research topic in computer graphics and computer vision. In this work, we study vector image based audio-driven talking head generation. Compared with directly animating the raster image that most widely used in existing works, vector image enjoys its excellent scalability being used for many applications. There are two main challenges for vector image based talking head generation: the high-quality vector image reconstruction w.r.t. the source portrait image and the vivid animation w.r.t. the audio signal. To address these, we propose a novel scalable vector graphic reconstruction and animation method, dubbed VectorTalker. Specifically, for the highfidelity reconstruction, VectorTalker hierarchically reconstructs the vector image in a coarse-to-fine manner. For the vivid audio-driven facial animation, we propose to use facial landmarks as intermediate motion representation and propose an efficient landmark-driven vector image deformation module. Our approach can handle various styles of portrait images within a unified framework, including Japanese manga, cartoon, and photorealistic images. We conduct extensive quantitative and qualitative evaluations and the experimental results demonstrate the superiority of VectorTalker in both vector graphic reconstruction and audio-driven animation.

Image-based virtual try-on strives to transfer the appearance of a clothing item onto the image of a target person. Prior work focuses mainly on upper-body clothes (e.g. t-shirts, shirts, and tops) and neglects full-body or lower-body items. This shortcoming arises from a main factor: current publicly available datasets for image-based virtual try-on do not account for this variety, thus limiting progress in the field. To address this deficiency, we introduce Dress Code, which contains images of multi-category clothes. Dress Code is more than 3x larger than publicly available datasets for image-based virtual try-on and features high-resolution paired images (1024x768) with front-view, full-body reference models. To generate HD try-on images with high visual quality and rich in details, we propose to learn fine-grained discriminating features. Specifically, we leverage a semantic-aware discriminator that makes predictions at pixel-level instead of image- or patch-level. Extensive experimental evaluation demonstrates that the proposed approach surpasses the baselines and state-of-the-art competitors in terms of visual quality and quantitative results. The Dress Code dataset is publicly available at https://github.com/aimagelab/dress-code.

It is well known the adversarial optimization of GAN-based image super-resolution (SR) methods makes the preceding SR model generate unpleasant and undesirable artifacts, leading to large distortion. We attribute the cause of such distortions to the poor calibration of the discriminator, which hampers its ability to provide meaningful feedback to the generator for learning high-quality images. To address this problem, we propose a simple but non-travel diffusion-style data augmentation scheme for current GAN-based SR methods, known as DifAugGAN. It involves adapting the diffusion process in generative diffusion models for improving the calibration of the discriminator during training motivated by the successes of data augmentation schemes in the field to achieve good calibration. Our DifAugGAN can be a Plug-and-Play strategy for current GAN-based SISR methods to improve the calibration of the discriminator and thus improve SR performance. Extensive experimental evaluations demonstrate the superiority of DifAugGAN over state-of-the-art GAN-based SISR methods across both synthetic and real-world datasets, showcasing notable advancements in both qualitative and quantitative results.

Procedural Content Generation (PCG) is powerful in creating high-quality 3D contents, yet controlling it to produce desired shapes is difficult and often requires extensive parameter tuning. Inverse Procedural Content Generation aims to automatically find the best parameters under the input condition. However, existing sampling-based and neural network-based methods still suffer from numerous sample iterations or limited controllability. In this work, we present DI-PCG, a novel and efficient method for Inverse PCG from general image conditions. At its core is a lightweight diffusion transformer model, where PCG parameters are directly treated as the denoising target and the observed images as conditions to control parameter generation. DI-PCG is efficient and effective. With only 7.6M network parameters and 30 GPU hours to train, it demonstrates superior performance in recovering parameters accurately, and generalizing well to in-the-wild images. Quantitative and qualitative experiment results validate the effectiveness of DI-PCG in inverse PCG and image-to-3D generation tasks. DI-PCG offers a promising approach for efficient inverse PCG and represents a valuable exploration step towards a 3D generation path that models how to construct a 3D asset using parametric models.

The generation of 3D scenes from user-specified conditions offers a promising avenue for alleviating the production burden in 3D applications. Previous studies required significant effort to realize the desired scene, owing to limited control conditions. We propose a method for controlling and generating 3D scenes under multimodal conditions using partial images, layout information represented in the top view, and text prompts. Combining these conditions to generate a 3D scene involves the following significant difficulties: (1) the creation of large datasets, (2) reflection on the interaction of multimodal conditions, and (3) domain dependence of the layout conditions. We decompose the process of 3D scene generation into 2D image generation from the given conditions and 3D scene generation from 2D images. 2D image generation is achieved by fine-tuning a pretrained text-to-image model with a small artificial dataset of partial images and layouts, and 3D scene generation is achieved by layout-conditioned depth estimation and neural radiance fields (NeRF), thereby avoiding the creation of large datasets. The use of a common representation of spatial information using 360-degree images allows for the consideration of multimodal condition interactions and reduces the domain dependence of the layout control. The experimental results qualitatively and quantitatively demonstrated that the proposed method can generate 3D scenes in diverse domains, from indoor to outdoor, according to multimodal conditions.

In this paper, we consider a novel research problem: music-to-text synaesthesia. Different from the classical music tagging problem that classifies a music recording into pre-defined categories, music-to-text synaesthesia aims to generate descriptive texts from music recordings with the same sentiment for further understanding. As existing music-related datasets do not contain the semantic descriptions on music recordings, we collect a new dataset that contains 1,955 aligned pairs of classical music recordings and text descriptions. Based on this, we build a computational model to generate sentences that can describe the content of the music recording. To tackle the highly non-discriminative classical music, we design a group topology-preservation loss, which considers more samples as a group reference and preserves the relative topology among different samples. Extensive experimental results qualitatively and quantitatively demonstrate the effectiveness of our proposed model over five heuristics or pre-trained competitive methods and their variants on our collected dataset.

Video view synthesis, allowing for the creation of visually appealing frames from arbitrary viewpoints and times, offers immersive viewing experiences. Neural radiance fields, particularly NeRF, initially developed for static scenes, have spurred the creation of various methods for video view synthesis. However, the challenge for video view synthesis arises from motion blur, a consequence of object or camera movement during exposure, which hinders the precise synthesis of sharp spatio-temporal views. In response, we propose a novel dynamic deblurring NeRF framework for blurry monocular video, called DyBluRF, consisting of an Interleave Ray Refinement (IRR) stage and a Motion Decomposition-based Deblurring (MDD) stage. Our DyBluRF is the first that addresses and handles the novel view synthesis for blurry monocular video. The IRR stage jointly reconstructs dynamic 3D scenes and refines the inaccurate camera pose information to combat imprecise pose information extracted from the given blurry frames. The MDD stage is a novel incremental latent sharp-rays prediction (ILSP) approach for the blurry monocular video frames by decomposing the latent sharp rays into global camera motion and local object motion components. Extensive experimental results demonstrate that our DyBluRF outperforms qualitatively and quantitatively the very recent state-of-the-art methods. Our project page including source codes and pretrained model are publicly available at https://kaist-viclab.github.io/dyblurf-site/.

We introduce SynthLight, a diffusion model for portrait relighting. Our approach frames image relighting as a re-rendering problem, where pixels are transformed in response to changes in environmental lighting conditions. Using a physically-based rendering engine, we synthesize a dataset to simulate this lighting-conditioned transformation with 3D head assets under varying lighting. We propose two training and inference strategies to bridge the gap between the synthetic and real image domains: (1) multi-task training that takes advantage of real human portraits without lighting labels; (2) an inference time diffusion sampling procedure based on classifier-free guidance that leverages the input portrait to better preserve details. Our method generalizes to diverse real photographs and produces realistic illumination effects, including specular highlights and cast shadows, while preserving the subject's identity. Our quantitative experiments on Light Stage data demonstrate results comparable to state-of-the-art relighting methods. Our qualitative results on in-the-wild images showcase rich and unprecedented illumination effects. Project Page: https://vrroom.github.io/synthlight/

Speech-driven 3D motion synthesis seeks to create lifelike animations based on human speech, with potential uses in virtual reality, gaming, and the film production. Existing approaches reply solely on speech audio for motion generation, leading to inaccurate and inflexible synthesis results. To mitigate this problem, we introduce a novel text-guided 3D human motion synthesis method, termed T3M. Unlike traditional approaches, T3M allows precise control over motion synthesis via textual input, enhancing the degree of diversity and user customization. The experiment results demonstrate that T3M can greatly outperform the state-of-the-art methods in both quantitative metrics and qualitative evaluations. We have publicly released our code at https://github.com/Gloria2tt/T3M.git{https://github.com/Gloria2tt/T3M.git}

Recent text-to-image diffusion models excel at generating high-resolution images from text but struggle with precise control over spatial composition and object counting. To address these challenges, several studies developed layout-to-image (L2I) approaches that incorporate layout instructions into text-to-image models. However, existing L2I methods typically require either fine-tuning pretrained parameters or training additional control modules for the diffusion models. In this work, we propose a novel zero-shot L2I approach, BACON (Boundary Attention Constrained generation), which eliminates the need for additional modules or fine-tuning. Specifically, we use text-visual cross-attention feature maps to quantify inconsistencies between the layout of the generated images and the provided instructions, and then compute loss functions to optimize latent features during the diffusion reverse process. To enhance spatial controllability and mitigate semantic failures in complex layout instructions, we leverage pixel-to-pixel correlations in the self-attention feature maps to align cross-attention maps and combine three loss functions constrained by boundary attention to update latent features. Comprehensive experimental results on both L2I and non-L2I pretrained diffusion models demonstrate that our method outperforms existing zero-shot L2I techniuqes both quantitatively and qualitatively in terms of image composition on the DrawBench and HRS benchmarks.

Many individuals are likely to face a legal dispute at some point in their lives, but their lack of understanding of how to navigate these complex issues often renders them vulnerable. The advancement of natural language processing opens new avenues for bridging this legal literacy gap through the development of automated legal aid systems. However, existing legal question answering (LQA) approaches often suffer from a narrow scope, being either confined to specific legal domains or limited to brief, uninformative responses. In this work, we propose an end-to-end methodology designed to generate long-form answers to any statutory law questions, utilizing a "retrieve-then-read" pipeline. To support this approach, we introduce and release the Long-form Legal Question Answering (LLeQA) dataset, comprising 1,868 expert-annotated legal questions in the French language, complete with detailed answers rooted in pertinent legal provisions. Our experimental results demonstrate promising performance on automatic evaluation metrics, but a qualitative analysis uncovers areas for refinement. As one of the only comprehensive, expert-annotated long-form LQA dataset, LLeQA has the potential to not only accelerate research towards resolving a significant real-world issue, but also act as a rigorous benchmark for evaluating NLP models in specialized domains. We publicly release our code, data, and models.

Large language models (LLMs) use pretraining to predict the subsequent word; however, their expansion requires significant computing resources. Numerous big tech companies and research institutes have developed multilingual LLMs (MLLMs) to meet current demands, overlooking less-resourced languages (LRLs). This study proposed three strategies to enhance the performance of LRLs based on the publicly available MLLMs. First, the MLLM vocabularies of LRLs were expanded to enhance expressiveness. Second, bilingual data were used for pretraining to align the high- and less-resourced languages. Third, a high-quality small-scale instruction dataset was constructed and instruction-tuning was performed to augment the LRL. The experiments employed the Llama2 model and Korean was used as the LRL, which was quantitatively evaluated against other developed LLMs across eight tasks. Furthermore, a qualitative assessment was performed based on human evaluation and GPT4. Experimental results showed that our proposed Bllossom model exhibited superior performance in qualitative analyses compared to previously proposed Korean monolingual models.

Large-scale text-to-image diffusion models have significantly improved the state of the art in generative image modelling and allow for an intuitive and powerful user interface to drive the image generation process. Expressing spatial constraints, e.g. to position specific objects in particular locations, is cumbersome using text; and current text-based image generation models are not able to accurately follow such instructions. In this paper we consider image generation from text associated with segments on the image canvas, which combines an intuitive natural language interface with precise spatial control over the generated content. We propose ZestGuide, a zero-shot segmentation guidance approach that can be plugged into pre-trained text-to-image diffusion models, and does not require any additional training. It leverages implicit segmentation maps that can be extracted from cross-attention layers, and uses them to align the generation with input masks. Our experimental results combine high image quality with accurate alignment of generated content with input segmentations, and improve over prior work both quantitatively and qualitatively, including methods that require training on images with corresponding segmentations. Compared to Paint with Words, the previous state-of-the art in image generation with zero-shot segmentation conditioning, we improve by 5 to 10 mIoU points on the COCO dataset with similar FID scores.

While large language models demonstrate remarkable capabilities, they often present challenges in terms of safety, alignment with human values, and stability during training. Here, we focus on two prevalent methods used to align these models, Supervised Fine-Tuning (SFT) and Reinforcement Learning from Human Feedback (RLHF). SFT is simple and robust, powering a host of open-source models, while RLHF is a more sophisticated method used in top-tier models like ChatGPT but also suffers from instability and susceptibility to reward hacking. We propose a novel approach, Supervised Iterative Learning from Human Feedback (SuperHF), which seeks to leverage the strengths of both methods. Our hypothesis is two-fold: that the reward model used in RLHF is critical for efficient data use and model generalization and that the use of Proximal Policy Optimization (PPO) in RLHF may not be necessary and could contribute to instability issues. SuperHF replaces PPO with a simple supervised loss and a Kullback-Leibler (KL) divergence prior. It creates its own training data by repeatedly sampling a batch of model outputs and filtering them through the reward model in an online learning regime. We then break down the reward optimization problem into three components: robustly optimizing the training rewards themselves, preventing reward hacking-exploitation of the reward model that degrades model performance-as measured by a novel METEOR similarity metric, and maintaining good performance on downstream evaluations. Our experimental results show SuperHF exceeds PPO-based RLHF on the training objective, easily and favorably trades off high reward with low reward hacking, improves downstream calibration, and performs the same on our GPT-4 based qualitative evaluation scheme all the while being significantly simpler to implement, highlighting SuperHF's potential as a competitive language model alignment technique.

Low-light image enhancement task is essential yet challenging as it is ill-posed intrinsically. Previous arts mainly focus on the low-light images captured in the visible spectrum using pixel-wise loss, which limits the capacity of recovering the brightness, contrast, and texture details due to the small number of income photons. In this work, we propose a novel approach to increase the visibility of images captured under low-light environments by removing the in-camera infrared (IR) cut-off filter, which allows for the capture of more photons and results in improved signal-to-noise ratio due to the inclusion of information from the IR spectrum. To verify the proposed strategy, we collect a paired dataset of low-light images captured without the IR cut-off filter, with corresponding long-exposure reference images with an external filter. The experimental results on the proposed dataset demonstrate the effectiveness of the proposed method, showing better performance quantitatively and qualitatively. The dataset and code are publicly available at https://wyf0912.github.io/ELIEI/

Convolutional Neural Networks have demonstrated superior performance on single image depth estimation in recent years. These works usually use stacked spatial pooling or strided convolution to get high-level information which are common practices in classification task. However, depth estimation is a dense prediction problem and low-resolution feature maps usually generate blurred depth map which is undesirable in application. In order to produce high quality depth map, say clean and accurate, we propose a network consists of a Dense Feature Extractor (DFE) and a Depth Map Generator (DMG). The DFE combines ResNet and dilated convolutions. It extracts multi-scale information from input image while keeping the feature maps dense. As for DMG, we use attention mechanism to fuse multi-scale features produced in DFE. Our Network is trained end-to-end and does not need any post-processing. Hence, it runs fast and can predict depth map in about 15 fps. Experiment results show that our method is competitive with the state-of-the-art in quantitative evaluation, but can preserve better structural details of the scene depth.

Personalized text-to-image generation models enable users to create images that depict their individual possessions in diverse scenes, finding applications in various domains. To achieve the personalization capability, existing methods rely on finetuning a text-to-image foundation model on a user's custom dataset, which can be non-trivial for general users, resource-intensive, and time-consuming. Despite attempts to develop finetuning-free methods, their generation quality is much lower compared to their finetuning counterparts. In this paper, we propose Joint-Image Diffusion (\jedi), an effective technique for learning a finetuning-free personalization model. Our key idea is to learn the joint distribution of multiple related text-image pairs that share a common subject. To facilitate learning, we propose a scalable synthetic dataset generation technique. Once trained, our model enables fast and easy personalization at test time by simply using reference images as input during the sampling process. Our approach does not require any expensive optimization process or additional modules and can faithfully preserve the identity represented by any number of reference images. Experimental results show that our model achieves state-of-the-art generation quality, both quantitatively and qualitatively, significantly outperforming both the prior finetuning-based and finetuning-free personalization baselines.

Current opinion summarization systems simply generate summaries reflecting important opinions from customer reviews, but the generated summaries may not attract the reader's attention. Although it is helpful to automatically generate professional reviewer-like summaries from customer reviews, collecting many training pairs of customer and professional reviews is generally tricky. We propose a weakly supervised opinion summarization framework, Noisy Pairing and Partial Supervision (NAPA) that can build a stylized opinion summarization system with no customer-professional review pairs. Experimental results show consistent improvements in automatic evaluation metrics, and qualitative analysis shows that our weakly supervised opinion summarization system can generate summaries that look more like those written by professional reviewers.

Optical flow, which captures motion information across frames, is exploited in recent video inpainting methods through propagating pixels along its trajectories. However, the hand-crafted flow-based processes in these methods are applied separately to form the whole inpainting pipeline. Thus, these methods are less efficient and rely heavily on the intermediate results from earlier stages. In this paper, we propose an End-to-End framework for Flow-Guided Video Inpainting (E^2FGVI) through elaborately designed three trainable modules, namely, flow completion, feature propagation, and content hallucination modules. The three modules correspond with the three stages of previous flow-based methods but can be jointly optimized, leading to a more efficient and effective inpainting process. Experimental results demonstrate that the proposed method outperforms state-of-the-art methods both qualitatively and quantitatively and shows promising efficiency. The code is available at https://github.com/MCG-NKU/E2FGVI.

Recent studies have determined that the learned token embeddings of large-scale neural language models are degenerated to be anisotropic with a narrow-cone shape. This phenomenon, called the representation degeneration problem, facilitates an increase in the overall similarity between token embeddings that negatively affect the performance of the models. Although the existing methods that address the degeneration problem based on observations of the phenomenon triggered by the problem improves the performance of the text generation, the training dynamics of token embeddings behind the degeneration problem are still not explored. In this study, we analyze the training dynamics of the token embeddings focusing on rare token embedding. We demonstrate that the specific part of the gradient for rare token embeddings is the key cause of the degeneration problem for all tokens during training stage. Based on the analysis, we propose a novel method called, adaptive gradient gating (AGG). AGG addresses the degeneration problem by gating the specific part of the gradient for rare token embeddings. Experimental results from language modeling, word similarity, and machine translation tasks quantitatively and qualitatively verify the effectiveness of AGG.

While current face animation methods can manipulate expressions individually, they suffer from several limitations. The expressions manipulated by some motion-based facial reenactment models are crude. Other ideas modeled with facial action units cannot generalize to arbitrary expressions not covered by annotations. In this paper, we introduce a novel Geometry-aware Facial Expression Translation (GaFET) framework, which is based on parametric 3D facial representations and can stably decoupled expression. Among them, a Multi-level Feature Aligned Transformer is proposed to complement non-geometric facial detail features while addressing the alignment challenge of spatial features. Further, we design a De-expression model based on StyleGAN, in order to reduce the learning difficulty of GaFET in unpaired "in-the-wild" images. Extensive qualitative and quantitative experiments demonstrate that we achieve higher-quality and more accurate facial expression transfer results compared to state-of-the-art methods, and demonstrate applicability of various poses and complex textures. Besides, videos or annotated training data are omitted, making our method easier to use and generalize.

Face aging is an ill-posed problem because multiple plausible aging patterns may correspond to a given input. Most existing methods often produce one deterministic estimation. This paper proposes a novel CLIP-driven Pluralistic Aging Diffusion Autoencoder (PADA) to enhance the diversity of aging patterns. First, we employ diffusion models to generate diverse low-level aging details via a sequential denoising reverse process. Second, we present Probabilistic Aging Embedding (PAE) to capture diverse high-level aging patterns, which represents age information as probabilistic distributions in the common CLIP latent space. A text-guided KL-divergence loss is designed to guide this learning. Our method can achieve pluralistic face aging conditioned on open-world aging texts and arbitrary unseen face images. Qualitative and quantitative experiments demonstrate that our method can generate more diverse and high-quality plausible aging results.

As a popular comic style, manga offers a unique impression by utilizing a rich set of bitonal patterns, or screentones, for illustration. However, screentones can easily be contaminated with visual-unpleasant aliasing and/or blurriness after resampling, which harms its visualization on displays of diverse resolutions. To address this problem, we propose the first manga retargeting method that synthesizes a rescaled manga image while retaining the screentone in each screened region. This is a non-trivial task as accurate region-wise segmentation remains challenging. Fortunately, the rescaled manga shares the same region-wise screentone correspondences with the original manga, which enables us to simplify the screentone synthesis problem as an anchor-based proposals selection and rearrangement problem. Specifically, we design a novel manga sampling strategy to generate aliasing-free screentone proposals, based on hierarchical grid-based anchors that connect the correspondences between the original and the target rescaled manga. Furthermore, a Recurrent Proposal Selection Module (RPSM) is proposed to adaptively integrate these proposals for target screentone synthesis. Besides, to deal with the translation insensitivity nature of screentones, we propose a translation-invariant screentone loss to facilitate the training convergence. Extensive qualitative and quantitative experiments are conducted to verify the effectiveness of our method, and notably compelling results are achieved compared to existing alternative techniques.

Most convolutional network (CNN)-based inpainting methods adopt standard convolution to indistinguishably treat valid pixels and holes, making them limited in handling irregular holes and more likely to generate inpainting results with color discrepancy and blurriness. Partial convolution has been suggested to address this issue, but it adopts handcrafted feature re-normalization, and only considers forward mask-updating. In this paper, we present a learnable attention map module for learning feature renormalization and mask-updating in an end-to-end manner, which is effective in adapting to irregular holes and propagation of convolution layers. Furthermore, learnable reverse attention maps are introduced to allow the decoder of U-Net to concentrate on filling in irregular holes instead of reconstructing both holes and known regions, resulting in our learnable bidirectional attention maps. Qualitative and quantitative experiments show that our method performs favorably against state-of-the-arts in generating sharper, more coherent and visually plausible inpainting results. The source code and pre-trained models will be available.

Denoising diffusion probabilistic models (DDPMs) are becoming the leading paradigm for generative models. It has recently shown breakthroughs in audio synthesis, time series imputation and forecasting. In this paper, we propose Diffusion-TS, a novel diffusion-based framework that generates multivariate time series samples of high quality by using an encoder-decoder transformer with disentangled temporal representations, in which the decomposition technique guides Diffusion-TS to capture the semantic meaning of time series while transformers mine detailed sequential information from the noisy model input. Different from existing diffusion-based approaches, we train the model to directly reconstruct the sample instead of the noise in each diffusion step, combining a Fourier-based loss term. Diffusion-TS is expected to generate time series satisfying both interpretablity and realness. In addition, it is shown that the proposed Diffusion-TS can be easily extended to conditional generation tasks, such as forecasting and imputation, without any model changes. This also motivates us to further explore the performance of Diffusion-TS under irregular settings. Finally, through qualitative and quantitative experiments, results show that Diffusion-TS achieves the state-of-the-art results on various realistic analyses of time series.

A significant research effort is focused on exploiting the amazing capacities of pretrained diffusion models for the editing of images. They either finetune the model, or invert the image in the latent space of the pretrained model. However, they suffer from two problems: (1) Unsatisfying results for selected regions, and unexpected changes in nonselected regions. (2) They require careful text prompt editing where the prompt should include all visual objects in the input image. To address this, we propose two improvements: (1) Only optimizing the input of the value linear network in the cross-attention layers, is sufficiently powerful to reconstruct a real image. (2) We propose attention regularization to preserve the object-like attention maps after editing, enabling us to obtain accurate style editing without invoking significant structural changes. We further improve the editing technique which is used for the unconditional branch of classifier-free guidance, as well as the conditional one as used by P2P. Extensive experimental prompt-editing results on a variety of images, demonstrate qualitatively and quantitatively that our method has superior editing capabilities than existing and concurrent works.

Several recent studies have elucidated why knowledge distillation (KD) improves model performance. However, few have researched the other advantages of KD in addition to its improving model performance. In this study, we have attempted to show that KD enhances the interpretability as well as the accuracy of models. We measured the number of concept detectors identified in network dissection for a quantitative comparison of model interpretability. We attributed the improvement in interpretability to the class-similarity information transferred from the teacher to student models. First, we confirmed the transfer of class-similarity information from the teacher to student model via logit distillation. Then, we analyzed how class-similarity information affects model interpretability in terms of its presence or absence and degree of similarity information. We conducted various quantitative and qualitative experiments and examined the results on different datasets, different KD methods, and according to different measures of interpretability. Our research showed that KD models by large models could be used more reliably in various fields.

Video Detailed Captioning (VDC) is a crucial task for vision-language bridging, enabling fine-grained descriptions of complex video content. In this paper, we first comprehensively benchmark current state-of-the-art approaches and systematically identified two critical limitations: biased capability towards specific captioning aspect and misalignment with human preferences. To address these deficiencies, we propose Cockatiel, a novel three-stage training pipeline that ensembles synthetic and human-aligned training for improving VDC performance. In the first stage, we derive a scorer from a meticulously annotated dataset to select synthetic captions high-performing on certain fine-grained video-caption alignment and human-preferred while disregarding others. Then, we train Cockatiel-13B, using this curated dataset to infuse it with assembled model strengths and human preferences. Finally, we further distill Cockatiel-8B from Cockatiel-13B for the ease of usage. Extensive quantitative and qualitative experiments reflect the effectiveness of our method, as we not only set new state-of-the-art performance on VDCSCORE in a dimension-balanced way but also surpass leading alternatives on human preference by a large margin as depicted by the human evaluation results.

Audio-driven emotional 3D face animation aims to generate emotionally expressive talking heads with synchronized lip movements. However, previous research has often overlooked the influence of diverse emotions on facial expressions or proved unsuitable for driving MetaHuman models. In response to this deficiency, we introduce EmoFace, a novel audio-driven methodology for creating facial animations with vivid emotional dynamics. Our approach can generate facial expressions with multiple emotions, and has the ability to generate random yet natural blinks and eye movements, while maintaining accurate lip synchronization. We propose independent speech encoders and emotion encoders to learn the relationship between audio, emotion and corresponding facial controller rigs, and finally map into the sequence of controller values. Additionally, we introduce two post-processing techniques dedicated to enhancing the authenticity of the animation, particularly in blinks and eye movements. Furthermore, recognizing the scarcity of emotional audio-visual data suitable for MetaHuman model manipulation, we contribute an emotional audio-visual dataset and derive control parameters for each frames. Our proposed methodology can be applied in producing dialogues animations of non-playable characters (NPCs) in video games, and driving avatars in virtual reality environments. Our further quantitative and qualitative experiments, as well as an user study comparing with existing researches show that our approach demonstrates superior results in driving 3D facial models. The code and sample data are available at https://github.com/SJTU-Lucy/EmoFace.

We present a web-based software tool, the Virtual Quantum Optics Laboratory (VQOL), that may be used for designing and executing realistic simulations of quantum optics experiments. A graphical user interface allows one to rapidly build and configure a variety of different optical experiments, while the runtime environment provides unique capabilities for visualization and analysis. All standard linear optical components are available as well as sources of thermal, coherent, and entangled Gaussian states. A unique aspect of VQOL is the introduction of non-Gaussian measurements using detectors modeled as deterministic devices that "click" when the amplitude of the light falls above a given threshold. We describe the underlying theoretical models and provide several illustrative examples. We find that VQOL provides a a faithful representation of many experimental quantum optics phenomena and may serve as both a useful instructional tool for students as well as a valuable research tool for practitioners.

Physical simulations produce excellent predictions of weather effects. Neural radiance fields produce SOTA scene models. We describe a novel NeRF-editing procedure that can fuse physical simulations with NeRF models of scenes, producing realistic movies of physical phenomena in those scenes. Our application -- Climate NeRF -- allows people to visualize what climate change outcomes will do to them. ClimateNeRF allows us to render realistic weather effects, including smog, snow, and flood. Results can be controlled with physically meaningful variables like water level. Qualitative and quantitative studies show that our simulated results are significantly more realistic than those from SOTA 2D image editing and SOTA 3D NeRF stylization.

With applications ranging from metabolomics to histopathology, quantitative phase microscopy (QPM) is a powerful label-free imaging modality. Despite significant advances in fast multiplexed imaging sensors and deep-learning-based inverse solvers, the throughput of QPM is currently limited by the speed of electronic hardware. Complementarily, to improve throughput further, here we propose to acquire images in a compressed form such that more information can be transferred beyond the existing electronic hardware bottleneck. To this end, we present a learnable optical compression-decompression framework that learns content-specific features. The proposed differentiable quantitative phase microscopy (partial mu) first uses learnable optical feature extractors as image compressors. The intensity representation produced by these networks is then captured by the imaging sensor. Finally, a reconstruction network running on electronic hardware decompresses the QPM images. In numerical experiments, the proposed system achieves compression of times 64 while maintaining the SSIM of sim 0.90 and PSNR of sim 30 dB on cells. The results demonstrated by our experiments open up a new pathway for achieving end-to-end optimized (i.e., optics and electronic) compact QPM systems that may provide unprecedented throughput improvements.

Despite its importance to experimental design, statistical power (the probability that, given a real effect, an experiment will reject the null hypothesis) has largely been ignored by the NLP community. Underpowered experiments make it more difficult to discern the difference between statistical noise and meaningful model improvements, and increase the chances of exaggerated findings. By meta-analyzing a set of existing NLP papers and datasets, we characterize typical power for a variety of settings and conclude that underpowered experiments are common in the NLP literature. In particular, for several tasks in the popular GLUE benchmark, small test sets mean that most attempted comparisons to state of the art models will not be adequately powered. Similarly, based on reasonable assumptions, we find that the most typical experimental design for human rating studies will be underpowered to detect small model differences, of the sort that are frequently studied. For machine translation, we find that typical test sets of 2000 sentences have approximately 75% power to detect differences of 1 BLEU point. To improve the situation going forward, we give an overview of best practices for power analysis in NLP and release a series of notebooks to assist with future power analyses.

Inspired by the remarkable success of Latent Diffusion Models (LDMs) for image synthesis, we study LDM for text-to-video generation, which is a formidable challenge due to the computational and memory constraints during both model training and inference. A single LDM is usually only capable of generating a very limited number of video frames. Some existing works focus on separate prediction models for generating more video frames, which suffer from additional training cost and frame-level jittering, however. In this paper, we propose a framework called "Reuse and Diffuse" dubbed VidRD to produce more frames following the frames already generated by an LDM. Conditioned on an initial video clip with a small number of frames, additional frames are iteratively generated by reusing the original latent features and following the previous diffusion process. Besides, for the autoencoder used for translation between pixel space and latent space, we inject temporal layers into its decoder and fine-tune these layers for higher temporal consistency. We also propose a set of strategies for composing video-text data that involve diverse content from multiple existing datasets including video datasets for action recognition and image-text datasets. Extensive experiments show that our method achieves good results in both quantitative and qualitative evaluations. Our project page is available https://anonymous0x233.github.io/ReuseAndDiffuse/{here}.

Diffusion models have demonstrated great success in text-to-video (T2V) generation. However, existing methods may face challenges when handling complex (long) video generation scenarios that involve multiple objects or dynamic changes in object numbers. To address these limitations, we propose VideoTetris, a novel framework that enables compositional T2V generation. Specifically, we propose spatio-temporal compositional diffusion to precisely follow complex textual semantics by manipulating and composing the attention maps of denoising networks spatially and temporally. Moreover, we propose an enhanced video data preprocessing to enhance the training data regarding motion dynamics and prompt understanding, equipped with a new reference frame attention mechanism to improve the consistency of auto-regressive video generation. Extensive experiments demonstrate that our VideoTetris achieves impressive qualitative and quantitative results in compositional T2V generation. Code is available at: https://github.com/YangLing0818/VideoTetris

Virtual try-on methods based on diffusion models achieve realistic try-on effects but often replicate the backbone network as a ReferenceNet or use additional image encoders to process condition inputs, leading to high training and inference costs. In this work, we rethink the necessity of ReferenceNet and image encoders and innovate the interaction between garment and person by proposing CatVTON, a simple and efficient virtual try-on diffusion model. CatVTON facilitates the seamless transfer of in-shop or worn garments of any category to target persons by simply concatenating them in spatial dimensions as inputs. The efficiency of our model is demonstrated in three aspects: (1) Lightweight network: Only the original diffusion modules are used, without additional network modules. The text encoder and cross-attentions for text injection in the backbone are removed, reducing the parameters by 167.02M. (2) Parameter-efficient training: We identified the try-on relevant modules through experiments and achieved high-quality try-on effects by training only 49.57M parameters, approximately 5.51 percent of the backbone network's parameters. (3) Simplified inference: CatVTON eliminates all unnecessary conditions and preprocessing steps, including pose estimation, human parsing, and text input, requiring only a garment reference, target person image, and mask for the virtual try-on process. Extensive experiments demonstrate that CatVTON achieves superior qualitative and quantitative results with fewer prerequisites and trainable parameters than baseline methods. Furthermore, CatVTON shows good generalization in in-the-wild scenarios despite using open-source datasets with only 73K samples.

Flow matching is a recent framework to train generative models that exhibits impressive empirical performance while being relatively easier to train compared with diffusion-based models. Despite its advantageous properties, prior methods still face the challenges of expensive computing and a large number of function evaluations of off-the-shelf solvers in the pixel space. Furthermore, although latent-based generative methods have shown great success in recent years, this particular model type remains underexplored in this area. In this work, we propose to apply flow matching in the latent spaces of pretrained autoencoders, which offers improved computational efficiency and scalability for high-resolution image synthesis. This enables flow-matching training on constrained computational resources while maintaining their quality and flexibility. Additionally, our work stands as a pioneering contribution in the integration of various conditions into flow matching for conditional generation tasks, including label-conditioned image generation, image inpainting, and semantic-to-image generation. Through extensive experiments, our approach demonstrates its effectiveness in both quantitative and qualitative results on various datasets, such as CelebA-HQ, FFHQ, LSUN Church & Bedroom, and ImageNet. We also provide a theoretical control of the Wasserstein-2 distance between the reconstructed latent flow distribution and true data distribution, showing it is upper-bounded by the latent flow matching objective. Our code will be available at https://github.com/VinAIResearch/LFM.git.

Traditional image detail enhancement is local filter-based or global filter-based. In both approaches, the original image is first divided into the base layer and the detail layer, and then the enhanced image is obtained by amplifying the detail layer. Our method is different, and its innovation lies in the special way to get the image detail layer. The detail layer in our method is obtained by updating the residual features, and the updating mechanism is usually based on searching and matching similar patches. However, due to the diversity of image texture features, perfect matching is often not possible. In this paper, the process of searching and matching is treated as a thermodynamic process, where the Metropolis theorem can minimize the internal energy and get the global optimal solution of this task, that is, to find a more suitable feature for a better detail enhancement performance. Extensive experiments have proven that our algorithm can achieve better results in quantitative metrics testing and visual effects evaluation. The source code can be obtained from the link.

Image-level corruptions and perturbations degrade the performance of CNNs on different downstream vision tasks. Social media filters are one of the most common resources of various corruptions and perturbations for real-world visual analysis applications. The negative effects of these distractive factors can be alleviated by recovering the original images with their pure style for the inference of the downstream vision tasks. Assuming these filters substantially inject a piece of additional style information to the social media images, we can formulate the problem of recovering the original versions as a reverse style transfer problem. We introduce Contrastive Instagram Filter Removal Network (CIFR), which enhances this idea for Instagram filter removal by employing a novel multi-layer patch-wise contrastive style learning mechanism. Experiments show our proposed strategy produces better qualitative and quantitative results than the previous studies. Moreover, we present the results of our additional experiments for proposed architecture within different settings. Finally, we present the inference outputs and quantitative comparison of filtered and recovered images on localization and segmentation tasks to encourage the main motivation for this problem.

In the era of content creation revolution propelled by advancements in generative models, the field of web design remains unexplored despite its critical role in modern digital communication. The web design process is complex and often time-consuming, especially for those with limited expertise. In this paper, we introduce Web Rendering Parameters Generation (WebRPG), a new task that aims at automating the generation for visual presentation of web pages based on their HTML code. WebRPG would contribute to a faster web development workflow. Since there is no existing benchmark available, we develop a new dataset for WebRPG through an automated pipeline. Moreover, we present baseline models, utilizing VAE to manage numerous elements and rendering parameters, along with custom HTML embedding for capturing essential semantic and hierarchical information from HTML. Extensive experiments, including customized quantitative evaluations for this specific task, are conducted to evaluate the quality of the generated results.

With the advance of diffusion models, today's video generation has achieved impressive quality. To extend the generation length and facilitate real-world applications, a majority of video diffusion models (VDMs) generate videos in an autoregressive manner, i.e., generating subsequent clips conditioned on the last frame(s) of the previous clip. However, existing autoregressive VDMs are highly inefficient and redundant: The model must re-compute all the conditional frames that are overlapped between adjacent clips. This issue is exacerbated when the conditional frames are extended autoregressively to provide the model with long-term context. In such cases, the computational demands increase significantly (i.e., with a quadratic complexity w.r.t. the autoregression step). In this paper, we propose Ca2-VDM, an efficient autoregressive VDM with Causal generation and Cache sharing. For causal generation, it introduces unidirectional feature computation, which ensures that the cache of conditional frames can be precomputed in previous autoregression steps and reused in every subsequent step, eliminating redundant computations. For cache sharing, it shares the cache across all denoising steps to avoid the huge cache storage cost. Extensive experiments demonstrated that our Ca2-VDM achieves state-of-the-art quantitative and qualitative video generation results and significantly improves the generation speed. Code is available at https://github.com/Dawn-LX/CausalCache-VDM

In fisheye images, rich distinct distortion patterns are regularly distributed in the image plane. These distortion patterns are independent of the visual content and provide informative cues for rectification. To make the best of such rectification cues, we introduce SimFIR, a simple framework for fisheye image rectification based on self-supervised representation learning. Technically, we first split a fisheye image into multiple patches and extract their representations with a Vision Transformer (ViT). To learn fine-grained distortion representations, we then associate different image patches with their specific distortion patterns based on the fisheye model, and further subtly design an innovative unified distortion-aware pretext task for their learning. The transfer performance on the downstream rectification task is remarkably boosted, which verifies the effectiveness of the learned representations. Extensive experiments are conducted, and the quantitative and qualitative results demonstrate the superiority of our method over the state-of-the-art algorithms as well as its strong generalization ability on real-world fisheye images.

We present a deep reinforcement learning method of progressive view inpainting for 3D point scene completion under volume guidance, achieving high-quality scene reconstruction from only a single depth image with severe occlusion. Our approach is end-to-end, consisting of three modules: 3D scene volume reconstruction, 2D depth map inpainting, and multi-view selection for completion. Given a single depth image, our method first goes through the 3D volume branch to obtain a volumetric scene reconstruction as a guide to the next view inpainting step, which attempts to make up the missing information; the third step involves projecting the volume under the same view of the input, concatenating them to complete the current view depth, and integrating all depth into the point cloud. Since the occluded areas are unavailable, we resort to a deep Q-Network to glance around and pick the next best view for large hole completion progressively until a scene is adequately reconstructed while guaranteeing validity. All steps are learned jointly to achieve robust and consistent results. We perform qualitative and quantitative evaluations with extensive experiments on the SUNCG data, obtaining better results than the state of the art.

3D Gaussian Splatting (3DGS) has recently attracted wide attentions in various areas such as 3D navigation, Virtual Reality (VR) and 3D simulation, due to its photorealistic and efficient rendering performance. High-quality reconstrution of 3DGS relies on sufficient splats and a reasonable distribution of these splats to fit real geometric surface and texture details, which turns out to be a challenging problem. We present GeoTexDensifier, a novel geometry-texture-aware densification strategy to reconstruct high-quality Gaussian splats which better comply with the geometric structure and texture richness of the scene. Specifically, our GeoTexDensifier framework carries out an auxiliary texture-aware densification method to produce a denser distribution of splats in fully textured areas, while keeping sparsity in low-texture regions to maintain the quality of Gaussian point cloud. Meanwhile, a geometry-aware splitting strategy takes depth and normal priors to guide the splitting sampling and filter out the noisy splats whose initial positions are far from the actual geometric surfaces they aim to fit, under a Validation of Depth Ratio Change checking. With the help of relative monocular depth prior, such geometry-aware validation can effectively reduce the influence of scattered Gaussians to the final rendering quality, especially in regions with weak textures or without sufficient training views. The texture-aware densification and geometry-aware splitting strategies are fully combined to obtain a set of high-quality Gaussian splats. We experiment our GeoTexDensifier framework on various datasets and compare our Novel View Synthesis results to other state-of-the-art 3DGS approaches, with detailed quantitative and qualitative evaluations to demonstrate the effectiveness of our method in producing more photorealistic 3DGS models.

Latent diffusion models (LDMs) power state-of-the-art high-resolution generative image models. LDMs learn the data distribution in the latent space of an autoencoder (AE) and produce images by mapping the generated latents into RGB image space using the AE decoder. While this approach allows for efficient model training and sampling, it induces a disconnect between the training of the diffusion model and the decoder, resulting in a loss of detail in the generated images. To remediate this disconnect, we propose to leverage the internal features of the decoder to define a latent perceptual loss (LPL). This loss encourages the models to create sharper and more realistic images. Our loss can be seamlessly integrated with common autoencoders used in latent diffusion models, and can be applied to different generative modeling paradigms such as DDPM with epsilon and velocity prediction, as well as flow matching. Extensive experiments with models trained on three datasets at 256 and 512 resolution show improved quantitative -- with boosts between 6% and 20% in FID -- and qualitative results when using our perceptual loss.

Diffusion models have attained remarkable success in the domains of image generation and editing. It is widely recognized that employing larger inversion and denoising steps in diffusion model leads to improved image reconstruction quality. However, the editing performance of diffusion models tends to be no more satisfactory even with increasing denoising steps. The deficiency in editing could be attributed to the conditional Markovian property of the editing process, where errors accumulate throughout denoising steps. To tackle this challenge, we first propose an innovative framework where a rectifier module is incorporated to modulate diffusion model weights with residual features, thereby providing compensatory information to bridge the fidelity gap. Furthermore, we introduce a novel learning paradigm aimed at minimizing error propagation during the editing process, which trains the editing procedure in a manner similar to denoising score-matching. Extensive experiments demonstrate that our proposed framework and training strategy achieve high-fidelity reconstruction and editing results across various levels of denoising steps, meanwhile exhibits exceptional performance in terms of both quantitative metric and qualitative assessments. Moreover, we explore our model's generalization through several applications like image-to-image translation and out-of-domain image editing.

Recent reference-based face restoration methods have received considerable attention due to their great capability in recovering high-frequency details on real low-quality images. However, most of these methods require a high-quality reference image of the same identity, making them only applicable in limited scenes. To address this issue, this paper suggests a deep face dictionary network (termed as DFDNet) to guide the restoration process of degraded observations. To begin with, we use K-means to generate deep dictionaries for perceptually significant face components (\ie, left/right eyes, nose and mouth) from high-quality images. Next, with the degraded input, we match and select the most similar component features from their corresponding dictionaries and transfer the high-quality details to the input via the proposed dictionary feature transfer (DFT) block. In particular, component AdaIN is leveraged to eliminate the style diversity between the input and dictionary features (\eg, illumination), and a confidence score is proposed to adaptively fuse the dictionary feature to the input. Finally, multi-scale dictionaries are adopted in a progressive manner to enable the coarse-to-fine restoration. Experiments show that our proposed method can achieve plausible performance in both quantitative and qualitative evaluation, and more importantly, can generate realistic and promising results on real degraded images without requiring an identity-belonging reference. The source code and models are available at https://github.com/csxmli2016/DFDNet.

In this study, we address multiple challenges of developing a named-entity recognition model in English for the fashion and luxury industry, namely the entity disambiguation, French technical jargon in multiple sub-sectors, scarcity of the ESG methodology, and a disparate company structures of the sector with small and medium-sized luxury houses to large conglomerate leveraging economy of scale. In this work, we introduce a taxonomy of 36+ entity types with a luxury-oriented annotation scheme, and create a dataset of more than 40K sentences respecting a clear hierarchical classification. We also present five supervised fine-tuned models NER-Luxury for fashion, beauty, watches, jewelry, fragrances, cosmetics, and overall luxury, focusing equally on the aesthetic side and the quantitative side. In an additional experiment, we compare in a quantitative empirical assessment of the NER performance of our models against the state-of-the-art open-source large language models that show promising results and highlights the benefits of incorporating a bespoke NER model in existing machine learning pipelines.

Developing blind video deflickering (BVD) algorithms to enhance video temporal consistency, is gaining importance amid the flourish of image processing and video generation. However, the intricate nature of video data complicates the training of deep learning methods, leading to high resource consumption and instability, notably under severe lighting flicker. This underscores the critical need for a compact representation beyond pixel values to advance BVD research and applications. Inspired by the classic scale-time equalization (STE), our work introduces the histogram-assisted solution, called BlazeBVD, for high-fidelity and rapid BVD. Compared with STE, which directly corrects pixel values by temporally smoothing color histograms, BlazeBVD leverages smoothed illumination histograms within STE filtering to ease the challenge of learning temporal data using neural networks. In technique, BlazeBVD begins by condensing pixel values into illumination histograms that precisely capture flickering and local exposure variations. These histograms are then smoothed to produce singular frames set, filtered illumination maps, and exposure maps. Resorting to these deflickering priors, BlazeBVD utilizes a 2D network to restore faithful and consistent texture impacted by lighting changes or localized exposure issues. BlazeBVD also incorporates a lightweight 3D network to amend slight temporal inconsistencies, avoiding the resource consumption issue. Comprehensive experiments on synthetic, real-world and generated videos, showcase the superior qualitative and quantitative results of BlazeBVD, achieving inference speeds up to 10x faster than state-of-the-arts.

Image-to-video generation, which aims to generate a video starting from a given reference image, has drawn great attention. Existing methods try to extend pre-trained text-guided image diffusion models to image-guided video generation models. Nevertheless, these methods often result in either low fidelity or flickering over time due to their limitation to shallow image guidance and poor temporal consistency. To tackle these problems, we propose a high-fidelity image-to-video generation method by devising a frame retention branch based on a pre-trained video diffusion model, named DreamVideo. Instead of integrating the reference image into the diffusion process at a semantic level, our DreamVideo perceives the reference image via convolution layers and concatenates the features with the noisy latents as model input. By this means, the details of the reference image can be preserved to the greatest extent. In addition, by incorporating double-condition classifier-free guidance, a single image can be directed to videos of different actions by providing varying prompt texts. This has significant implications for controllable video generation and holds broad application prospects. We conduct comprehensive experiments on the public dataset, and both quantitative and qualitative results indicate that our method outperforms the state-of-the-art method. Especially for fidelity, our model has a powerful image retention ability and delivers the best results in UCF101 compared to other image-to-video models to our best knowledge. Also, precise control can be achieved by giving different text prompts. Further details and comprehensive results of our model will be presented in https://anonymous0769.github.io/DreamVideo/.

We develop a novel method for carrying out model selection for Bayesian autoencoders (BAEs) by means of prior hyper-parameter optimization. Inspired by the common practice of type-II maximum likelihood optimization and its equivalence to Kullback-Leibler divergence minimization, we propose to optimize the distributional sliced-Wasserstein distance (DSWD) between the output of the autoencoder and the empirical data distribution. The advantages of this formulation are that we can estimate the DSWD based on samples and handle high-dimensional problems. We carry out posterior estimation of the BAE parameters via stochastic gradient Hamiltonian Monte Carlo and turn our BAE into a generative model by fitting a flexible Dirichlet mixture model in the latent space. Consequently, we obtain a powerful alternative to variational autoencoders, which are the preferred choice in modern applications of autoencoders for representation learning with uncertainty. We evaluate our approach qualitatively and quantitatively using a vast experimental campaign on a number of unsupervised learning tasks and show that, in small-data regimes where priors matter, our approach provides state-of-the-art results, outperforming multiple competitive baselines.

Dynamic scene reconstruction is a long-term challenge in the field of 3D vision. Recently, the emergence of 3D Gaussian Splatting has provided new insights into this problem. Although subsequent efforts rapidly extend static 3D Gaussian to dynamic scenes, they often lack explicit constraints on object motion, leading to optimization difficulties and performance degradation. To address the above issues, we propose a novel deformable 3D Gaussian splatting framework called MotionGS, which explores explicit motion priors to guide the deformation of 3D Gaussians. Specifically, we first introduce an optical flow decoupling module that decouples optical flow into camera flow and motion flow, corresponding to camera movement and object motion respectively. Then the motion flow can effectively constrain the deformation of 3D Gaussians, thus simulating the motion of dynamic objects. Additionally, a camera pose refinement module is proposed to alternately optimize 3D Gaussians and camera poses, mitigating the impact of inaccurate camera poses. Extensive experiments in the monocular dynamic scenes validate that MotionGS surpasses state-of-the-art methods and exhibits significant superiority in both qualitative and quantitative results. Project page: https://ruijiezhu94.github.io/MotionGS_page

Convolutional neural networks (CNNs) have been the consensus for medical image segmentation tasks. However, they suffer from the limitation in modeling long-range dependencies and spatial correlations due to the nature of convolution operation. Although transformers were first developed to address this issue, they fail to capture low-level features. In contrast, it is demonstrated that both local and global features are crucial for dense prediction, such as segmenting in challenging contexts. In this paper, we propose HiFormer, a novel method that efficiently bridges a CNN and a transformer for medical image segmentation. Specifically, we design two multi-scale feature representations using the seminal Swin Transformer module and a CNN-based encoder. To secure a fine fusion of global and local features obtained from the two aforementioned representations, we propose a Double-Level Fusion (DLF) module in the skip connection of the encoder-decoder structure. Extensive experiments on various medical image segmentation datasets demonstrate the effectiveness of HiFormer over other CNN-based, transformer-based, and hybrid methods in terms of computational complexity, and quantitative and qualitative results. Our code is publicly available at: https://github.com/amirhossein-kz/HiFormer

We present CaPhy, a novel method for reconstructing animatable human avatars with realistic dynamic properties for clothing. Specifically, we aim for capturing the geometric and physical properties of the clothing from real observations. This allows us to apply novel poses to the human avatar with physically correct deformations and wrinkles of the clothing. To this end, we combine unsupervised training with physics-based losses and 3D-supervised training using scanned data to reconstruct a dynamic model of clothing that is physically realistic and conforms to the human scans. We also optimize the physical parameters of the underlying physical model from the scans by introducing gradient constraints of the physics-based losses. In contrast to previous work on 3D avatar reconstruction, our method is able to generalize to novel poses with realistic dynamic cloth deformations. Experiments on several subjects demonstrate that our method can estimate the physical properties of the garments, resulting in superior quantitative and qualitative results compared with previous methods.

In recent years, the neural implicit surface has emerged as a powerful representation for multi-view surface reconstruction due to its simplicity and state-of-the-art performance. However, reconstructing smooth and detailed surfaces in indoor scenes from multi-view images presents unique challenges. Indoor scenes typically contain large texture-less regions, making the photometric loss unreliable for optimizing the implicit surface. Previous work utilizes monocular geometry priors to improve the reconstruction in indoor scenes. However, monocular priors often contain substantial errors in thin structure regions due to domain gaps and the inherent inconsistencies when derived independently from different views. This paper presents DebSDF to address these challenges, focusing on the utilization of uncertainty in monocular priors and the bias in SDF-based volume rendering. We propose an uncertainty modeling technique that associates larger uncertainties with larger errors in the monocular priors. High-uncertainty priors are then excluded from optimization to prevent bias. This uncertainty measure also informs an importance-guided ray sampling and adaptive smoothness regularization, enhancing the learning of fine structures. We further introduce a bias-aware signed distance function to density transformation that takes into account the curvature and the angle between the view direction and the SDF normals to reconstruct fine details better. Our approach has been validated through extensive experiments on several challenging datasets, demonstrating improved qualitative and quantitative results in reconstructing thin structures in indoor scenes, thereby outperforming previous work.

Single hyperspectral image super-resolution (single-HSI-SR) aims to restore a high-resolution hyperspectral image from a low-resolution observation. However, the prevailing CNN-based approaches have shown limitations in building long-range dependencies and capturing interaction information between spectral features. This results in inadequate utilization of spectral information and artifacts after upsampling. To address this issue, we propose ESSAformer, an ESSA attention-embedded Transformer network for single-HSI-SR with an iterative refining structure. Specifically, we first introduce a robust and spectral-friendly similarity metric, \ie, the spectral correlation coefficient of the spectrum (SCC), to replace the original attention matrix and incorporates inductive biases into the model to facilitate training. Built upon it, we further utilize the kernelizable attention technique with theoretical support to form a novel efficient SCC-kernel-based self-attention (ESSA) and reduce attention computation to linear complexity. ESSA enlarges the receptive field for features after upsampling without bringing much computation and allows the model to effectively utilize spatial-spectral information from different scales, resulting in the generation of more natural high-resolution images. Without the need for pretraining on large-scale datasets, our experiments demonstrate ESSA's effectiveness in both visual quality and quantitative results.

We propose a quantum version of a generative diffusion model. In this algorithm, artificial neural networks are replaced with parameterized quantum circuits, in order to directly generate quantum states. We present both a full quantum and a latent quantum version of the algorithm; we also present a conditioned version of these models. The models' performances have been evaluated using quantitative metrics complemented by qualitative assessments. An implementation of a simplified version of the algorithm has been executed on real NISQ quantum hardware.

To effectively optimize and personalize treatments, it is necessary to investigate the heterogeneity of treatment effects. With the wide range of users being treated over many online controlled experiments, the typical approach of manually investigating each dimension of heterogeneity becomes overly cumbersome and prone to subjective human biases. We need an efficient way to search through thousands of experiments with hundreds of target covariates and hundreds of breakdown dimensions. In this paper, we propose a systematic paradigm for detecting, surfacing and characterizing heterogeneous treatment effects. First, we detect if treatment effect variation is present in an experiment, prior to specifying any breakdowns. Second, we surface the most relevant dimensions for heterogeneity. Finally, we characterize the heterogeneity beyond just the conditional average treatment effects (CATE) by studying the conditional distributions of the estimated individual treatment effects. We show the effectiveness of our methods using simulated data and empirical studies.

We present an open-source database of superconducting quantum device designs that may be used as the starting point for customized devices. Each design can be generated programmatically using the open-source Qiskit Metal package, and simulated using finite-element electromagnetic solvers. We present a robust workflow for achieving high accuracy on design simulations. Many designs in the database are experimentally validated, showing excellent agreement between simulated and measured parameters. Our database includes a front-end interface that allows users to generate ``best-guess'' designs based on desired circuit parameters. This project lowers the barrier to entry for research groups seeking to make a new class of devices by providing them a well-characterized starting point from which to refine their designs.

This concept paper aims to provide a brief outline of quantum computers, explore existing methods of quantum image classification techniques, so focusing on remote sensing applications, and discuss the bottlenecks of performing these algorithms on currently available open source platforms. Initial results demonstrate feasibility. Next steps include expanding the size of the quantum hidden layer and increasing the variety of output image options.

Understanding the world and explaining it with scientific theories is a central aspiration of artificial intelligence research. Proposing theories, designing experiments to test them, and then revising them based on data are fundamental to scientific discovery. Despite the significant promise of LLM-based scientific agents, no benchmarks systematically test LLM's ability to propose scientific models, collect experimental data, and revise them in light of new data. We introduce BoxingGym, a benchmark with 10 environments for systematically evaluating both experimental design (e.g. collecting data to test a scientific theory) and model discovery (e.g. proposing and revising scientific theories). To enable tractable and quantitative evaluation, we implement each environment as a generative probabilistic model with which a scientific agent can run interactive experiments. These probabilistic models are drawn from various real-world scientific domains ranging from psychology to ecology. To quantitatively evaluate a scientific agent's ability to collect informative experimental data, we compute the expected information gain (EIG), an information-theoretic quantity which measures how much an experiment reduces uncertainty about the parameters of a generative model. A good scientific theory is a concise and predictive explanation. Therefore, to quantitatively evaluate model discovery, we ask a scientific agent to explain their model and then assess whether this explanation enables another scientific agent to make reliable predictions about this environment. In addition to this explanation-based evaluation, we compute standard model evaluation metrics such as prediction errors. We find that current LLMs, such as GPT-4o, struggle with both experimental design and model discovery. We find that augmenting the LLM-based agent with an explicit statistical model does not reliably improve these results.

This paper revisits datasets and evaluation criteria for Symbolic Regression, a task of expressing given data using mathematical equations, specifically focused on its potential for scientific discovery. Focused on a set of formulas used in the existing datasets based on Feynman Lectures on Physics, we recreate 120 datasets to discuss the performance of symbolic regression for scientific discovery (SRSD). For each of the 120 SRSD datasets, we carefully review the properties of the formula and its variables to design reasonably realistic sampling range of values so that our new SRSD datasets can be used for evaluating the potential of SRSD such as whether or not an SR method can (re)discover physical laws from such datasets. As an evaluation metric, we also propose to use normalized edit distances between a predicted equation and the ground-truth equation trees. While existing metrics are either binary or errors between the target values and an SR model's predicted values for a given input, normalized edit distances evaluate a sort of similarity between the ground-truth and predicted equation trees. We have conducted experiments on our new SRSD datasets using five state-of-the-art SR methods in SRBench and a simple baseline based on a recent Transformer architecture. The results show that we provide a more realistic performance evaluation and open up a new machine learning-based approach for scientific discovery. Our datasets and code repository are publicly available.

We identify the task of measuring data to quantitatively characterize the composition of machine learning data and datasets. Similar to an object's height, width, and volume, data measurements quantify different attributes of data along common dimensions that support comparison. Several lines of research have proposed what we refer to as measurements, with differing terminology; we bring some of this work together, particularly in fields of computer vision and language, and build from it to motivate measuring data as a critical component of responsible AI development. Measuring data aids in systematically building and analyzing machine learning (ML) data towards specific goals and gaining better control of what modern ML systems will learn. We conclude with a discussion of the many avenues of future work, the limitations of data measurements, and how to leverage these measurement approaches in research and practice.

Evaluations are critical for understanding the capabilities of large language models (LLMs). Fundamentally, evaluations are experiments; but the literature on evaluations has largely ignored the literature from other sciences on experiment analysis and planning. This article shows researchers with some training in statistics how to think about and analyze data from language model evaluations. Conceptualizing evaluation questions as having been drawn from an unseen super-population, we present formulas for analyzing evaluation data, measuring differences between two models, and planning an evaluation experiment. We make a number of specific recommendations for running language model evaluations and reporting experiment results in a way that minimizes statistical noise and maximizes informativeness.

Earth system models suffer from various structural and parametric errors in their representation of nonlinear, multi-scale processes, leading to uncertainties in their long-term projections. The effects of many of these errors (particularly those due to fast physics) can be quantified in short-term simulations, e.g., as differences between the predicted and observed states (analysis increments). With the increase in the availability of high-quality observations and simulations, learning nudging from these increments to correct model errors has become an active research area. However, most studies focus on using neural networks, which while powerful, are hard to interpret, are data-hungry, and poorly generalize out-of-distribution. Here, we show the capabilities of Model Error Discovery with Interpretability and Data Assimilation (MEDIDA), a general, data-efficient framework that uses sparsity-promoting equation-discovery techniques to learn model errors from analysis increments. Using two-layer quasi-geostrophic turbulence as the test case, MEDIDA is shown to successfully discover various linear and nonlinear structural/parametric errors when full observations are available. Discovery from spatially sparse observations is found to require highly accurate interpolation schemes. While NNs have shown success as interpolators in recent studies, here, they are found inadequate due to their inability to accurately represent small scales, a phenomenon known as spectral bias. We show that a general remedy, adding a random Fourier feature layer to the NN, resolves this issue enabling MEDIDA to successfully discover model errors from sparse observations. These promising results suggest that with further development, MEDIDA could be scaled up to models of the Earth system and real observations.

Quantum technology has the potential to revolutionize how we acquire and process experimental data to learn about the physical world. An experimental setup that transduces data from a physical system to a stable quantum memory, and processes that data using a quantum computer, could have significant advantages over conventional experiments in which the physical system is measured and the outcomes are processed using a classical computer. We prove that, in various tasks, quantum machines can learn from exponentially fewer experiments than those required in conventional experiments. The exponential advantage holds in predicting properties of physical systems, performing quantum principal component analysis on noisy states, and learning approximate models of physical dynamics. In some tasks, the quantum processing needed to achieve the exponential advantage can be modest; for example, one can simultaneously learn about many noncommuting observables by processing only two copies of the system. Conducting experiments with up to 40 superconducting qubits and 1300 quantum gates, we demonstrate that a substantial quantum advantage can be realized using today's relatively noisy quantum processors. Our results highlight how quantum technology can enable powerful new strategies to learn about nature.

In an industrial group like Safran, numerical simulations of physical phenomena are integral to most design processes. At Safran's corporate research center, we enhance these processes by developing fast and reliable surrogate models for various physics. We focus here on two technologies developed in recent years. The first is a physical reduced-order modeling method for non-linear structural mechanics and thermal analysis, used for calculating the lifespan of high-pressure turbine blades and performing heat analysis of high-pressure compressors. The second technology involves learning physics simulations with non-parameterized geometrical variability using classical machine learning tools, such as Gaussian process regression. Finally, we present our contributions to the open-source and open-data community.

The efficient exploration of chemical space to design molecules with intended properties enables the accelerated discovery of drugs, materials, and catalysts, and is one of the most important outstanding challenges in chemistry. Encouraged by the recent surge in computer power and artificial intelligence development, many algorithms have been developed to tackle this problem. However, despite the emergence of many new approaches in recent years, comparatively little progress has been made in developing realistic benchmarks that reflect the complexity of molecular design for real-world applications. In this work, we develop a set of practical benchmark tasks relying on physical simulation of molecular systems mimicking real-life molecular design problems for materials, drugs, and chemical reactions. Additionally, we demonstrate the utility and ease of use of our new benchmark set by demonstrating how to compare the performance of several well-established families of algorithms. Surprisingly, we find that model performance can strongly depend on the benchmark domain. We believe that our benchmark suite will help move the field towards more realistic molecular design benchmarks, and move the development of inverse molecular design algorithms closer to designing molecules that solve existing problems in both academia and industry alike.

We introduce a benchmark to evaluate the capability of AI to solve problems in theoretical physics, focusing on high-energy theory and cosmology. The first iteration of our benchmark consists of 57 problems of varying difficulty, from undergraduate to research level. These problems are novel in the sense that they do not come from public problem collections. We evaluate our data set on various open and closed language models, including o3-mini, o1, DeepSeek-R1, GPT-4o and versions of Llama and Qwen. While we find impressive progress in model performance with the most recent models, our research-level difficulty problems are mostly unsolved. We address challenges of auto-verifiability and grading, and discuss common failure modes. While currently state-of-the art models are still of limited use for researchers, our results show that AI assisted theoretical physics research may become possible in the near future. We discuss the main obstacles towards this goal and possible strategies to overcome them. The public problems and solutions, results for various models, and updates to the data set and score distribution, are available on the website of the dataset tpbench.org.

The largest experiments in machine learning now require resources far beyond the budget of all but a few institutions. Fortunately, it has recently been shown that the results of these huge experiments can often be extrapolated from the results of a sequence of far smaller, cheaper experiments. In this work, we show that not only can the extrapolation be done based on the size of the model, but on the size of the problem as well. By conducting a sequence of experiments using AlphaZero and Hex, we show that the performance achievable with a fixed amount of compute degrades predictably as the game gets larger and harder. Along with our main result, we further show that the test-time and train-time compute available to an agent can be traded off while maintaining performance.

This is the 1st part of the dissertation for my master degree and compares the power consumption using the default floating point (32bit) and Nvidia mixed precision (16bit and 32bit) while training a classification ML model. A custom PC with specific hardware was built to perform the experiments, and different ML hyper-parameters, such as batch size, neurons, and epochs, were chosen to build Deep Neural Networks (DNN). Additionally, various software was used during the experiments to collect the power consumption data in Watts from the Graphics Processing Unit (GPU), Central Processing Unit (CPU), Random Access Memory (RAM) and manually from a wattmeter connected to the wall. A benchmarking test with default hyper parameter values for the DNN was used as a reference, while the experiments used a combination of different settings. The results were recorded in Excel, and descriptive statistics were chosen to calculate the mean between the groups and compare them using graphs and tables. The outcome was positive when using mixed precision combined with specific hyper-parameters. Compared to the benchmarking, the optimisation for the classification reduced the power consumption between 7 and 11 Watts. Similarly, the carbon footprint is reduced because the calculation uses the same power consumption data. Still, a consideration is required when configuring hyper-parameters because it can negatively affect hardware performance. However, this research required inferential statistics, specifically ANOVA and T-test, to compare the relationship between the means. Furthermore, tests indicated no statistical significance of the relationship between the benchmarking and experiments. However, a more extensive implementation with a cluster of GPUs can increase the sample size significantly, as it is an essential factor and can change the outcome of the statistical analysis.

We present a low-cost ultraviolet to infrared absolute quantum efficiency detector characterization system developed using commercial off-the-shelf components. The key components of the experiment include a light source,a regulated power supply, a monochromator, an integrating sphere, and a calibrated photodiode. We provide a step-by-step procedure to construct the photon and quantum efficiency transfer curves of imaging sensors. We present results for the GSENSE 2020 BSI CMOS sensor and the Sony IMX 455 BSI CMOS sensor. As a reference for similar characterizations, we provide a list of parts and associated costs along with images of our setup.

This article presents a review about the main CERN n\_TOF contributions to the field of neutron-capture experiments of interest for s-process nucleosynthesis studies over the last 25 years, with special focus on the measurement of radioactive isotopes. A few recent capture experiments on stable isotopes of astrophysical interest are also discussed. Results on s-process branching nuclei are appropriate to illustrate how advances in detection systems and upgrades in the facility have enabled increasingly challenging experiments and, as a consequence, have led to a better understanding and modeling of the s-process mechanism of nucleosynthesis. New endeavors combining radioactive-ion beams from ISOLDE for the production of radioisotopically pure samples for activation experiments at the new NEAR facility at n\_TOF are briefly discussed. On the basis of these new exciting results, also current limitations of state-of-the-art TOF and activation techniques will be depicted, thereby showing the pressing need for further upgrades and enhancements on both facilities and detection systems. A brief account of the potential technique based on inverse kinematics for direct neutron-capture measurements is also presented.

The polarization of an X-ray beam that produces electrons with velocity components perpendicular to the beam generates an azimuthal distribution of the ejected electrons. We present methods for simulating and for analyzing the angular dependence of electron detections which enable us to derive simple analytical expressions for useful statistical properties of observable data. The derivations are verified by simulations. While we confirm the results of previous work on this topic, we provide an extension needed for analytical treatment of the full range of possible polarization amplitudes.

In molecular research, simulation \& design of molecules are key areas with significant implications for drug development, material science, and other fields. Current classical computational power falls inadequate to simulate any more than small molecules, let alone protein chains on hundreds of peptide. Therefore these experiment are done physically in wet-lab, but it takes a lot of time \& not possible to examine every molecule due to the size of the search area, tens of billions of dollars are spent every year in these research experiments. Molecule simulation \& design has lately advanced significantly by machine learning models, A fresh perspective on the issue of chemical synthesis is provided by deep generative models for graph-structured data. By optimising differentiable models that produce molecular graphs directly, it is feasible to avoid costly search techniques in the discrete and huge space of chemical structures. But these models also suffer from computational limitations when dimensions become huge and consume huge amount of resources. Quantum Generative machine learning in recent years have shown some empirical results promising significant advantages over classical counterparts.

Recently, pre-trained foundation models have enabled significant advancements in multiple fields. In molecular machine learning, however, where datasets are often hand-curated, and hence typically small, the lack of datasets with labeled features, and codebases to manage those datasets, has hindered the development of foundation models. In this work, we present seven novel datasets categorized by size into three distinct categories: ToyMix, LargeMix and UltraLarge. These datasets push the boundaries in both the scale and the diversity of supervised labels for molecular learning. They cover nearly 100 million molecules and over 3000 sparsely defined tasks, totaling more than 13 billion individual labels of both quantum and biological nature. In comparison, our datasets contain 300 times more data points than the widely used OGB-LSC PCQM4Mv2 dataset, and 13 times more than the quantum-only QM1B dataset. In addition, to support the development of foundational models based on our proposed datasets, we present the Graphium graph machine learning library which simplifies the process of building and training molecular machine learning models for multi-task and multi-level molecular datasets. Finally, we present a range of baseline results as a starting point of multi-task and multi-level training on these datasets. Empirically, we observe that performance on low-resource biological datasets show improvement by also training on large amounts of quantum data. This indicates that there may be potential in multi-task and multi-level training of a foundation model and fine-tuning it to resource-constrained downstream tasks.

Wavefront shaping is a technique for directing light through turbid media. The theoretical aspects of wavefront shaping are well understood, and under near-ideal experimental conditions, accurate predictions for the expected signal enhancement can be given. In practice, however, there are many experimental factors that negatively affect the outcome of the experiment. Here, we present a comprehensive overview of these experimental factors, including the effect of sample scattering properties, noise, and response of the spatial light modulator. We present simple means to identify experimental imperfections and to minimize their negative effect on the outcome of the experiment. This paper is accompanied by Python code for automatically quantifying experimental problems using the OpenWFS framework for running and simulating wavefront shaping experiments.

A great deal of effort has been devoted to reducing the risk of spurious scientific discoveries, from the use of sophisticated validation techniques, to deep statistical methods for controlling the false discovery rate in multiple hypothesis testing. However, there is a fundamental disconnect between the theoretical results and the practice of data analysis: the theory of statistical inference assumes a fixed collection of hypotheses to be tested, or learning algorithms to be applied, selected non-adaptively before the data are gathered, whereas in practice data is shared and reused with hypotheses and new analyses being generated on the basis of data exploration and the outcomes of previous analyses. In this work we initiate a principled study of how to guarantee the validity of statistical inference in adaptive data analysis. As an instance of this problem, we propose and investigate the question of estimating the expectations of m adaptively chosen functions on an unknown distribution given n random samples. We show that, surprisingly, there is a way to estimate an exponential in n number of expectations accurately even if the functions are chosen adaptively. This gives an exponential improvement over standard empirical estimators that are limited to a linear number of estimates. Our result follows from a general technique that counter-intuitively involves actively perturbing and coordinating the estimates, using techniques developed for privacy preservation. We give additional applications of this technique to our question.

This paper addresses a regression problem in which output label values are the results of sensing the magnitude of a phenomenon. A low value of such labels can mean either that the actual magnitude of the phenomenon was low or that the sensor made an incomplete observation. This leads to a bias toward lower values in labels and the resultant learning because labels may have lower values due to incomplete observations, even if the actual magnitude of the phenomenon was high. Moreover, because an incomplete observation does not provide any tags indicating incompleteness, we cannot eliminate or impute them. To address this issue, we propose a learning algorithm that explicitly models incomplete observations corrupted with an asymmetric noise that always has a negative value. We show that our algorithm is unbiased as if it were learned from uncorrupted data that does not involve incomplete observations. We demonstrate the advantages of our algorithm through numerical experiments.

We investigate the fidelity of Grover's search algorithm by implementing it on an open quantum system. In particular, we study with what accuracy one can estimate that the algorithm would deliver the searched state. In reality, every system has some influence of its environment. We include the environmental effects on the system dynamics by using a recently reported fluctuation-regulated quantum master equation (FRQME). The FRQME indicates that in addition to the regular relaxation due to system-environment coupling, the applied drive also causes dissipation in the system dynamics. As a result, the fidelity is found to depend on both the drive-induced dissipative terms and the relaxation terms and we find that there exists a competition between them, leading to an optimum value of the drive amplitude for which the fidelity becomes maximum. For efficient implementation of the search algorithm, precise knowledge of this optimum drive amplitude is essential.

Large language models have achieved significant advancements in complex mathematical reasoning benchmarks, such as MATH. However, their substantial computational requirements present challenges for practical deployment. Model quantization has emerged as an effective strategy to reduce memory usage and computational costs by employing lower precision and bit-width representations. In this study, we systematically evaluate the impact of quantization on mathematical reasoning tasks. We introduce a multidimensional evaluation framework that qualitatively assesses specific capability dimensions and conduct quantitative analyses on the step-by-step outputs of various quantization methods. Our results demonstrate that quantization differentially affects numerical computation and reasoning planning abilities, identifying key areas where quantized models experience performance degradation.

Astrochemical models of interstellar clouds, the sites of stars, and planet formation require information about spin-state chemistry to allow quantitative comparison with spectroscopic observations. In particular, it is important to know if full scrambling or H abstraction (also known as proton hopping) takes place in ion-neutral reactions. The reaction of Cl+ and HCl+ with H2 and isotopologues has been studied at cryogenic temperatures between 20 and 180 K using a 22 pole radio frequency ion trap. Isotopic exchange processes are used to probe the reaction mechanism of the HCl+ + H2 reaction. The results are compared with previous measurements and theoretical predictions. The rate coefficients for the Cl+ + H2 and HCl+ + H2 reactions are found to be constant in the range of temperatures studied, except for the DCl+ + D2 reaction, where a weak negative temperature dependence is observed, and reactions with D2 are found to be significantly slower than the Langevin rate. No isotopic exchange reactions are observed to occur for the H2Cl+ ion. The analysis of the products of the HCl+ + H2 isotopic system clearly indicates that the reaction proceeds via simple hydrogen atom abstraction.

This study examines the performance of finite spin quantum batteries (QBs) using Heisenberg spin models with Dzyaloshinsky-Moriya (DM) and Kaplan--Shekhtman--Entin-Wohlman--Aharony (KSEA) interactions. The QBs are modeled as interacting quantum spins in local inhomogeneous magnetic fields, inducing variable Zeeman splitting. We derive analytical expressions for the maximal extractable work, ergotropy and the capacity of QBs, as recently examined by Yang et al. [Phys. Rev. Lett. 131, 030402 (2023)]. These quantities are analytically linked through certain quantum correlations, as posited in the aforementioned study. Different Heisenberg spin chain models exhibit distinct behaviors under varying conditions, emphasizing the importance of model selection for optimizing QB performance. In antiferromagnetic (AFM) systems, maximum ergotropy occurs with a Zeeman splitting field applied to either spin, while ferromagnetic (FM) systems benefit from a uniform Zeeman field. Temperature significantly impacts QB performance, with ergotropy in the AFM case being generally more robust against temperature increases compared to the FM case. Incorporating DM and KSEA couplings can significantly enhance the capacity and ergotropy extraction of QBs. However, there exists a threshold beyond which additional increases in these interactions cause a sharp decline in capacity and ergotropy. This behavior is influenced by temperature and quantum coherence, which signal the occurrence of a sudden phase transition. The resource theory of quantum coherence proposed by Baumgratz et al. [Phys. Rev. Lett. 113, 140401 (2014)] plays a crucial role in enhancing ergotropy and capacity. However, ergotropy is limited by both the system's capacity and the amount of coherence. These findings support the theoretical framework of spin-based QBs and may benefit future research on quantum energy storage devices.

Materials discovery and design are essential for advancing technology across various industries by enabling the development of application-specific materials. Recent research has leveraged Large Language Models (LLMs) to accelerate this process. We explore the potential of LLMs to generate viable hypotheses that, once validated, can expedite materials discovery. Collaborating with materials science experts, we curated a novel dataset from recent journal publications, featuring real-world goals, constraints, and methods for designing real-world applications. Using this dataset, we test LLM-based agents that generate hypotheses for achieving given goals under specific constraints. To assess the relevance and quality of these hypotheses, we propose a novel scalable evaluation metric that emulates the process a materials scientist would use to evaluate a hypothesis critically. Our curated dataset, proposed method, and evaluation framework aim to advance future research in accelerating materials discovery and design with LLMs.

Novel machine learning methods for tabular data generation are often developed on small datasets which do not match the scale required for scientific applications. We investigate a recent proposal to use XGBoost as the function approximator in diffusion and flow-matching models on tabular data, which proved to be extremely memory intensive, even on tiny datasets. In this work, we conduct a critical analysis of the existing implementation from an engineering perspective, and show that these limitations are not fundamental to the method; with better implementation it can be scaled to datasets 370x larger than previously used. Our efficient implementation also unlocks scaling models to much larger sizes which we show directly leads to improved performance on benchmark tasks. We also propose algorithmic improvements that can further benefit resource usage and model performance, including multi-output trees which are well-suited to generative modeling. Finally, we present results on large-scale scientific datasets derived from experimental particle physics as part of the Fast Calorimeter Simulation Challenge. Code is available at https://github.com/layer6ai-labs/calo-forest.

There is widespread optimism that frontier Large Language Models (LLMs) and LLM-augmented systems have the potential to rapidly accelerate scientific discovery across disciplines. Today, many benchmarks exist to measure LLM knowledge and reasoning on textbook-style science questions, but few if any benchmarks are designed to evaluate language model performance on practical tasks required for scientific research, such as literature search, protocol planning, and data analysis. As a step toward building such benchmarks, we introduce the Language Agent Biology Benchmark (LAB-Bench), a broad dataset of over 2,400 multiple choice questions for evaluating AI systems on a range of practical biology research capabilities, including recall and reasoning over literature, interpretation of figures, access and navigation of databases, and comprehension and manipulation of DNA and protein sequences. Importantly, in contrast to previous scientific benchmarks, we expect that an AI system that can achieve consistently high scores on the more difficult LAB-Bench tasks would serve as a useful assistant for researchers in areas such as literature search and molecular cloning. As an initial assessment of the emergent scientific task capabilities of frontier language models, we measure performance of several against our benchmark and report results compared to human expert biology researchers. We will continue to update and expand LAB-Bench over time, and expect it to serve as a useful tool in the development of automated research systems going forward. A public subset of LAB-Bench is available for use at the following URL: https://huggingface.co/datasets/futurehouse/lab-bench

We introduce the Continuum Physical Dataset (ContPhy), a novel benchmark for assessing machine physical commonsense. ContPhy complements existing physical reasoning benchmarks by encompassing the inference of diverse physical properties, such as mass and density, across various scenarios and predicting corresponding dynamics. We evaluated a range of AI models and found that they still struggle to achieve satisfactory performance on ContPhy, which shows that the current AI models still lack physical commonsense for the continuum, especially soft-bodies, and illustrates the value of the proposed dataset. We also introduce an oracle model (ContPRO) that marries the particle-based physical dynamic models with the recent large language models, which enjoy the advantages of both models, precise dynamic predictions, and interpretable reasoning. ContPhy aims to spur progress in perception and reasoning within diverse physical settings, narrowing the divide between human and machine intelligence in understanding the physical world. Project page: https://physical-reasoning-project.github.io.

Identifying and predicting the factors that contribute to the success of interdisciplinary research is crucial for advancing scientific discovery. However, there is a lack of methods to quantify the integration of new ideas and technological advancements in astronomical research and how these new technologies drive further scientific breakthroughs. Large language models, with their ability to extract key concepts from vast literature beyond keyword searches, provide a new tool to quantify such processes. In this study, we extracted concepts in astronomical research from 297,807 publications between 1993 and 2024 using large language models, resulting in a set of 24,939 concepts. These concepts were then used to form a knowledge graph, where the link strength between any two concepts was determined by their relevance through the citation-reference relationships. By calculating this relevance across different time periods, we quantified the impact of numerical simulations and machine learning on astronomical research. The knowledge graph demonstrates two phases of development: a phase where the technology was integrated and another where the technology was explored in scientific discovery. The knowledge graph reveals that despite machine learning has made much inroad in astronomy, there is currently a lack of new concept development at the intersection of AI and Astronomy, which may be the current bottleneck preventing machine learning from further transforming the field of astronomy.

In this research, we compare four different evaluation methods in coevolution on the Majority Function problem. The size of the problem is selected such that evaluation against all possible test cases is feasible. Two measures are used for the comparisons, i.e., the objective fitness derived from evaluating solutions against all test cases, and the objective fitness correlation (OFC), which is defined as the correlation coefficient between subjective and objective fitness. The results of our experiments suggest that a combination of average score and weighted informativeness may provide a more accurate evaluation in coevolution. In order to confirm this difference, a series of t-tests on the preference between each pair of the evaluation methods is performed. The resulting significance is affirmative, and the tests for two quality measures show similar preference on four evaluation methods. %This study is the first time OFC is actually computed on a real problem. Experiments on Majority Function problems with larger sizes and Parity problems are in progress, and their results will be added in the final version.

Combating bias in NLP requires bias measurement. Bias measurement is almost always achieved by using lexicons of seed terms, i.e. sets of words specifying stereotypes or dimensions of interest. This reproducibility study focuses on the original authors' main claim that the rationale for the construction of these lexicons needs thorough checking before usage, as the seeds used for bias measurement can themselves exhibit biases. The study aims to evaluate the reproducibility of the quantitative and qualitative results presented in the paper and the conclusions drawn thereof. We reproduce most of the results supporting the original authors' general claim: seed sets often suffer from biases that affect their performance as a baseline for bias metrics. Generally, our results mirror the original paper's. They are slightly different on select occasions, but not in ways that undermine the paper's general intent to show the fragility of seed sets.

This paper will discuss the microphysical simulation of interactions in liquid xenon, the active detector medium in many leading rare-event searches for new physics, and describe experimental observables useful for understanding detector performance. The scintillation and ionization yield distributions for signal and background will be presented using the Noble Element Simulation Technique (NEST), which is a toolkit based on experimental data and simple, empirical formulae, which mimic previous microphysics modeling, but are guided by data. The NEST models for light and charge production as a function of the particle type, energy, and electric field will be reviewed, as well as models for energy resolution and final pulse areas. NEST will be compared to other models or sets of models, and vetted against real data, with several specific examples pulled from XENON, ZEPLIN, LUX, LZ, PandaX, and table-top experiments used for calibrations.

The lack of freely available standardized datasets represents an aggravating factor during the development and testing the performance of novel computational techniques in exposure assessment and dosimetry research. This hinders progress as researchers are required to generate numerical data (field, power and temperature distribution) anew using simulation software for each exposure scenario. Other than being time consuming, this approach is highly susceptible to errors that occur during the configuration of the electromagnetic model. To address this issue, in this paper, the limited available data on the incident power density and resultant maximum temperature rise on the skin surface considering various steady-state exposure scenarios at 10-90 GHz have been statistically modeled. The synthetic data have been sampled from the fitted statistical multivariate distribution with respect to predetermined dosimetric constraints. We thus present a comprehensive and open-source dataset compiled of the high-fidelity numerical data considering various exposures to a realistic source. Furthermore, different surrogate models for predicting maximum temperature rise on the skin surface were fitted based on the synthetic dataset. All surrogate models were tested on the originally available data where satisfactory predictive performance has been demonstrated. A simple technique of combining quadratic polynomial and tensor-product spline surrogates, each operating on its own cluster of data, has achieved the lowest mean absolute error of 0.058 {\deg}C. Therefore, overall experimental results indicate the validity of the proposed synthetic dataset.

We present a generic framework for creating differentially private versions of any hypothesis test in a black-box way. We analyze the resulting tests analytically and experimentally. Most crucially, we show good practical performance for small data sets, showing that at epsilon = 1 we only need 5-6 times as much data as in the fully public setting. We compare our work to the one existing framework of this type, as well as to several individually-designed private hypothesis tests. Our framework is higher power than other generic solutions and at least competitive with (and often better than) individually-designed tests.

Gameplay videos contain rich information about how players interact with the game and how the game responds. Sharing gameplay videos on social media platforms, such as Reddit, has become a common practice for many players. Often, players will share gameplay videos that showcase video game bugs. Such gameplay videos are software artifacts that can be utilized for game testing, as they provide insight for bug analysis. Although large repositories of gameplay videos exist, parsing and mining them in an effective and structured fashion has still remained a big challenge. In this paper, we propose a search method that accepts any English text query as input to retrieve relevant videos from large repositories of gameplay videos. Our approach does not rely on any external information (such as video metadata); it works solely based on the content of the video. By leveraging the zero-shot transfer capabilities of the Contrastive Language-Image Pre-Training (CLIP) model, our approach does not require any data labeling or training. To evaluate our approach, we present the GamePhysics dataset consisting of 26,954 videos from 1,873 games, that were collected from the GamePhysics section on the Reddit website. Our approach shows promising results in our extensive analysis of simple queries, compound queries, and bug queries, indicating that our approach is useful for object and event detection in gameplay videos. An example application of our approach is as a gameplay video search engine to aid in reproducing video game bugs. Please visit the following link for the code and the data: https://asgaardlab.github.io/CLIPxGamePhysics/

AI video generation is undergoing a revolution, with quality and realism advancing rapidly. These advances have led to a passionate scientific debate: Do video models learn ``world models'' that discover laws of physics -- or, alternatively, are they merely sophisticated pixel predictors that achieve visual realism without understanding the physical principles of reality? We address this question by developing Physics-IQ, a comprehensive benchmark dataset that can only be solved by acquiring a deep understanding of various physical principles, like fluid dynamics, optics, solid mechanics, magnetism and thermodynamics. We find that across a range of current models (Sora, Runway, Pika, Lumiere, Stable Video Diffusion, and VideoPoet), physical understanding is severely limited, and unrelated to visual realism. At the same time, some test cases can already be successfully solved. This indicates that acquiring certain physical principles from observation alone may be possible, but significant challenges remain. While we expect rapid advances ahead, our work demonstrates that visual realism does not imply physical understanding. Our project page is at https://physics-iq.github.io; code at https://github.com/google-deepmind/physics-IQ-benchmark.

We present ScienceWorld, a benchmark to test agents' scientific reasoning abilities in a new interactive text environment at the level of a standard elementary school science curriculum. Despite the transformer-based progress seen in question-answering and scientific text processing, we find that current models cannot reason about or explain learned science concepts in novel contexts. For instance, models can easily answer what the conductivity of a known material is but struggle when asked how they would conduct an experiment in a grounded environment to find the conductivity of an unknown material. This begs the question of whether current models are simply retrieving answers by way of seeing a large number of similar examples or if they have learned to reason about concepts in a reusable manner. We hypothesize that agents need to be grounded in interactive environments to achieve such reasoning capabilities. Our experiments provide empirical evidence supporting this hypothesis -- showing that a 1.5 million parameter agent trained interactively for 100k steps outperforms a 11 billion parameter model statically trained for scientific question-answering and reasoning from millions of expert demonstrations.

In this paper we introduce a new, high-quality, dataset of images containing fruits. We also present the results of some numerical experiment for training a neural network to detect fruits. We discuss the reason why we chose to use fruits in this project by proposing a few applications that could use this kind of neural network.

We present SciRIFF (Scientific Resource for Instruction-Following and Finetuning), a dataset of 137K instruction-following demonstrations for 54 tasks covering five essential scientific literature understanding capabilities: information extraction, summarization, question answering, claim verification, and classification. SciRIFF demonstrations are notable for their long input contexts, detailed task specifications, and complex structured outputs. While instruction-following resources are available in specific domains such as clinical medicine and chemistry, SciRIFF is the first dataset focused on extracting and synthesizing information from research literature across a wide range of scientific fields. To demonstrate the utility of SciRIFF, we develop a sample-efficient strategy to adapt a general instruction-following model for science by performing additional finetuning on a mix of general-domain and SciRIFF demonstrations. In evaluations on nine held-out scientific tasks, our model -- called SciTulu -- improves over a strong LLM baseline by 28.1% and 6.5% at the 7B and 70B scales respectively, while maintaining general instruction-following performance within 2% of the baseline. We are optimistic that SciRIFF will facilitate the development and evaluation of LLMs to help researchers navigate the ever-growing body of scientific literature. We release our dataset, model checkpoints, and data processing and evaluation code to enable further research.

We introduce a new molecular dataset, named Alchemy, for developing machine learning models useful in chemistry and material science. As of June 20th 2019, the dataset comprises of 12 quantum mechanical properties of 119,487 organic molecules with up to 14 heavy atoms, sampled from the GDB MedChem database. The Alchemy dataset expands the volume and diversity of existing molecular datasets. Our extensive benchmarks of the state-of-the-art graph neural network models on Alchemy clearly manifest the usefulness of new data in validating and developing machine learning models for chemistry and material science. We further launch a contest to attract attentions from researchers in the related fields. More details can be found on the contest website https://alchemy.tencent.com. At the time of benchamrking experiment, we have generated 119,487 molecules in our Alchemy dataset. More molecular samples are generated since then. Hence, we provide a list of molecules used in the reported benchmarks.

The effectiveness of feedback in enhancing learning outcomes is well documented within Educational Data Mining (EDM). Various prior research has explored methodologies to enhance the effectiveness of feedback. Recent developments in Large Language Models (LLMs) have extended their utility in enhancing automated feedback systems. This study aims to explore the potential of LLMs in facilitating automated feedback in math education. We examine the effectiveness of LLMs in evaluating student responses by comparing 3 different models: Llama, SBERT-Canberra, and GPT4 model. The evaluation requires the model to provide both a quantitative score and qualitative feedback on the student's responses to open-ended math problems. We employ Mistral, a version of Llama catered to math, and fine-tune this model for evaluating student responses by leveraging a dataset of student responses and teacher-written feedback for middle-school math problems. A similar approach was taken for training the SBERT model as well, while the GPT4 model used a zero-shot learning approach. We evaluate the model's performance in scoring accuracy and the quality of feedback by utilizing judgments from 2 teachers. The teachers utilized a shared rubric in assessing the accuracy and relevance of the generated feedback. We conduct both quantitative and qualitative analyses of the model performance. By offering a detailed comparison of these methods, this study aims to further the ongoing development of automated feedback systems and outlines potential future directions for leveraging generative LLMs to create more personalized learning experiences.

In recent years, groundbreaking advancements in natural language processing have culminated in the emergence of powerful large language models (LLMs), which have showcased remarkable capabilities across a vast array of domains, including the understanding, generation, and translation of natural language, and even tasks that extend beyond language processing. In this report, we delve into the performance of LLMs within the context of scientific discovery, focusing on GPT-4, the state-of-the-art language model. Our investigation spans a diverse range of scientific areas encompassing drug discovery, biology, computational chemistry (density functional theory (DFT) and molecular dynamics (MD)), materials design, and partial differential equations (PDE). Evaluating GPT-4 on scientific tasks is crucial for uncovering its potential across various research domains, validating its domain-specific expertise, accelerating scientific progress, optimizing resource allocation, guiding future model development, and fostering interdisciplinary research. Our exploration methodology primarily consists of expert-driven case assessments, which offer qualitative insights into the model's comprehension of intricate scientific concepts and relationships, and occasionally benchmark testing, which quantitatively evaluates the model's capacity to solve well-defined domain-specific problems. Our preliminary exploration indicates that GPT-4 exhibits promising potential for a variety of scientific applications, demonstrating its aptitude for handling complex problem-solving and knowledge integration tasks. Broadly speaking, we evaluate GPT-4's knowledge base, scientific understanding, scientific numerical calculation abilities, and various scientific prediction capabilities.

Multimodal Large Language Model (MLLM) relies on the powerful LLM to perform multimodal tasks, showing amazing emergent abilities in recent studies, such as writing poems based on an image. However, it is difficult for these case studies to fully reflect the performance of MLLM, lacking a comprehensive evaluation. In this paper, we fill in this blank, presenting the first MLLM Evaluation benchmark MME. It measures both perception and cognition abilities on a total of 14 subtasks. In order to avoid data leakage that may arise from direct use of public datasets for evaluation, the annotations of instruction-answer pairs are all manually designed. The concise instruction design allows us to fairly compare MLLMs, instead of struggling in prompt engineering. Besides, with such an instruction, we can also easily carry out quantitative statistics. A total of 12 advanced MLLMs are comprehensively evaluated on our MME, which not only suggests that existing MLLMs still have a large room for improvement, but also reveals the potential directions for the subsequent model optimization.

Motivation: The development of novel compounds targeting proteins of interest is one of the most important tasks in the pharmaceutical industry. Deep generative models have been applied to targeted molecular design and have shown promising results. Recently, target-specific molecule generation has been viewed as a translation between the protein language and the chemical language. However, such a model is limited by the availability of interacting protein-ligand pairs. On the other hand, large amounts of unlabeled protein sequences and chemical compounds are available and have been used to train language models that learn useful representations. In this study, we propose exploiting pretrained biochemical language models to initialize (i.e. warm start) targeted molecule generation models. We investigate two warm start strategies: (i) a one-stage strategy where the initialized model is trained on targeted molecule generation (ii) a two-stage strategy containing a pre-finetuning on molecular generation followed by target specific training. We also compare two decoding strategies to generate compounds: beam search and sampling. Results: The results show that the warm-started models perform better than a baseline model trained from scratch. The two proposed warm-start strategies achieve similar results to each other with respect to widely used metrics from benchmarks. However, docking evaluation of the generated compounds for a number of novel proteins suggests that the one-stage strategy generalizes better than the two-stage strategy. Additionally, we observe that beam search outperforms sampling in both docking evaluation and benchmark metrics for assessing compound quality. Availability and implementation: The source code is available at https://github.com/boun-tabi/biochemical-lms-for-drug-design and the materials are archived in Zenodo at https://doi.org/10.5281/zenodo.6832145

This paper studies the impact of artificial intelligence on innovation, exploiting the randomized introduction of a new materials discovery technology to 1,018 scientists in the R&D lab of a large U.S. firm. AI-assisted researchers discover 44% more materials, resulting in a 39% increase in patent filings and a 17% rise in downstream product innovation. These compounds possess more novel chemical structures and lead to more radical inventions. However, the technology has strikingly disparate effects across the productivity distribution: while the bottom third of scientists see little benefit, the output of top researchers nearly doubles. Investigating the mechanisms behind these results, I show that AI automates 57% of "idea-generation" tasks, reallocating researchers to the new task of evaluating model-produced candidate materials. Top scientists leverage their domain knowledge to prioritize promising AI suggestions, while others waste significant resources testing false positives. Together, these findings demonstrate the potential of AI-augmented research and highlight the complementarity between algorithms and expertise in the innovative process. Survey evidence reveals that these gains come at a cost, however, as 82% of scientists report reduced satisfaction with their work due to decreased creativity and skill underutilization.

The integration of Agentic AI into scientific discovery marks a new frontier in research automation. These AI systems, capable of reasoning, planning, and autonomous decision-making, are transforming how scientists perform literature review, generate hypotheses, conduct experiments, and analyze results. This survey provides a comprehensive overview of Agentic AI for scientific discovery, categorizing existing systems and tools, and highlighting recent progress across fields such as chemistry, biology, and materials science. We discuss key evaluation metrics, implementation frameworks, and commonly used datasets to offer a detailed understanding of the current state of the field. Finally, we address critical challenges, such as literature review automation, system reliability, and ethical concerns, while outlining future research directions that emphasize human-AI collaboration and enhanced system calibration.

Language models demonstrate both quantitative improvement and new qualitative capabilities with increasing scale. Despite their potentially transformative impact, these new capabilities are as yet poorly characterized. In order to inform future research, prepare for disruptive new model capabilities, and ameliorate socially harmful effects, it is vital that we understand the present and near-future capabilities and limitations of language models. To address this challenge, we introduce the Beyond the Imitation Game benchmark (BIG-bench). BIG-bench currently consists of 204 tasks, contributed by 442 authors across 132 institutions. Task topics are diverse, drawing problems from linguistics, childhood development, math, common-sense reasoning, biology, physics, social bias, software development, and beyond. BIG-bench focuses on tasks that are believed to be beyond the capabilities of current language models. We evaluate the behavior of OpenAI's GPT models, Google-internal dense transformer architectures, and Switch-style sparse transformers on BIG-bench, across model sizes spanning millions to hundreds of billions of parameters. In addition, a team of human expert raters performed all tasks in order to provide a strong baseline. Findings include: model performance and calibration both improve with scale, but are poor in absolute terms (and when compared with rater performance); performance is remarkably similar across model classes, though with benefits from sparsity; tasks that improve gradually and predictably commonly involve a large knowledge or memorization component, whereas tasks that exhibit "breakthrough" behavior at a critical scale often involve multiple steps or components, or brittle metrics; social bias typically increases with scale in settings with ambiguous context, but this can be improved with prompting.

3D Gaussian Splatting is a new method for modeling and rendering 3D radiance fields that achieves much faster learning and rendering time compared to SOTA NeRF methods. However, it comes with a drawback in the much larger storage demand compared to NeRF methods since it needs to store the parameters for several 3D Gaussians. We notice that many Gaussians may share similar parameters, so we introduce a simple vector quantization method based on \kmeans algorithm to quantize the Gaussian parameters. Then, we store the small codebook along with the index of the code for each Gaussian. Moreover, we compress the indices further by sorting them and using a method similar to run-length encoding. We do extensive experiments on standard benchmarks as well as a new benchmark which is an order of magnitude larger than the standard benchmarks. We show that our simple yet effective method can reduce the storage cost for the original 3D Gaussian Splatting method by a factor of almost 20times with a very small drop in the quality of rendered images.

The science of fractography revolves around the correlation between topographic characteristics of the fracture surface and the mechanisms and external conditions leading to their creation. While being a topic of investigation for centuries, it has remained mostly qualitative to date. A quantitative analysis of fracture surfaces is of prime interest for both the scientific community and the industrial sector, bearing the potential for improved understanding on the mechanisms controlling the fracture process and at the same time assessing the reliability of computational models currently being used for material design. With new advances in the field of image analysis, and specifically with machine learning tools becoming more accessible and reliable, it is now feasible to automate the process of extracting meaningful information from fracture surface images. Here, we propose a method of identifying and quantifying the relative appearance of intergranular and transgranular fracture events from scanning electron microscope images. The newly proposed method is based on a convolutional neural network algorithm for semantic segmentation. The proposed method is extensively tested and evaluated against two ceramic material systems (Al_2O_3,MgAl_2O_4) and shows high prediction accuracy, despite being trained on only one material system (MgAl_2O_4). While here attention is focused on brittle fracture characteristics, the method can be easily extended to account for other fracture morphologies, such as dimples, fatigue striations, etc.

Recently proposed large-scale text-to-image generative models such as DALLcdotE 2, Midjourney, and StableDiffusion can generate high-quality and realistic images from users' prompts. Not limited to the research community, ordinary Internet users enjoy these generative models, and consequently, a tremendous amount of generated images have been shared on the Internet. Meanwhile, today's success of deep learning in the computer vision field owes a lot to images collected from the Internet. These trends lead us to a research question: "will such generated images impact the quality of future datasets and the performance of computer vision models positively or negatively?" This paper empirically answers this question by simulating contamination. Namely, we generate ImageNet-scale and COCO-scale datasets using a state-of-the-art generative model and evaluate models trained with "contaminated" datasets on various tasks, including image classification and image generation. Throughout experiments, we conclude that generated images negatively affect downstream performance, while the significance depends on tasks and the amount of generated images. The generated datasets and the codes for experiments will be publicly released for future research. Generated datasets and source codes are available from https://github.com/moskomule/dataset-contamination.

Partial correlations quantify linear association between two variables adjusting for the influence of the remaining variables. They form the backbone for graphical models and are readily obtained from the inverse of the covariance matrix. For compositional data, the covariance structure is specified from log ratios of variables, so unless we try to "open" the data via a normalization, this implies changes in the definition and interpretation of partial correlations. In the present work, we elucidate how results derived by Aitchison (1986) lead to a natural definition of partial correlation that has a number of advantages over current measures of association. For this, we show that the residuals of log-ratios between a variable with a reference, when adjusting for all remaining variables including the reference, are reference-independent. Since the reference itself can be controlled for, correlations between residuals are defined for the variables directly without the necessity to recur to ratios except when specifying which variables are partialled out. Thus, perhaps surprisingly, partial correlations do not have the problems commonly found with measures of pairwise association on compositional data. They are well-defined between two variables, are properly scaled, and allow for negative association. By design, they are subcompositionally incoherent, but they share this property with conventional partial correlations (where results change when adjusting for the influence of fewer variables). We discuss the equivalence with normalization-based approaches whenever the normalizing variables are controlled for. We also discuss the partial variances and correlations we obtain from a previously studied data set of Roman glass cups.

The binding energies of the five bound rotational levels J=0-4 in the highest vibrational level v=14 in the X^1Sigma_g^+ ground electronic state of H_2 were measured in a three-step ultraviolet-laser experiment. Two-photon UV-photolysis of H_2S produced population in these high-lying bound states, that were subsequently interrogated at high precision via Doppler-free spectroscopy of the F^1Sigma_g^+ - X^1Sigma_g^+ system. A third UV-laser was used for detection through auto-ionizing resonances. The experimentally determined binding energies were found to be in excellent agreement with calculations based on non-adiabatic perturbation theory, also including relativistic and quantum electrodynamical contributions. The s-wave scattering length of the H + H system is derived from the binding energy of the last bound J=0 level via a direct semi-empirical approach, yielding a value of a_s = 0.2724(5) a_0, in good agreement with a result from a previously followed theoretical approach. The subtle effect of the malpha^4 relativity contribution to a_s was found to be significant. In a similar manner a value for the p-wave scattering volume is determined via the J=1 binding energy yielding a_p = -134.0000(6) a_0^3. The binding energy of the last bound state in H_2, the (v=14, J=4) level, is determined at 0.023(4) cm^{-1}, in good agreement with calculation. The effect of the hyperfine substructure caused by the two hydrogen atoms at large internuclear separation, giving rise to three distinct dissociation limits, is discussed.

Post-training quantization of Large Language Models (LLMs) has proven effective in reducing the computational requirements for running inference on these models. In this study, we focus on a straightforward question: When aiming for a specific accuracy or perplexity target for low-precision quantization, how many high-precision numbers or calculations are required to preserve as we scale LLMs to larger sizes? We first introduce a critical metric named the quantization ratio, which compares the number of parameters quantized to low-precision arithmetic against the total parameter count. Through extensive and carefully controlled experiments across different model families, arithmetic types, and quantization granularities (e.g. layer-wise, matmul-wise), we identify two central phenomenons. 1) The larger the models, the better they can preserve performance with an increased quantization ratio, as measured by perplexity in pre-training tasks or accuracy in downstream tasks. 2) The finer the granularity of mixed-precision quantization (e.g., matmul-wise), the more the model can increase the quantization ratio. We believe these observed phenomena offer valuable insights for future AI hardware design and the development of advanced Efficient AI algorithms.

Being able to provide explanations for a model's decision has become a central requirement for the development, deployment, and adoption of machine learning models. However, we are yet to understand what explanation methods can and cannot do. How do upstream factors such as data, model prediction, hyperparameters, and random initialization influence downstream explanations? While previous work raised concerns that explanations (E) may have little relationship with the prediction (Y), there is a lack of conclusive study to quantify this relationship. Our work borrows tools from causal inference to systematically assay this relationship. More specifically, we study the relationship between E and Y by measuring the treatment effect when intervening on their causal ancestors, i.e., on hyperparameters and inputs used to generate saliency-based Es or Ys. Our results suggest that the relationships between E and Y is far from ideal. In fact, the gap between 'ideal' case only increase in higher-performing models -- models that are likely to be deployed. Our work is a promising first step towards providing a quantitative measure of the relationship between E and Y, which could also inform the future development of methods for E with a quantitative metric.

Mastering is an essential step in music production, but it is also a challenging task that has to go through the hands of experienced audio engineers, where they adjust tone, space, and volume of a song. Remastering follows the same technical process, in which the context lies in mastering a song for the times. As these tasks have high entry barriers, we aim to lower the barriers by proposing an end-to-end music remastering system that transforms the mastering style of input audio to that of the target. The system is trained in a self-supervised manner, in which released pop songs were used for training. We also anticipated the model to generate realistic audio reflecting the reference's mastering style by applying a pre-trained encoder and a projection discriminator. We validate our results with quantitative metrics and a subjective listening test and show that the model generated samples of mastering style similar to the target.

The 100 MW cryogenic liquid oxygen/hydrogen multi-injector combustor BKD operated by the DLR Institute of Space Propulsion is a research platform that allows the study of thermoacoustic instabilities under realistic conditions, representative of small upper stage rocket engines. We use data from BKD experimental campaigns in which the static chamber pressure and fuel-oxidizer ratio are varied such that the first tangential mode of the combustor is excited under some conditions. We train an autoregressive Bayesian neural network model to forecast the amplitude of the dynamic pressure time series, inputting multiple sensor measurements (injector pressure/ temperature measurements, static chamber pressure, high-frequency dynamic pressure measurements, high-frequency OH* chemiluminescence measurements) and future flow rate control signals. The Bayesian nature of our algorithms allows us to work with a dataset whose size is restricted by the expense of each experimental run, without making overconfident extrapolations. We find that the networks are able to accurately forecast the evolution of the pressure amplitude and anticipate instability events on unseen experimental runs 500 milliseconds in advance. We compare the predictive accuracy of multiple models using different combinations of sensor inputs. We find that the high-frequency dynamic pressure signal is particularly informative. We also use the technique of integrated gradients to interpret the influence of different sensor inputs on the model prediction. The negative log-likelihood of data points in the test dataset indicates that predictive uncertainties are well-characterized by our Bayesian model and simulating a sensor failure event results as expected in a dramatic increase in the epistemic component of the uncertainty.

Strongly lensed variable quasars can serve as precise cosmological probes, provided that time delays between the image fluxes can be accurately measured. A number of methods have been proposed to address this problem. In this paper, we explore in detail a new approach based on kernel regression estimates, which is able to estimate a single time delay given several datasets for the same quasar. We develop realistic artificial data sets in order to carry out controlled experiments to test of performance of this new approach. We also test our method on real data from strongly lensed quasar Q0957+561 and compare our estimates against existing results.

In this work, we describe strategies and provide case-study activities that can be used to examine the properties of superposition, entanglement, tagging, complementarity, and measurement in quantum curricula geared for teacher training. Having a solid foundation in these conceptual ideas is critical for educators who will be adopting quantum ideas within the classroom. Yet they are some of the most difficult concepts to master. We show how one can systematically develop these conceptual foundations with thought experiments on light and with thought experiments that employ the Stern-Gerlach experiment. We emphasize the importance of computer animations in aiding the instruction on these concepts.

In Machine Learning, a benchmark refers to an ensemble of datasets associated with one or multiple metrics together with a way to aggregate different systems performances. They are instrumental in (i) assessing the progress of new methods along different axes and (ii) selecting the best systems for practical use. This is particularly the case for NLP with the development of large pre-trained models (e.g. GPT, BERT) that are expected to generalize well on a variety of tasks. While the community mainly focused on developing new datasets and metrics, there has been little interest in the aggregation procedure, which is often reduced to a simple average over various performance measures. However, this procedure can be problematic when the metrics are on a different scale, which may lead to spurious conclusions. This paper proposes a new procedure to rank systems based on their performance across different tasks. Motivated by the social choice theory, the final system ordering is obtained through aggregating the rankings induced by each task and is theoretically grounded. We conduct extensive numerical experiments (on over 270k scores) to assess the soundness of our approach both on synthetic and real scores (e.g. GLUE, EXTREM, SEVAL, TAC, FLICKR). In particular, we show that our method yields different conclusions on state-of-the-art systems than the mean-aggregation procedure while being both more reliable and robust.

We introduce a new type of test, called a Turing Experiment (TE), for evaluating how well a language model, such as GPT-3, can simulate different aspects of human behavior. Unlike the Turing Test, which involves simulating a single arbitrary individual, a TE requires simulating a representative sample of participants in human subject research. We give TEs that attempt to replicate well-established findings in prior studies. We design a methodology for simulating TEs and illustrate its use to compare how well different language models are able to reproduce classic economic, psycholinguistic, and social psychology experiments: Ultimatum Game, Garden Path Sentences, Milgram Shock Experiment, and Wisdom of Crowds. In the first three TEs, the existing findings were replicated using recent models, while the last TE reveals a "hyper-accuracy distortion" present in some language models.

Large Language Models (LLMs) are often described as being instances of foundation models - that is, models that transfer strongly across various tasks and conditions in few-show or zero-shot manner, while exhibiting scaling laws that predict function improvement when increasing the pre-training scale. These claims of excelling in different functions and tasks rely on measurements taken across various sets of standardized benchmarks showing high scores for such models. We demonstrate here a dramatic breakdown of function and reasoning capabilities of state-of-the-art models trained at the largest available scales which claim strong function, using a simple, short, conventional common sense problem formulated in concise natural language, easily solvable by humans. The breakdown is dramatic, as models also express strong overconfidence in their wrong solutions, while providing often non-sensical "reasoning"-like explanations akin to confabulations to justify and backup the validity of their clearly failed responses, making them sound plausible. Various standard interventions in an attempt to get the right solution, like various type of enhanced prompting, or urging the models to reconsider the wrong solutions again by multi step re-evaluation, fail. We take these initial observations to the scientific and technological community to stimulate urgent re-assessment of the claimed capabilities of current generation of LLMs, Such re-assessment also requires common action to create standardized benchmarks that would allow proper detection of such basic reasoning deficits that obviously manage to remain undiscovered by current state-of-the-art evaluation procedures and benchmarks. Code for reproducing experiments in the paper and raw experiments data can be found at https://github.com/LAION-AI/AIW

Predicting ATP-Protein Binding sites in genes is of great significance in the field of Biology and Medicine. The majority of research in this field has been conducted through time- and resource-intensive 'wet experiments' in laboratories. Over the years, researchers have been investigating computational methods computational methods to accomplish the same goals, utilising the strength of advanced Deep Learning and NLP algorithms. In this paper, we propose to develop methods to classify ATP-Protein binding sites. We conducted various experiments mainly using PSSMs and several word embeddings as features. We used 2D CNNs and LightGBM classifiers as our chief Deep Learning Algorithms. The MP3Vec and BERT models have also been subjected to testing in our study. The outcomes of our experiments demonstrated improvement over the state-of-the-art benchmarks.

Text-to-video (T2V) models like Sora have made significant strides in visualizing complex prompts, which is increasingly viewed as a promising path towards constructing the universal world simulator. Cognitive psychologists believe that the foundation for achieving this goal is the ability to understand intuitive physics. However, the capacity of these models to accurately represent intuitive physics remains largely unexplored. To bridge this gap, we introduce PhyGenBench, a comprehensive Physics Generation Benchmark designed to evaluate physical commonsense correctness in T2V generation. PhyGenBench comprises 160 carefully crafted prompts across 27 distinct physical laws, spanning four fundamental domains, which could comprehensively assesses models' understanding of physical commonsense. Alongside PhyGenBench, we propose a novel evaluation framework called PhyGenEval. This framework employs a hierarchical evaluation structure utilizing appropriate advanced vision-language models and large language models to assess physical commonsense. Through PhyGenBench and PhyGenEval, we can conduct large-scale automated assessments of T2V models' understanding of physical commonsense, which align closely with human feedback. Our evaluation results and in-depth analysis demonstrate that current models struggle to generate videos that comply with physical commonsense. Moreover, simply scaling up models or employing prompt engineering techniques is insufficient to fully address the challenges presented by PhyGenBench (e.g., dynamic scenarios). We hope this study will inspire the community to prioritize the learning of physical commonsense in these models beyond entertainment applications. We will release the data and codes at https://github.com/OpenGVLab/PhyGenBench

We present the MULTIMODAL UNIVERSE, a large-scale multimodal dataset of scientific astronomical data, compiled specifically to facilitate machine learning research. Overall, the MULTIMODAL UNIVERSE contains hundreds of millions of astronomical observations, constituting 100\,TB of multi-channel and hyper-spectral images, spectra, multivariate time series, as well as a wide variety of associated scientific measurements and "metadata". In addition, we include a range of benchmark tasks representative of standard practices for machine learning methods in astrophysics. This massive dataset will enable the development of large multi-modal models specifically targeted towards scientific applications. All codes used to compile the MULTIMODAL UNIVERSE and a description of how to access the data is available at https://github.com/MultimodalUniverse/MultimodalUniverse

A database of images of approximately 960 unique plants belonging to 12 species at several growth stages is made publicly available. It comprises annotated RGB images with a physical resolution of roughly 10 pixels per mm. To standardise the evaluation of classification results obtained with the database, a benchmark based on f_{1} scores is proposed. The dataset is available at https://vision.eng.au.dk/plant-seedlings-dataset

In their recent Nature Human Behaviour paper, "Emergent analogical reasoning in large language models," (Webb, Holyoak, and Lu, 2023) the authors argue that "large language models such as GPT-3 have acquired an emergent ability to find zero-shot solutions to a broad range of analogy problems." In this response, we provide counterexamples of the letter string analogies. In our tests, GPT-3 fails to solve even the easiest variants of the problems presented in the original paper. Zero-shot reasoning is an extraordinary claim that requires extraordinary evidence. We do not see that evidence in our experiments. To strengthen claims of humanlike reasoning such as zero-shot reasoning, it is important that the field develop approaches that rule out data memorization.

Recent large language models often answer factual questions correctly. But users can't trust any given claim a model makes without fact-checking, because language models can hallucinate convincing nonsense. In this work we use reinforcement learning from human preferences (RLHP) to train "open-book" QA models that generate answers whilst also citing specific evidence for their claims, which aids in the appraisal of correctness. Supporting evidence is drawn from multiple documents found via a search engine, or from a single user-provided document. Our 280 billion parameter model, GopherCite, is able to produce answers with high quality supporting evidence and abstain from answering when unsure. We measure the performance of GopherCite by conducting human evaluation of answers to questions in a subset of the NaturalQuestions and ELI5 datasets. The model's response is found to be high-quality 80\% of the time on this Natural Questions subset, and 67\% of the time on the ELI5 subset. Abstaining from the third of questions for which it is most unsure improves performance to 90\% and 80\% respectively, approaching human baselines. However, analysis on the adversarial TruthfulQA dataset shows why citation is only one part of an overall strategy for safety and trustworthiness: not all claims supported by evidence are true.

The exploration of thermoelectric materials is challenging considering the large materials space, combined with added exponential degrees of freedom coming from doping and the diversity of synthetic pathways. Here we seek to incorporate historical data and update and refine it using experimental feedback by employing error-correction learning (ECL). We thus learn from prior datasets and then adapt the model to differences in synthesis and characterization that are otherwise difficult to parameterize. We then apply this strategy to discovering thermoelectric materials where we prioritize synthesis at temperatures < 300{\deg}C. We document a previously unreported chemical family of thermoelectric materials, PbSe:SnSb, finding that the best candidate in this chemical family, 2 wt% SnSb doped PbSe, exhibits a power factor more than 2x that of PbSe. Our investigations show that our closed-loop experimentation strategy reduces the required number of experiments to find an optimized material by as much as 3x compared to high-throughput searches powered by state-of-the-art machine learning models. We also observe that this improvement is dependent on the accuracy of prior in a manner that exhibits diminishing returns, and after a certain accuracy is reached, it is factors associated with experimental pathways that dictate the trends.

A Recurrent Neural Network (RNN) was used to perform video frame prediction of microbial growth for a population of two mutants of Pseudomonas aeruginosa. The RNN was trained on videos of 20 frames that were acquired using fluorescence microscopy and microfluidics. The network predicted the last 10 frames of each video, and the accuracy's of the predictions was assessed by comparing raw images, population curves, and the number and size of individual colonies. Overall, we found the predictions to be accurate using this approach. The implications this result has on designing autonomous experiments in microbiology, and the steps that can be taken to make the predictions even more accurate, are discussed.

Engaging the public with science is critical for a well-informed population. A popular method of scientific communication is documentaries. Once released, it can be difficult to assess the impact of such works on a large scale, due to the overhead required for in-depth audience feedback studies. In what follows, we overview our complementary approach to qualitative studies through quantitative impact and sentiment analysis of Amazon reviews for several scientific documentaries. In addition to developing a novel impact category taxonomy for this analysis, we release a dataset containing 1296 human-annotated sentences from 1043 Amazon reviews for six movies created in whole or part by a team of visualization designers who focus on cinematic presentations of scientific data. Using this data, we train and evaluate several machine learning and large language models, discussing their effectiveness and possible generalizability for documentaries beyond those focused on for this work. Themes are also extracted from our annotated dataset which, along with our large language model analysis, demonstrate a measure of the ability of scientific documentaries to engage with the public.

In this report, we survey Bayesian Optimization methods focussed on the Multi-Armed Bandit Problem. We take the help of the paper "Portfolio Allocation for Bayesian Optimization". We report a small literature survey on the acquisition functions and the types of portfolio strategies used in papers discussing Bayesian Optimization. We also replicate the experiments and report our findings and compare them to the results in the paper. Code link: https://colab.research.google.com/drive/1GZ14klEDoe3dcBeZKo5l8qqrKf_GmBDn?usp=sharing#scrollTo=XgIBau3O45_V.

With the advent of large multimodal language models, science is now at a threshold of an AI-based technological transformation. Recently, a plethora of new AI models and tools has been proposed, promising to empower researchers and academics worldwide to conduct their research more effectively and efficiently. This includes all aspects of the research cycle, especially (1) searching for relevant literature; (2) generating research ideas and conducting experimentation; generating (3) text-based and (4) multimodal content (e.g., scientific figures and diagrams); and (5) AI-based automatic peer review. In this survey, we provide an in-depth overview over these exciting recent developments, which promise to fundamentally alter the scientific research process for good. Our survey covers the five aspects outlined above, indicating relevant datasets, methods and results (including evaluation) as well as limitations and scope for future research. Ethical concerns regarding shortcomings of these tools and potential for misuse (fake science, plagiarism, harms to research integrity) take a particularly prominent place in our discussion. We hope that our survey will not only become a reference guide for newcomers to the field but also a catalyst for new AI-based initiatives in the area of "AI4Science".

With COVID-19 having emerged as the most widespread human pandemic disease in a century, the need to control its spread to avoid massive loss of life became more than necessary, and extremely fast. Several vaccines were developed and the task of policy makers was suddenly to convince the reluctant population to be vaccinated by various means. While some countries have chosen a policy of mandatory vaccination or punitive incentives, many states in the United States have adopted various incentives to try to increase vaccination coverage. A study we conducted in recent months quantified the effect of these measures on the proportion of the population vaccinated, using the synthetic control method, by simulating what would have happened without these measures. The aim now is to generalize this study to smaller scales, to improve the results of our previous study, to quantify their robustness and to provide a tool that can be used by policy makers to adapt their behavior in light of the results obtained.

Noise plagues many numerical datasets, where the recorded values in the data may fail to match the true underlying values due to reasons including: erroneous sensors, data entry/processing mistakes, or imperfect human estimates. We consider general regression settings with covariates and a potentially corrupted response whose observed values may contain errors. By accounting for various uncertainties, we introduced veracity scores that distinguish between genuine errors and natural data fluctuations, conditioned on the available covariate information in the dataset. We propose a simple yet efficient filtering procedure for eliminating potential errors, and establish theoretical guarantees for our method. We also contribute a new error detection benchmark involving 5 regression datasets with real-world numerical errors (for which the true values are also known). In this benchmark and additional simulation studies, our method identifies incorrect values with better precision/recall than other approaches.

While the field of Quality-Diversity (QD) has grown into a distinct branch of stochastic optimization, a few problems, in particular locomotion and navigation tasks, have become de facto standards. Are such benchmarks sufficient? Are they representative of the key challenges faced by QD algorithms? Do they provide the ability to focus on one particular challenge by properly disentangling it from others? Do they have much predictive power in terms of scalability and generalization? Existing benchmarks are not standardized, and there is currently no MNIST equivalent for QD. Inspired by recent works on Reinforcement Learning benchmarks, we argue that the identification of challenges faced by QD methods and the development of targeted, challenging, scalable but affordable benchmarks is an important step. As an initial effort, we identify three problems that are challenging in sparse reward settings, and propose associated benchmarks: (1) Behavior metric bias, which can result from the use of metrics that do not match the structure of the behavior space. (2) Behavioral Plateaus, with varying characteristics, such that escaping them would require adaptive QD algorithms and (3) Evolvability Traps, where small variations in genotype result in large behavioral changes. The environments that we propose satisfy the properties listed above.

Interpretability and analysis (IA) research is a growing subfield within NLP with the goal of developing a deeper understanding of the behavior or inner workings of NLP systems and methods. Despite growing interest in the subfield, a commonly voiced criticism is that it lacks actionable insights and therefore has little impact on NLP. In this paper, we seek to quantify the impact of IA research on the broader field of NLP. We approach this with a mixed-methods analysis of: (1) a citation graph of 185K+ papers built from all papers published at ACL and EMNLP conferences from 2018 to 2023, and (2) a survey of 138 members of the NLP community. Our quantitative results show that IA work is well-cited outside of IA, and central in the NLP citation graph. Through qualitative analysis of survey responses and manual annotation of 556 papers, we find that NLP researchers build on findings from IA work and perceive it is important for progress in NLP, multiple subfields, and rely on its findings and terminology for their own work. Many novel methods are proposed based on IA findings and highly influenced by them, but highly influential non-IA work cites IA findings without being driven by them. We end by summarizing what is missing in IA work today and provide a call to action, to pave the way for a more impactful future of IA research.

We introduce Augmented Physics, a machine learning-integrated authoring tool designed for creating embedded interactive physics simulations from static textbook diagrams. Leveraging recent advancements in computer vision, such as Segment Anything and Multi-modal LLMs, our web-based system enables users to semi-automatically extract diagrams from physics textbooks and generate interactive simulations based on the extracted content. These interactive diagrams are seamlessly integrated into scanned textbook pages, facilitating interactive and personalized learning experiences across various physics concepts, such as optics, circuits, and kinematics. Drawing from an elicitation study with seven physics instructors, we explore four key augmentation strategies: 1) augmented experiments, 2) animated diagrams, 3) bi-directional binding, and 4) parameter visualization. We evaluate our system through technical evaluation, a usability study (N=12), and expert interviews (N=12). Study findings suggest that our system can facilitate more engaging and personalized learning experiences in physics education.

This paper focuses on the construction of a general parametric model that can be implemented executing multiple swap tests over few qubits and applying a suitable measurement protocol. The model turns out to be equivalent to a two-layer feedforward neural network which can be realized combining small quantum modules. The advantages and the perspectives of the proposed quantum method are discussed.

We introduce MatSynth, a dataset of 4,000+ CC0 ultra-high resolution PBR materials. Materials are crucial components of virtual relightable assets, defining the interaction of light at the surface of geometries. Given their importance, significant research effort was dedicated to their representation, creation and acquisition. However, in the past 6 years, most research in material acquisiton or generation relied either on the same unique dataset, or on company-owned huge library of procedural materials. With this dataset we propose a significantly larger, more diverse, and higher resolution set of materials than previously publicly available. We carefully discuss the data collection process and demonstrate the benefits of this dataset on material acquisition and generation applications. The complete data further contains metadata with each material's origin, license, category, tags, creation method and, when available, descriptions and physical size, as well as 3M+ renderings of the augmented materials, in 1K, under various environment lightings. The MatSynth dataset is released through the project page at: https://www.gvecchio.com/matsynth.

We introduce a new challenge to test the STEM skills of neural models. The problems in the real world often require solutions, combining knowledge from STEM (science, technology, engineering, and math). Unlike existing datasets, our dataset requires the understanding of multimodal vision-language information of STEM. Our dataset features one of the largest and most comprehensive datasets for the challenge. It includes 448 skills and 1,073,146 questions spanning all STEM subjects. Compared to existing datasets that often focus on examining expert-level ability, our dataset includes fundamental skills and questions designed based on the K-12 curriculum. We also add state-of-the-art foundation models such as CLIP and GPT-3.5-Turbo to our benchmark. Results show that the recent model advances only help master a very limited number of lower grade-level skills (2.5% in the third grade) in our dataset. In fact, these models are still well below (averaging 54.7%) the performance of elementary students, not to mention near expert-level performance. To understand and increase the performance on our dataset, we teach the models on a training split of our dataset. Even though we observe improved performance, the model performance remains relatively low compared to average elementary students. To solve STEM problems, we will need novel algorithmic innovations from the community.

In this paper, we present a novel approach to knowledge extraction and retrieval using Natural Language Processing (NLP) techniques for material science. Our goal is to automatically mine structured knowledge from millions of research articles in the field of polycrystalline materials and make it easily accessible to the broader community. The proposed method leverages NLP techniques such as entity recognition and document classification to extract relevant information and build an extensive knowledge base, from a collection of 9.5 Million publications. The resulting knowledge base is integrated into a search engine, which enables users to search for information about specific materials, properties, and experiments with greater precision than traditional search engines like Google. We hope our results can enable material scientists quickly locate desired experimental procedures, compare their differences, and even inspire them to design new experiments. Our website will be available at Github https://github.com/Xianjun-Yang/PcMSP.git soon.

This paper presents ``Stim", a fast simulator for quantum stabilizer circuits. The paper explains how Stim works and compares it to existing tools. With no foreknowledge, Stim can analyze a distance 100 surface code circuit (20 thousand qubits, 8 million gates, 1 million measurements) in 15 seconds and then begin sampling full circuit shots at a rate of 1 kHz. Stim uses a stabilizer tableau representation, similar to Aaronson and Gottesman's CHP simulator, but with three main improvements. First, Stim improves the asymptotic complexity of deterministic measurement from quadratic to linear by tracking the {\em inverse} of the circuit's stabilizer tableau. Second, Stim improves the constant factors of the algorithm by using a cache-friendly data layout and 256 bit wide SIMD instructions. Third, Stim only uses expensive stabilizer tableau simulation to create an initial reference sample. Further samples are collected in bulk by using that sample as a reference for batches of Pauli frames propagating through the circuit.

The discovery of novel materials and functional molecules can help to solve some of society's most urgent challenges, ranging from efficient energy harvesting and storage to uncovering novel pharmaceutical drug candidates. Traditionally matter engineering -- generally denoted as inverse design -- was based massively on human intuition and high-throughput virtual screening. The last few years have seen the emergence of significant interest in computer-inspired designs based on evolutionary or deep learning methods. The major challenge here is that the standard strings molecular representation SMILES shows substantial weaknesses in that task because large fractions of strings do not correspond to valid molecules. Here, we solve this problem at a fundamental level and introduce SELFIES (SELF-referencIng Embedded Strings), a string-based representation of molecules which is 100\% robust. Every SELFIES string corresponds to a valid molecule, and SELFIES can represent every molecule. SELFIES can be directly applied in arbitrary machine learning models without the adaptation of the models; each of the generated molecule candidates is valid. In our experiments, the model's internal memory stores two orders of magnitude more diverse molecules than a similar test with SMILES. Furthermore, as all molecules are valid, it allows for explanation and interpretation of the internal working of the generative models.

We introduce a large-scale dataset of math word problems and an interpretable neural math problem solver that learns to map problems to operation programs. Due to annotation challenges, current datasets in this domain have been either relatively small in scale or did not offer precise operational annotations over diverse problem types. We introduce a new representation language to model precise operation programs corresponding to each math problem that aim to improve both the performance and the interpretability of the learned models. Using this representation language, our new dataset, MathQA, significantly enhances the AQuA dataset with fully-specified operational programs. We additionally introduce a neural sequence-to-program model enhanced with automatic problem categorization. Our experiments show improvements over competitive baselines in our MathQA as well as the AQuA dataset. The results are still significantly lower than human performance indicating that the dataset poses new challenges for future research. Our dataset is available at: https://math-qa.github.io/math-QA/

In science and medicine, model interpretations may be reported as discoveries of natural phenomena or used to guide patient treatments. In such high-stakes tasks, false discoveries may lead investigators astray. These applications would therefore benefit from control over the finite-sample error rate of interpretations. We reframe black box model interpretability as a multiple hypothesis testing problem. The task is to discover "important" features by testing whether the model prediction is significantly different from what would be expected if the features were replaced with uninformative counterfactuals. We propose two testing methods: one that provably controls the false discovery rate but which is not yet feasible for large-scale applications, and an approximate testing method which can be applied to real-world data sets. In simulation, both tests have high power relative to existing interpretability methods. When applied to state-of-the-art vision and language models, the framework selects features that intuitively explain model predictions. The resulting explanations have the additional advantage that they are themselves easy to interpret.

Early warning signals have been proposed to forecast the possibility of a critical transition, such as the eutrophication of a lake, the collapse of a coral reef, or the end of a glacial period. Because such transitions often unfold on temporal and spatial scales that can be difficult to approach by experimental manipulation, research has often relied on historical observations as a source of natural experiments. Here we examine a critical difference between selecting systems for study based on the fact that we have observed a critical transition and those systems for which we wish to forecast the approach of a transition. This difference arises by conditionally selecting systems known to experience a transition of some sort and failing to account for the bias this introduces -- a statistical error often known as the Prosecutor's Fallacy. By analysing simulated systems that have experienced transitions purely by chance, we reveal an elevated rate of false positives in common warning signal statistics. We further demonstrate a model-based approach that is less subject to this bias than these more commonly used summary statistics. We note that experimental studies with replicates avoid this pitfall entirely.

Full quantum tomography of high-dimensional quantum systems is experimentally infeasible due to the exponential scaling of the number of required measurements on the number of qubits in the system. However, several ideas were proposed recently for predicting the limited number of features for these states, or estimating the expectation values of operators, without the need for full state reconstruction. These ideas go under the general name of shadow tomography. Here we provide an experimental demonstration of property estimation based on classical shadows proposed in [H.-Y. Huang, R. Kueng, J. Preskill. Nat. Phys. https://doi.org/10.1038/s41567-020-0932-7 (2020)] and study its performance in the quantum optical experiment with high-dimensional spatial states of photons. We show on experimental data how this procedure outperforms conventional state reconstruction in fidelity estimation from a limited number of measurements.

A key component of successfully reading a passage of text is the ability to apply knowledge gained from the passage to a new situation. In order to facilitate progress on this kind of reading, we present ROPES, a challenging benchmark for reading comprehension targeting Reasoning Over Paragraph Effects in Situations. We target expository language describing causes and effects (e.g., "animal pollinators increase efficiency of fertilization in flowers"), as they have clear implications for new situations. A system is presented a background passage containing at least one of these relations, a novel situation that uses this background, and questions that require reasoning about effects of the relationships in the background passage in the context of the situation. We collect background passages from science textbooks and Wikipedia that contain such phenomena, and ask crowd workers to author situations, questions, and answers, resulting in a 14,322 question dataset. We analyze the challenges of this task and evaluate the performance of state-of-the-art reading comprehension models. The best model performs only slightly better than randomly guessing an answer of the correct type, at 61.6% F1, well below the human performance of 89.0%.

Artificial intelligence is gradually demonstrating its immense potential, and increasing attention is being given to how AI can be harnessed to advance scientific research. In this vision paper, we present our perspectives on how AI can better assist scientific inquiry and explore corresponding technical approach. We have proposed and open-sourced a large model of our KALE-LM model series, Llama3-KALE-LM-Chem-8B, which has achieved outstanding performance in tasks related to the field of chemistry. We hope that our work serves as a strong starting point, helping to realize more intelligent AI and promoting the advancement of human science and technology, as well as societal development.

We explore uncertainty quantification in large language models (LLMs), with the goal to identify when uncertainty in responses given a query is large. We simultaneously consider both epistemic and aleatoric uncertainties, where the former comes from the lack of knowledge about the ground truth (such as about facts or the language), and the latter comes from irreducible randomness (such as multiple possible answers). In particular, we derive an information-theoretic metric that allows to reliably detect when only epistemic uncertainty is large, in which case the output of the model is unreliable. This condition can be computed based solely on the output of the model obtained simply by some special iterative prompting based on the previous responses. Such quantification, for instance, allows to detect hallucinations (cases when epistemic uncertainty is high) in both single- and multi-answer responses. This is in contrast to many standard uncertainty quantification strategies (such as thresholding the log-likelihood of a response) where hallucinations in the multi-answer case cannot be detected. We conduct a series of experiments which demonstrate the advantage of our formulation. Further, our investigations shed some light on how the probabilities assigned to a given output by an LLM can be amplified by iterative prompting, which might be of independent interest.

Recent advances in language models have demonstrated their capability to solve mathematical reasoning problems, achieving near-perfect accuracy on grade-school level math benchmarks like GSM8K. In this paper, we formally study how language models solve these problems. We design a series of controlled experiments to address several fundamental questions: (1) Can language models truly develop reasoning skills, or do they simply memorize templates? (2) What is the model's hidden (mental) reasoning process? (3) Do models solve math questions using skills similar to or different from humans? (4) Do models trained on GSM8K-like datasets develop reasoning skills beyond those necessary for solving GSM8K problems? (5) What mental process causes models to make reasoning mistakes? (6) How large or deep must a model be to effectively solve GSM8K-level math questions? Our study uncovers many hidden mechanisms by which language models solve mathematical questions, providing insights that extend beyond current understandings of LLMs.

Large language models (LLMs) have gained widespread interest due to their ability to process human language and perform tasks on which they have not been explicitly trained. This is relevant for the chemical sciences, which face the problem of small and diverse datasets that are frequently in the form of text. LLMs have shown promise in addressing these issues and are increasingly being harnessed to predict chemical properties, optimize reactions, and even design and conduct experiments autonomously. However, we still have only a very limited systematic understanding of the chemical reasoning capabilities of LLMs, which would be required to improve models and mitigate potential harms. Here, we introduce "ChemBench," an automated framework designed to rigorously evaluate the chemical knowledge and reasoning abilities of state-of-the-art LLMs against the expertise of human chemists. We curated more than 7,000 question-answer pairs for a wide array of subfields of the chemical sciences, evaluated leading open and closed-source LLMs, and found that the best models outperformed the best human chemists in our study on average. The models, however, struggle with some chemical reasoning tasks that are easy for human experts and provide overconfident, misleading predictions, such as about chemicals' safety profiles. These findings underscore the dual reality that, although LLMs demonstrate remarkable proficiency in chemical tasks, further research is critical to enhancing their safety and utility in chemical sciences. Our findings also indicate a need for adaptations to chemistry curricula and highlight the importance of continuing to develop evaluation frameworks to improve safe and useful LLMs.

The field of Deep Learning (DL) has undergone explosive growth during the last decade, with a substantial impact on Natural Language Processing (NLP) as well. Yet, compared to more established disciplines, a lack of common experimental standards remains an open challenge to the field at large. Starting from fundamental scientific principles, we distill ongoing discussions on experimental standards in NLP into a single, widely-applicable methodology. Following these best practices is crucial to strengthen experimental evidence, improve reproducibility and support scientific progress. These standards are further collected in a public repository to help them transparently adapt to future needs.

Quantile regression is a fundamental problem in statistical learning motivated by a need to quantify uncertainty in predictions, or to model a diverse population without being overly reductive. For instance, epidemiological forecasts, cost estimates, and revenue predictions all benefit from being able to quantify the range of possible values accurately. As such, many models have been developed for this problem over many years of research in statistics, machine learning, and related fields. Rather than proposing yet another (new) algorithm for quantile regression we adopt a meta viewpoint: we investigate methods for aggregating any number of conditional quantile models, in order to improve accuracy and robustness. We consider weighted ensembles where weights may vary over not only individual models, but also over quantile levels, and feature values. All of the models we consider in this paper can be fit using modern deep learning toolkits, and hence are widely accessible (from an implementation point of view) and scalable. To improve the accuracy of the predicted quantiles (or equivalently, prediction intervals), we develop tools for ensuring that quantiles remain monotonically ordered, and apply conformal calibration methods. These can be used without any modification of the original library of base models. We also review some basic theory surrounding quantile aggregation and related scoring rules, and contribute a few new results to this literature (for example, the fact that post sorting or post isotonic regression can only improve the weighted interval score). Finally, we provide an extensive suite of empirical comparisons across 34 data sets from two different benchmark repositories.

An avenue for understanding cosmological galaxy formation is to compare morphometric parameters in observations and simulations of galaxy assembly. In this second paper of the ASymba: Asymmetries of HI in SIMBA Galaxies series, we measure atomic gas HI asymmetries in spatially-resolved detections from the untargetted WALLABY survey, and compare them to realizations of WALLABY-like mock samples from the SIMBA cosmological simulations. We develop a Scanline Tracing method to create mock galaxy HI datacubes which minimizes shot noise along the spectral dimension compared to particle-based methods, and therefore spurious asymmetry contributions. We compute 1D and 3D asymmetries for spatially-resolved WALLABY Pilot Survey detections, and find that the highest 3D asymmetries A3D>0.5 stem from interacting systems or detections with strong bridges or tails. We then construct a series of WALLABY-like mock realizations drawn from the SIMBA 50 Mpc simulation volume, and compare their asymmetry distributions. We find that the incidence of high A3D detections is higher in WALLABY than in the SIMBA mocks, but that difference is not statistically significant (p-value = 0.05). The statistical power of quantitative comparisons of asymmetries such as the one presented here will improve as the WALLABY survey progresses, and as simulation volumes and resolutions increase.

Hoffmann et al. (2022) propose three methods for estimating a compute-optimal scaling law. We attempt to replicate their third estimation procedure, which involves fitting a parametric loss function to a reconstruction of data from their plots. We find that the reported estimates are inconsistent with their first two estimation methods, fail at fitting the extracted data, and report implausibly narrow confidence intervals--intervals this narrow would require over 600,000 experiments, while they likely only ran fewer than 500. In contrast, our rederivation of the scaling law using the third approach yields results that are compatible with the findings from the first two estimation procedures described by Hoffmann et al.

Knowledge of mixtures' phase equilibria is crucial in nature and technical chemistry. Phase equilibria calculations of mixtures require activity coefficients. However, experimental data on activity coefficients is often limited due to high cost of experiments. For an accurate and efficient prediction of activity coefficients, machine learning approaches have been recently developed. However, current machine learning approaches still extrapolate poorly for activity coefficients of unknown molecules. In this work, we introduce the SMILES-to-Properties-Transformer (SPT), a natural language processing network to predict binary limiting activity coefficients from SMILES codes. To overcome the limitations of available experimental data, we initially train our network on a large dataset of synthetic data sampled from COSMO-RS (10 Million data points) and then fine-tune the model on experimental data (20 870 data points). This training strategy enables SPT to accurately predict limiting activity coefficients even for unknown molecules, cutting the mean prediction error in half compared to state-of-the-art models for activity coefficient predictions such as COSMO-RS, UNIFAC, and improving on recent machine learning approaches.

Quantum computing has gained a lot of attention recently, and scientists have seen potential applications in this field using quantum computing for Cryptography and Communication to Machine Learning and Healthcare. Protein folding has been one of the most interesting areas to study, and it is also one of the biggest problems of biochemistry. Each protein folds distinctively, and the difficulty of finding its stable shape rapidly increases with an increase in the number of amino acids in the chain. A moderate protein has about 100 amino acids, and the number of combinations one needs to verify to find the stable structure is enormous. At some point, the number of these combinations will be so vast that classical computers cannot even attempt to solve them. In this paper, we examine how this problem can be solved with the help of quantum computing using two different algorithms, Variational Quantum Eigensolver (VQE) and Quantum Approximate Optimization Algorithm (QAOA), using Qiskit Nature. We compare the results of different quantum hardware and simulators and check how error mitigation affects the performance. Further, we make comparisons with SoTA algorithms and evaluate the reliability of the method.

Activation patching is a popular mechanistic interpretability technique, but has many subtleties regarding how it is applied and how one may interpret the results. We provide a summary of advice and best practices, based on our experience using this technique in practice. We include an overview of the different ways to apply activation patching and a discussion on how to interpret the results. We focus on what evidence patching experiments provide about circuits, and on the choice of metric and associated pitfalls.

How do we most effectively treat a disease or condition? Ideally, we could consult a database of evidence gleaned from clinical trials to answer such questions. Unfortunately, no such database exists; clinical trial results are instead disseminated primarily via lengthy natural language articles. Perusing all such articles would be prohibitively time-consuming for healthcare practitioners; they instead tend to depend on manually compiled systematic reviews of medical literature to inform care. NLP may speed this process up, and eventually facilitate immediate consult of published evidence. The Evidence Inference dataset was recently released to facilitate research toward this end. This task entails inferring the comparative performance of two treatments, with respect to a given outcome, from a particular article (describing a clinical trial) and identifying supporting evidence. For instance: Does this article report that chemotherapy performed better than surgery for five-year survival rates of operable cancers? In this paper, we collect additional annotations to expand the Evidence Inference dataset by 25\%, provide stronger baseline models, systematically inspect the errors that these make, and probe dataset quality. We also release an abstract only (as opposed to full-texts) version of the task for rapid model prototyping. The updated corpus, documentation, and code for new baselines and evaluations are available at http://evidence-inference.ebm-nlp.com/.

We increase the spectroscopic completeness of the 100 pc white dwarf sample in the SDSS footprint with 840 additional spectra. Our spectroscopy is 86% complete for white dwarfs hotter than T_{rm eff}= 5000 K, where Halpha remains visible and provides reliable constraints on the atmospheric composition. We identify 2108 DA white dwarfs with pure hydrogen atmospheres, and show that ultramassive DA white dwarfs with Mgeq1.1~M_{odot} are an order of magnitude less common below 10,000 K. This is consistent with a fraction of them getting stuck on the crystallization sequence due to ^{22}Ne distillation. In addition, there are no ultramassive DA white dwarfs with Mgeq1.1~M_{odot} and T_{rm eff}leq6000 K in our sample, likely because Debye cooling makes them rapidly fade away. We detect a significant trend in the fraction of He-atmosphere white dwarfs as a function of temperature; the fraction increases from 9% at 20,000 K to 32% at 6000 K. This provides direct evidence of convective mixing in cool DA white dwarfs. Finally, we detect a relatively tight sequence of low-mass DQ white dwarfs in color-magnitude diagrams for the first time. We discuss the implications of this tight DQ sequence, and conclude with a discussion of the future prospects from the upcoming ULTRASAT mission and the large-scale multi-fiber spectroscopic surveys.

We describe the SemEval task of extracting keyphrases and relations between them from scientific documents, which is crucial for understanding which publications describe which processes, tasks and materials. Although this was a new task, we had a total of 26 submissions across 3 evaluation scenarios. We expect the task and the findings reported in this paper to be relevant for researchers working on understanding scientific content, as well as the broader knowledge base population and information extraction communities.

We present a comprehensive evaluation of proprietary and open-weights large language models using the first astronomy-specific benchmarking dataset. This dataset comprises 4,425 multiple-choice questions curated from the Annual Review of Astronomy and Astrophysics, covering a broad range of astrophysical topics. Our analysis examines model performance across various astronomical subfields and assesses response calibration, crucial for potential deployment in research environments. Claude-3.5-Sonnet outperforms competitors by up to 4.6 percentage points, achieving 85.0% accuracy. For proprietary models, we observed a universal reduction in cost every 3-to-12 months to achieve similar score in this particular astronomy benchmark. Open-source models have rapidly improved, with LLaMA-3-70b (80.6%) and Qwen-2-72b (77.7%) now competing with some of the best proprietary models. We identify performance variations across topics, with non-English-focused models generally struggling more in exoplanet-related fields, stellar astrophysics, and instrumentation related questions. These challenges likely stem from less abundant training data, limited historical context, and rapid recent developments in these areas. This pattern is observed across both open-weights and proprietary models, with regional dependencies evident, highlighting the impact of training data diversity on model performance in specialized scientific domains. Top-performing models demonstrate well-calibrated confidence, with correlations above 0.9 between confidence and correctness, though they tend to be slightly underconfident. The development for fast, low-cost inference of open-weights models presents new opportunities for affordable deployment in astronomy. The rapid progress observed suggests that LLM-driven research in astronomy may become feasible in the near future.

A dynamical model based on a phenomenological charm quark-nucleon(c-N) potential v_{cN} and the Pomeron-exchange mechanism is constructed to investigate the J/Psi photo-production on the nucleon from threshold to invariant mass W=300 GeV. The J/Psi-N potential,V_{J/Psi N}(r),is constructed by folding v_{cN} into the wavefunction Phi_{J/Psi}(cc) of J/Psi within a Constituent Quark Model(CQM) of Ref.[43]. A photo-production amplitude is also generated by v_{cN} by a cc-loop integration over the gammarightarrow cc vertex function and Phi_{J/Psi}(cc). No commonly used Vector Meson Dominance assumption is used to define this photo-production amplitude which is needed to describe the data near the threshold. The potential v_{cN}(r) is parameterized in a form such that the predicted V_{J/Psi N}(r) at large distances has the same Yukawa potential form extracted from a Lattice QCD(LQCD) calculation of Ref.[18]. The parameters of v_{cN} are determined by fitting the total cross section data of JLab by performing calculations that include J/Psi-N final state interactions(FSI). The resulting differential cross sections are found in good agreements with the data. It is shown that the FSI effects dominate the cross section in the very near threshold region, allowing for sensitive testing of the predicted J/Psi-N scattering amplitudes. By imposing the constraints of J/Psi-N potential extracted from the LQCD calculation, we have obtained three J/Psi-N potentials which fit the JLab data equally well. The resulting J/Psi-N scattering lengths are in the range of a=(-0.05 fm sim -0.25 fm). With the determined v_{cN}(r) and the wavefunctions generated from the same CQM, the constructed model is used to predict the cross sections of photo-production of eta_c(1S) and Psi(2S) mesons for future experimental tests.

We consider in this work quantities that can be obtained as limits of powers of parametrized matrices, for instance the inverse matrix or the logarithm of the determinant. Under the assumption of affine dependence in the parameters, we use the Empirical Interpolation Method (EIM) to derive an approximation for powers of these matrices, from which we derive a nonintrusive approximation for the aforementioned limits. We derive upper bounds of the error made by the obtained formula. Finally, numerical comparisons with classical intrusive and nonintrusive approximation techniques are provided: in the considered test-cases, our algorithm performs well compared to the nonintrusive ones.

As machine learning and algorithmic decision making systems are increasingly being leveraged in high-stakes human-in-the-loop settings, there is a pressing need to understand the rationale of their predictions. Researchers have responded to this need with explainable AI (XAI), but often proclaim interpretability axiomatically without evaluation. When these systems are evaluated, they are often tested through offline simulations with proxy metrics of interpretability (such as model complexity). We empirically evaluate the veracity of three common interpretability assumptions through a large scale human-subjects experiment with a simple "placebo explanation" control. We find that feature attribution explanations provide marginal utility in our task for a human decision maker and in certain cases result in worse decisions due to cognitive and contextual confounders. This result challenges the assumed universal benefit of applying these methods and we hope this work will underscore the importance of human evaluation in XAI research. Supplemental materials -- including anonymized data from the experiment, code to replicate the study, an interactive demo of the experiment, and the models used in the analysis -- can be found at: https://doi.pizza/challenging-xai.

The interdiffusion coefficients are estimated either following the Wagner's method expressed with respect to the composition (mol or atomic fraction) normalized variable after considering the molar volume variation or the den Broeder's method expressed with respect to the concentration (composition divided by the molar volume) normalized variable. On the other hand, the relations for estimation of the intrinsic diffusion coefficients of components as established by van Loo and integrated diffusion coefficients in a phase with narrow homogeneity range as established by Wagner are currently available with respect to the composition normalized variable only. In this study, we have first derived the relation proposed by den Broeder following the line of treatment proposed by Wagner. Further, the relations for estimation of the intrinsic diffusion coefficients of the components and integrated interdiffusion coefficient are established with respect to the concentration normalized variable, which were not available earlier. The veracity of these methods is examined based on the estimation of data in Ni-Pd, Ni-Al and Cu-Sn systems. Our analysis indicates that both the approaches are logically correct and there is small difference in the estimated data in these systems although a higher difference could be found in other systems. The integrated interdiffusion coefficients with respect to the concentration (or concentration normalized variable) can only be estimated considering the ideal molar volume variation. This might be drawback in certain practical systems.

Colloids play an important role in fundamental science as well as in nature and technology. They have had a strong impact on the fundamental understanding of statistical physics. For example, colloids have helped to obtain a better understanding of collective phenomena, ranging from phase transitions and glass formation to the swarming of active Brownian particles. Yet the success of colloidal systems hinges crucially on the specific physical and chemical properties of the colloidal particles, i.e. particles with the appropriate characteristics must be available. Here we present an idea to create particles with freely selectable properties. The properties might depend, for example, on the presence of other particles (hence mimicking specific pair or many-body interactions), previous configurations (hence introducing some memory or feedback), or a directional bias (hence changing the dynamics). Without directly interfering with the sample, each particle is fully controlled and can receive external commands through a predefined algorithm that can take into account any input parameters. This is realized with computer-controlled colloids, which we term cybloids - short for cybernetic colloids. The potential of cybloids is illustrated by programming a time-delayed external potential acting on a single colloid and interaction potentials for many colloids. Both an attractive harmonic potential and an annular potential are implemented. For a single particle, this programming can cause subdiffusive behavior or lend activity. For many colloids, the programmed interaction potential allows to select a crystal structure at wish. Beyond these examples, we discuss further opportunities which cybloids offer.

In this paper, we evaluate the creative fiction writing abilities of a fine-tuned small language model (SLM), BART Large, and compare its performance to humans and two large language models (LLMs): GPT-3.5 and GPT-4o. Our evaluation consists of two experiments: (i) a human evaluation where readers assess the stories generated by the SLM compared to human-written stories, and (ii) a qualitative linguistic analysis comparing the textual characteristics of the stories generated by the different models. In the first experiment, we asked 68 participants to rate short stories generated by the models and humans along dimensions such as grammaticality, relevance, creativity, and attractiveness. BART Large outperformed human writers in most aspects, except creativity, with an overall score of 2.11 compared to 1.85 for human-written texts -- a 14% improvement. In the second experiment, the qualitative analysis revealed that, while GPT-4o exhibited near-perfect internal and external coherence, it tended to produce more predictable narratives, with only 3% of its stories seen as novel. In contrast, 15% of BART's stories were considered novel, indicating a higher degree of creativity despite its smaller model size. This study provides both quantitative and qualitative insights into how model size and fine-tuning influence the balance between creativity, fluency, and coherence in creative writing tasks.

Verifying the provenance of content is crucial to the function of many organizations, e.g., educational institutions, social media platforms, firms, etc. This problem is becoming increasingly difficult as text generated by Large Language Models (LLMs) becomes almost indistinguishable from human-generated content. In addition, many institutions utilize in-house LLMs and want to ensure that external, non-sanctioned LLMs do not produce content within the institution. In this paper, we answer the following question: Given a piece of text, can we identify whether it was produced by LLM A or B (where B can be a human)? We model LLM-generated text as a sequential stochastic process with complete dependence on history and design zero-shot statistical tests to distinguish between (i) the text generated by two different sets of LLMs A (in-house) and B (non-sanctioned) and also (ii) LLM-generated and human-generated texts. We prove that the type I and type II errors for our tests decrease exponentially in the text length. In designing our tests, we derive concentration inequalities on the difference between log-perplexity and the average entropy of the string under A. Specifically, for a given string, we demonstrate that if the string is generated by A, the log-perplexity of the string under A converges to the average entropy of the string under A, except with an exponentially small probability in string length. We also show that if B generates the text, except with an exponentially small probability in string length, the log-perplexity of the string under A converges to the average cross-entropy of B and A. Lastly, we present preliminary experimental results to support our theoretical results. By enabling guaranteed (with high probability) finding of the origin of harmful LLM-generated text with arbitrary size, we can help combat misinformation.

Statistics of grain sizes and orientations in metals correlate to the material's mechanical properties. Reproducing representative volume elements for further analysis of deformation and failure in metals, like 316L stainless steel, is particularly important due to their wide use in manufacturing goods today. Two approaches, initially created for video games, were considered for the procedural generation of representative grain microstructures. The first is the Wave Function Collapse (WFC) algorithm, and the second is constraint propagation and probabilistic inference through Markov Junior, a free and open-source software. This study aimed to investigate these two algorithms' effectiveness in using reference electron backscatter diffraction (EBSD) maps and recreating a statistically similar one that could be used in further research. It utilized two stainless steel EBSD maps as references to test both algorithms. First, the WFC algorithm was too constricting and, thus, incapable of producing images that resembled EBSDs. The second, MarkovJunior, was much more effective in creating a Voronoi tessellation that could be used to create an EBSD map in Python. When comparing the results between the reference and the generated EBSD, we discovered that the orientation and volume fractions were extremely similar. With the study, it was concluded that MarkovJunior is an effective machine learning tool that can reproduce representative grain microstructures.

We develop techniques to quantify the degree to which a given (training or testing) example is an outlier in the underlying distribution. We evaluate five methods to score examples in a dataset by how well-represented the examples are, for different plausible definitions of "well-represented", and apply these to four common datasets: MNIST, Fashion-MNIST, CIFAR-10, and ImageNet. Despite being independent approaches, we find all five are highly correlated, suggesting that the notion of being well-represented can be quantified. Among other uses, we find these methods can be combined to identify (a) prototypical examples (that match human expectations); (b) memorized training examples; and, (c) uncommon submodes of the dataset. Further, we show how we can utilize our metrics to determine an improved ordering for curriculum learning, and impact adversarial robustness. We release all metric values on training and test sets we studied.

We test whether Large Language Models (LLMs) can be used to simulate human participants in social-science studies. To do this, we run replications of 14 studies from the Many Labs 2 replication project with OpenAI's text-davinci-003 model, colloquially known as GPT3.5. Based on our pre-registered analyses, we find that among the eight studies we could analyse, our GPT sample replicated 37.5% of the original results and 37.5% of the Many Labs 2 results. However, we were unable to analyse the remaining six studies due to an unexpected phenomenon we call the "correct answer" effect. Different runs of GPT3.5 answered nuanced questions probing political orientation, economic preference, judgement, and moral philosophy with zero or near-zero variation in responses: with the supposedly "correct answer." In one exploratory follow-up study, we found that a "correct answer" was robust to changing the demographic details that precede the prompt. In another, we found that most but not all "correct answers" were robust to changing the order of answer choices. One of our most striking findings occurred in our replication of the Moral Foundations Theory survey results, where we found GPT3.5 identifying as a political conservative in 99.6% of the cases, and as a liberal in 99.3% of the cases in the reverse-order condition. However, both self-reported 'GPT conservatives' and 'GPT liberals' showed right-leaning moral foundations. Our results cast doubts on the validity of using LLMs as a general replacement for human participants in the social sciences. Our results also raise concerns that a hypothetical AI-led future may be subject to a diminished diversity-of-thought.

For industrial control, developing high-performance controllers with few samples and low technical debt is appealing. Foundation models, possessing rich prior knowledge obtained from pre-training with Internet-scale corpus, have the potential to be a good controller with proper prompts. In this paper, we take HVAC (Heating, Ventilation, and Air Conditioning) building control as an example to examine the ability of GPT-4 (one of the first-tier foundation models) as the controller. To control HVAC, we wrap the task as a language game by providing text including a short description for the task, several selected demonstrations, and the current observation to GPT-4 on each step and execute the actions responded by GPT-4. We conduct series of experiments to answer the following questions: 1)~How well can GPT-4 control HVAC? 2)~How well can GPT-4 generalize to different scenarios for HVAC control? 3) How different parts of the text context affect the performance? In general, we found GPT-4 achieves the performance comparable to RL methods with few samples and low technical debt, indicating the potential of directly applying foundation models to industrial control tasks.

We developed a benchmark set to assess the generalization of state-of-the-art large language models on problems beyond linguistic tasks and evaluate it on a systematic progression of GPT models (GPT-3.5, GPT-4, GPT-4o, GPT-4o-mini). Using simple games like Tic-Tac-Toe, Connect Four, Battleship, and a Shape Recognition Game, all encoded in ASCII, we test strategic capabilities and spatial reasoning, core abilities any artificial intelligence would need to master for solving problems in chemistry. To probe generalization, we introduce two new games for spatial logic: LEGO Connect Language (LCL) and Guess-the-SMILES (GtS), a operationally simple chemistry benchmark. Our results show that GPT models provide meaningful responses for several tasks but, generally, perform poorly. A systematic performance progression with increased model capabilities (GPT-3.5, GPT-4, GPT-4o) is only observed for 4 out of the 7 benchmark tasks. All models consistently struggle with Battleship, LCL, and GtS. This suggests that while GPT models can emulate conversational proficiency and basic rule comprehension, they have limited generalization with respect to strategy and spatial reasoning. Particularly poor performance is observed for interpreting molecular graphs when encoded in ASCII. The results provided by our open-source benchmark suite (https://github.com/BlueVelvetSackOfGoldPotatoes/child-play{ChildPlay GitHub Repository}) caution against claims of emergent intelligence in GPT models, which appear more specialized than general.

The reliability with Machine Learning (ML) techniques in novel materials discovery often depend on the quality of the dataset, in addition to the relevant features used in describing the material. In this regard, the current study presents and validates a newly processed materials dataset that can be utilized for benchmark ML analysis, as it relates to the prediction and classification of deterministic target properties. Originally, the dataset was extracted from the Open Quantum Materials Database (OQMD) and contains a robust 16,323 samples of ABX3 inorganic perovskite structures. The dataset is tabular in form and is preprocessed to include sixty-one generalized input features that broadly describes the physicochemical, stability/geometrical, and Density Functional Theory (DFT) target properties associated with the elemental ionic sites in a three-dimensional ABX3 polyhedral. For validation, four different ML models are employed to predict three distinctive target properties, namely: formation energy, energy band gap, and crystal system. On experimentation, the best accuracy measurements are reported at 0.013 eV/atom MAE, 0.216 eV MAE, and 85% F1, corresponding to the formation energy prediction, band gap prediction and crystal system multi-classification, respectively. Moreover, the realized results are compared with previous literature and as such, affirms the resourcefulness of the current dataset for future benchmark materials analysis via ML techniques. The preprocessed dataset and source codes are openly available to download from github.com/chenebuah/ML_abx3_dataset.

The collisionless Boltzmann equation (CBE) is a fundamental equation that governs the dynamics of a broad range of astrophysical systems from space plasma to star clusters and galaxies. It is computationally expensive to integrate the CBE directly in a multi-dimensional phase space, and thus the applications to realistic astrophysical problems have been limited so far. Recently, Todorova & Steijl (2020) proposed an efficient quantum algorithm to solve the CBE with significantly reduced computational complexity. We extend the algorithm to perform quantum simulations of self-gravitating systems, incorporating the method to calculate gravity with the major Fourier modes of the density distribution extracted from the solution-encoding quantum state. Our method improves the dependency of time and space complexities on Nv , the number of grid points in each velocity coordinate, compared to the classical simulation methods. We then conduct some numerical demonstrations of our method. We first run a 1+1 dimensional test calculation of free streaming motion on 64*64 grids using 13 simulated qubits and validate our method. We then perform simulations of Jeans collapse, and compare the result with analytic and linear theory calculations. It will thus allow us to perform large-scale CBE simulations on future quantum computers.

Research on gender and language is tightly knitted to social debates on gender equality and non-discriminatory language use. Psycholinguistic scholars have made significant contributions in this field. However, corpus-based studies that investigate these matters within the context of language use are still rare. In our study, we address the question of how much textual material would actually have to be changed if non-gender-inclusive texts were rewritten to be gender-inclusive. This quantitative measure is an important empirical insight, as a recurring argument against the use of gender-inclusive German is that it supposedly makes written texts too long and complicated. It is also argued that gender-inclusive language has negative effects on language learners. However, such effects are only likely if gender-inclusive texts are very different from those that are not gender-inclusive. In our corpus-linguistic study, we manually annotated German press texts to identify the parts that would have to be changed. Our results show that, on average, less than 1% of all tokens would be affected by gender-inclusive language. This small proportion calls into question whether gender-inclusive German presents a substantial barrier to understanding and learning the language, particularly when we take into account the potential complexities of interpreting masculine generics.

"Pasta alla Cacio e pepe" is a traditional Italian dish made with pasta, pecorino cheese, and pepper. Despite its simple ingredient list, achieving the perfect texture and creaminess of the sauce can be challenging. In this study, we systematically explore the phase behavior of Cacio and pepe sauce, focusing on its stability at increasing temperatures for various proportions of cheese, water, and starch. We identify starch concentration as the key factor influencing sauce stability, with direct implications for practical cooking. Specifically, we delineate a regime where starch concentrations below 1% (relative to cheese mass) lead to the formation of system-wide clumps, a condition determining what we term the "Mozzarella Phase" and corresponding to an unpleasant and separated sauce. Additionally, we examine the impact of cheese concentration relative to water at a fixed starch level, observing a lower critical solution temperature that we theoretically rationalized by means of a minimal effective free-energy model. Finally, we present a scientifically optimized recipe based on our findings, enabling a consistently flawless execution of this classic dish.

As the most basic application and implementation of deep learning, image classification has grown in popularity. Various datasets are provided by renowned data science communities for benchmarking machine learning algorithms and pre-trained models. The ASSIRA Cats & Dogs dataset is one of them and is being used in this research for its overall acceptance and benchmark standards. A comparison of various pre-trained models is demonstrated by using different types of optimizers and loss functions. Hyper-parameters are changed to gain the best result from a model. By applying this approach, we have got higher accuracy without major changes in the training model. To run the experiment, we used three different computer architectures: a laptop equipped with NVIDIA GeForce GTX 1070, a laptop equipped with NVIDIA GeForce RTX 3080Ti, and a desktop equipped with NVIDIA GeForce RTX 3090. The acquired results demonstrate supremacy in terms of accuracy over the previously done experiments on this dataset. From this experiment, the highest accuracy which is 99.65% is gained using the NASNet Large.

We model and study the processes of excitation, absorption, and transfer in various networks. The model consists of a harmonic oscillator representing a single-mode radiation field, a qubit acting as an antenna, a network through which the excitation propagates, and a qubit at the end serving as a sink. We investigate how off-resonant excitations can be optimally absorbed and transmitted through the network. Three strategies are considered: optimising network energies, adjusting the couplings between the radiation field, the antenna, and the network, or introducing and optimising driving fields at the start and end of the network. These strategies are tested on three different types of network with increasing complexity: nearest-neighbour and star configurations, and one associated with the Fenna-Matthews-Olson complex. The results show that, among the various strategies, the introduction of driving fields is the most effective, leading to a significant increase in the probability of reaching the sink in a given time. This result remains stable across networks of varying dimensionalities and types, and the driving process requires only a few parameters to be effective.

Proof assistants like Lean have revolutionized mathematical proof verification, ensuring high accuracy and reliability. Although large language models (LLMs) show promise in mathematical reasoning, their advancement in formal theorem proving is hindered by a lack of training data. To address this issue, we introduce an approach to generate extensive Lean 4 proof data derived from high-school and undergraduate-level mathematical competition problems. This approach involves translating natural language problems into formal statements, filtering out low-quality statements, and generating proofs to create synthetic data. After fine-tuning the DeepSeekMath 7B model on this synthetic dataset, which comprises 8 million formal statements with proofs, our model achieved whole-proof generation accuracies of 46.3% with 64 samples and 52% cumulatively on the Lean 4 miniF2F test, surpassing the baseline GPT-4 at 23.0% with 64 samples and a tree search reinforcement learning method at 41.0%. Additionally, our model successfully proved 5 out of 148 problems in the Lean 4 Formalized International Mathematical Olympiad (FIMO) benchmark, while GPT-4 failed to prove any. These results demonstrate the potential of leveraging large-scale synthetic data to enhance theorem-proving capabilities in LLMs. Both the synthetic dataset and the model will be made available to facilitate further research in this promising field.

In the era of proliferation of large language and image generation models, the phenomenon of "model collapse" refers to the situation whereby as a model is trained recursively on data generated from previous generations of itself over time, its performance degrades until the model eventually becomes completely useless, i.e the model collapses. In this work, we study this phenomenon in the setting of high-dimensional regression and obtain analytic formulae which quantitatively outline this phenomenon in a broad range of regimes. In the special case of polynomial decaying spectral and source conditions, we obtain modified scaling laws which exhibit new crossover phenomena from fast to slow rates. We also propose a simple strategy based on adaptive regularization to mitigate model collapse. Our theoretical results are validated with experiments.

Mathematical reasoning continues to be a critical challenge in large language model (LLM) development with significant interest. However, most of the cutting-edge progress in mathematical reasoning with LLMs has become closed-source due to lack of access to training data. This lack of data access limits researchers from understanding the impact of different choices for synthesizing and utilizing the data. With the goal of creating a high-quality finetuning (SFT) dataset for math reasoning, we conduct careful ablation experiments on data synthesis using the recently released Llama3.1 family of models. Our experiments show that: (a) solution format matters, with excessively verbose solutions proving detrimental to SFT performance, (b) data generated by a strong teacher outperforms on-policy data generated by a weak student model, (c) SFT is robust to low-quality solutions, allowing for imprecise data filtering, and (d) question diversity is crucial for achieving data scaling gains. Based on these insights, we create the OpenMathInstruct-2 dataset, which consists of 14M question-solution pairs (approx 600K unique questions), making it nearly eight times larger than the previous largest open-source math reasoning dataset. Finetuning the Llama-3.1-8B-Base using OpenMathInstruct-2 outperforms Llama3.1-8B-Instruct on MATH by an absolute 15.9\% (51.9\% rightarrow 67.8\%). Finally, to accelerate the open-source efforts, we release the code, the finetuned models, and the OpenMathInstruct-2 dataset under a commercially permissive license.

Mechanistic Interpretability (MI) promises a path toward fully understanding how neural networks make their predictions. Prior work demonstrates that even when trained to perform simple arithmetic, models can implement a variety of algorithms (sometimes concurrently) depending on initialization and hyperparameters. Does this mean neuron-level interpretability techniques have limited applicability? We argue that high-dimensional neural networks can learn low-dimensional representations of their training data that are useful beyond simply making good predictions. Such representations can be understood through the mechanistic interpretability lens and provide insights that are surprisingly faithful to human-derived domain knowledge. This indicates that such approaches to interpretability can be useful for deriving a new understanding of a problem from models trained to solve it. As a case study, we extract nuclear physics concepts by studying models trained to reproduce nuclear data.

Materials synthesis is vital for innovations such as energy storage, catalysis, electronics, and biomedical devices. Yet, the process relies heavily on empirical, trial-and-error methods guided by expert intuition. Our work aims to support the materials science community by providing a practical, data-driven resource. We have curated a comprehensive dataset of 17K expert-verified synthesis recipes from open-access literature, which forms the basis of our newly developed benchmark, AlchemyBench. AlchemyBench offers an end-to-end framework that supports research in large language models applied to synthesis prediction. It encompasses key tasks, including raw materials and equipment prediction, synthesis procedure generation, and characterization outcome forecasting. We propose an LLM-as-a-Judge framework that leverages large language models for automated evaluation, demonstrating strong statistical agreement with expert assessments. Overall, our contributions offer a supportive foundation for exploring the capabilities of LLMs in predicting and guiding materials synthesis, ultimately paving the way for more efficient experimental design and accelerated innovation in materials science.

We report an optical method of generating arbitrary polarization states by manipulating the thicknesses of a pair of uniaxial birefringent plates, the optical axes of which are set at a crossing angle of {\pi}/4. The method has the remarkable feature of being able to generate a distribution of arbitrary polarization states in a group of highly discrete spectra without spatially separating the individual spectral components. The target polarization-state distribution is obtained as an optimal solution through an exploration. Within a realistic exploration range, a sufficient number of near-optimal solutions are found. This property is also reproduced well by a concise model based on a distribution of exploration points on a Poincar\'e sphere, showing that the number of near-optimal solutions behaves according to a power law with respect to the number of spectral components of concern. As a typical example of an application, by applying this method to a set of phase-locked highly discrete spectra, we numerically demonstrate the continuous generation of a vector-like optical electric field waveform, the helicity of which is alternated within a single optical cycle in the time domain.

Financial reports offer critical insights into a company's operations, yet their extensive length typically spanning 30 40 pages poses challenges for swift decision making in dynamic markets. To address this, we leveraged finetuned Large Language Models (LLMs) to distill key indicators and operational metrics from these reports basis questions from the user. We devised a method to locate critical data, and leverage the FinQA dataset to fine-tune both Llama-2 7B and T5 models for customized question answering. We achieved results comparable to baseline on the final numerical answer, a competitive accuracy in numerical reasoning and calculation.

We propose a penalized nonparametric approach to estimating the quantile regression process (QRP) in a nonseparable model using rectifier quadratic unit (ReQU) activated deep neural networks and introduce a novel penalty function to enforce non-crossing of quantile regression curves. We establish the non-asymptotic excess risk bounds for the estimated QRP and derive the mean integrated squared error for the estimated QRP under mild smoothness and regularity conditions. To establish these non-asymptotic risk and estimation error bounds, we also develop a new error bound for approximating C^s smooth functions with s >0 and their derivatives using ReQU activated neural networks. This is a new approximation result for ReQU networks and is of independent interest and may be useful in other problems. Our numerical experiments demonstrate that the proposed method is competitive with or outperforms two existing methods, including methods using reproducing kernels and random forests, for nonparametric quantile regression.

We assessed the performance of commercial Large Language Models (LLMs) GPT-3.5-Turbo and GPT-4 on tasks from the 2023 BioASQ challenge. In Task 11b Phase B, which is focused on answer generation, both models demonstrated competitive abilities with leading systems. Remarkably, they achieved this with simple zero-shot learning, grounded with relevant snippets. Even without relevant snippets, their performance was decent, though not on par with the best systems. Interestingly, the older and cheaper GPT-3.5-Turbo system was able to compete with GPT-4 in the grounded Q&A setting on factoid and list answers. In Task 11b Phase A, focusing on retrieval, query expansion through zero-shot learning improved performance, but the models fell short compared to other systems. The code needed to rerun these experiments is available through GitHub.

We consider the problem of performing Bayesian inference in probabilistic models where observations are accompanied by uncertainty, referred to as "uncertain evidence." We explore how to interpret uncertain evidence, and by extension the importance of proper interpretation as it pertains to inference about latent variables. We consider a recently-proposed method "distributional evidence" as well as revisit two older methods: Jeffrey's rule and virtual evidence. We devise guidelines on how to account for uncertain evidence and we provide new insights, particularly regarding consistency. To showcase the impact of different interpretations of the same uncertain evidence, we carry out experiments in which one interpretation is defined as "correct." We then compare inference results from each different interpretation illustrating the importance of careful consideration of uncertain evidence.

Based on the established task of identifying boosted, hadronically decaying top quarks, we compare a wide range of modern machine learning approaches. Unlike most established methods they rely on low-level input, for instance calorimeter output. While their network architectures are vastly different, their performance is comparatively similar. In general, we find that these new approaches are extremely powerful and great fun.

Chemical reasoning usually involves complex, multi-step processes that demand precise calculations, where even minor errors can lead to cascading failures. Furthermore, large language models (LLMs) encounter difficulties handling domain-specific formulas, executing reasoning steps accurately, and integrating code effectively when tackling chemical reasoning tasks. To address these challenges, we present ChemAgent, a novel framework designed to improve the performance of LLMs through a dynamic, self-updating library. This library is developed by decomposing chemical tasks into sub-tasks and compiling these sub-tasks into a structured collection that can be referenced for future queries. Then, when presented with a new problem, ChemAgent retrieves and refines pertinent information from the library, which we call memory, facilitating effective task decomposition and the generation of solutions. Our method designs three types of memory and a library-enhanced reasoning component, enabling LLMs to improve over time through experience. Experimental results on four chemical reasoning datasets from SciBench demonstrate that ChemAgent achieves performance gains of up to 46% (GPT-4), significantly outperforming existing methods. Our findings suggest substantial potential for future applications, including tasks such as drug discovery and materials science. Our code can be found at https://github.com/gersteinlab/chemagent

Perception of toxicity evolves over time and often differs between geographies and cultural backgrounds. Similarly, black-box commercially available APIs for detecting toxicity, such as the Perspective API, are not static, but frequently retrained to address any unattended weaknesses and biases. We evaluate the implications of these changes on the reproducibility of findings that compare the relative merits of models and methods that aim to curb toxicity. Our findings suggest that research that relied on inherited automatic toxicity scores to compare models and techniques may have resulted in inaccurate findings. Rescoring all models from HELM, a widely respected living benchmark, for toxicity with the recent version of the API led to a different ranking of widely used foundation models. We suggest caution in applying apples-to-apples comparisons between studies and lay recommendations for a more structured approach to evaluating toxicity over time. Code and data are available at https://github.com/for-ai/black-box-api-challenges.

The nexus of quantum computing and machine learning - quantum machine learning - offers the potential for significant advancements in chemistry. This review specifically explores the potential of quantum neural networks on gate-based quantum computers within the context of drug discovery. We discuss the theoretical foundations of quantum machine learning, including data encoding, variational quantum circuits, and hybrid quantum-classical approaches. Applications to drug discovery are highlighted, including molecular property prediction and molecular generation. We provide a balanced perspective, emphasizing both the potential benefits and the challenges that must be addressed.

The challenge of replicating research results has posed a significant impediment to the field of molecular biology. The advent of modern intelligent systems has led to notable progress in various domains. Consequently, we embarked on an investigation of intelligent monitoring systems as a means of tackling the issue of the reproducibility crisis. Specifically, we first curate a comprehensive multimodal dataset, named ProBio, as an initial step towards this objective. This dataset comprises fine-grained hierarchical annotations intended for the purpose of studying activity understanding in BioLab. Next, we devise two challenging benchmarks, transparent solution tracking and multimodal action recognition, to emphasize the unique characteristics and difficulties associated with activity understanding in BioLab settings. Finally, we provide a thorough experimental evaluation of contemporary video understanding models and highlight their limitations in this specialized domain to identify potential avenues for future research. We hope ProBio with associated benchmarks may garner increased focus on modern AI techniques in the realm of molecular biology.

Large language models have demonstrated impressive performance on challenging mathematical reasoning tasks, which has triggered the discussion of whether the performance is achieved by true reasoning capability or memorization. To investigate this question, prior work has constructed mathematical benchmarks when questions undergo simple perturbations -- modifications that still preserve the underlying reasoning patterns of the solutions. However, no work has explored hard perturbations, which fundamentally change the nature of the problem so that the original solution steps do not apply. To bridge the gap, we construct MATH-P-Simple and MATH-P-Hard via simple perturbation and hard perturbation, respectively. Each consists of 279 perturbed math problems derived from level-5 (hardest) problems in the MATH dataset (Hendrycksmath et. al., 2021). We observe significant performance drops on MATH-P-Hard across various models, including o1-mini (-16.49%) and gemini-2.0-flash-thinking (-12.9%). We also raise concerns about a novel form of memorization where models blindly apply learned problem-solving skills without assessing their applicability to modified contexts. This issue is amplified when using original problems for in-context learning. We call for research efforts to address this challenge, which is critical for developing more robust and reliable reasoning models.

We here propose a machine learning approach for monitoring particle detectors in real-time. The goal is to assess the compatibility of incoming experimental data with a reference dataset, characterising the data behaviour under normal circumstances, via a likelihood-ratio hypothesis test. The model is based on a modern implementation of kernel methods, nonparametric algorithms that can learn any continuous function given enough data. The resulting approach is efficient and agnostic to the type of anomaly that may be present in the data. Our study demonstrates the effectiveness of this strategy on multivariate data from drift tube chamber muon detectors.

We utilize a recently developed topic modeling method called SeNMFk, extending the standard Non-negative Matrix Factorization (NMF) methods by incorporating the semantic structure of the text, and adding a robust system for determining the number of topics. With SeNMFk, we were able to extract coherent topics validated by human experts. From these topics, a few are relatively general and cover broad concepts, while the majority can be precisely mapped to specific scientific effects or measurement techniques. The topics also differ by ubiquity, with only three topics prevalent in almost 40 percent of the abstract, while each specific topic tends to dominate a small subset of the abstracts. These results demonstrate the ability of SeNMFk to produce a layered and nuanced analysis of large scientific corpora.

The classical Coulomb gas model has served as one of the most versatile frameworks in statistical physics, connecting a vast range of phenomena across many different areas. Nonequilibrium generalisations of this model have so far been studied much more scarcely. With the abundance of contemporary research into active and driven systems, one would naturally expect that such generalisations of systems with long-ranged Coulomb-like interactions will form a fertile playground for interesting developments. Here, we present two examples of novel macroscopic behaviour that arise from nonequilibrium fluctuations in long-range interacting systems, namely (1) unscreened long-ranged correlations in strong electrolytes driven by an external electric field and the associated fluctuation-induced forces in the confined Casimir geometry, and (2) out-of-equilibrium critical behaviour in self-chemotactic models that incorporate the particle polarity in the chemotactic response of the cells. Both of these systems have nonlocal Coulomb-like interactions among their constituent particles, namely, the electrostatic interactions in the case of the driven electrolyte, and the chemotactic forces mediated by fast-diffusing signals in the case of self-chemotactic systems. The results presented here hint to the rich phenomenology of nonequilibrium effects that can arise from strong fluctuations in Coulomb interacting systems, and a rich variety of potential future directions, which are discussed.

In the last few years, graph neural networks (GNNs) have become the standard toolkit for analyzing and learning from data on graphs. This emerging field has witnessed an extensive growth of promising techniques that have been applied with success to computer science, mathematics, biology, physics and chemistry. But for any successful field to become mainstream and reliable, benchmarks must be developed to quantify progress. This led us in March 2020 to release a benchmark framework that i) comprises of a diverse collection of mathematical and real-world graphs, ii) enables fair model comparison with the same parameter budget to identify key architectures, iii) has an open-source, easy-to-use and reproducible code infrastructure, and iv) is flexible for researchers to experiment with new theoretical ideas. As of December 2022, the GitHub repository has reached 2,000 stars and 380 forks, which demonstrates the utility of the proposed open-source framework through the wide usage by the GNN community. In this paper, we present an updated version of our benchmark with a concise presentation of the aforementioned framework characteristics, an additional medium-sized molecular dataset AQSOL, similar to the popular ZINC, but with a real-world measured chemical target, and discuss how this framework can be leveraged to explore new GNN designs and insights. As a proof of value of our benchmark, we study the case of graph positional encoding (PE) in GNNs, which was introduced with this benchmark and has since spurred interest of exploring more powerful PE for Transformers and GNNs in a robust experimental setting.

Large Language Models have recently gained significant attention in scientific discovery for their extensive knowledge and advanced reasoning capabilities. However, they encounter challenges in effectively simulating observational feedback and grounding it with language to propel advancements in physical scientific discovery. Conversely, human scientists undertake scientific discovery by formulating hypotheses, conducting experiments, and revising theories through observational analysis. Inspired by this, we propose to enhance the knowledge-driven, abstract reasoning abilities of LLMs with the computational strength of simulations. We introduce Scientific Generative Agent (SGA), a bilevel optimization framework: LLMs act as knowledgeable and versatile thinkers, proposing scientific hypotheses and reason about discrete components, such as physics equations or molecule structures; meanwhile, simulations function as experimental platforms, providing observational feedback and optimizing via differentiability for continuous parts, such as physical parameters. We conduct extensive experiments to demonstrate our framework's efficacy in constitutive law discovery and molecular design, unveiling novel solutions that differ from conventional human expectations yet remain coherent upon analysis.

Historically, scientific discovery has been a lengthy and costly process, demanding substantial time and resources from initial conception to final results. To accelerate scientific discovery, reduce research costs, and improve research quality, we introduce Agent Laboratory, an autonomous LLM-based framework capable of completing the entire research process. This framework accepts a human-provided research idea and progresses through three stages--literature review, experimentation, and report writing to produce comprehensive research outputs, including a code repository and a research report, while enabling users to provide feedback and guidance at each stage. We deploy Agent Laboratory with various state-of-the-art LLMs and invite multiple researchers to assess its quality by participating in a survey, providing human feedback to guide the research process, and then evaluate the final paper. We found that: (1) Agent Laboratory driven by o1-preview generates the best research outcomes; (2) The generated machine learning code is able to achieve state-of-the-art performance compared to existing methods; (3) Human involvement, providing feedback at each stage, significantly improves the overall quality of research; (4) Agent Laboratory significantly reduces research expenses, achieving an 84% decrease compared to previous autonomous research methods. We hope Agent Laboratory enables researchers to allocate more effort toward creative ideation rather than low-level coding and writing, ultimately accelerating scientific discovery.

Writing an ad text that attracts people and persuades them to click or act is essential for the success of search engine advertising. Therefore, ad creators must consider various aspects of advertising appeals (A^3) such as the price, product features, and quality. However, products and services exhibit unique effective A^3 for different industries. In this work, we focus on exploring the effective A^3 for different industries with the aim of assisting the ad creation process. To this end, we created a dataset of advertising appeals and used an existing model that detects various aspects for ad texts. Our experiments demonstrated that different industries have their own effective A^3 and that the identification of the A^3 contributes to the estimation of advertising performance.

Retrieval-augmented language models are being increasingly tasked with subjective, contentious, and conflicting queries such as "is aspartame linked to cancer". To resolve these ambiguous queries, one must search through a large range of websites and consider "which, if any, of this evidence do I find convincing?". In this work, we study how LLMs answer this question. In particular, we construct ConflictingQA, a dataset that pairs controversial queries with a series of real-world evidence documents that contain different facts (e.g., quantitative results), argument styles (e.g., appeals to authority), and answers (Yes or No). We use this dataset to perform sensitivity and counterfactual analyses to explore which text features most affect LLM predictions. Overall, we find that current models rely heavily on the relevance of a website to the query, while largely ignoring stylistic features that humans find important such as whether a text contains scientific references or is written with a neutral tone. Taken together, these results highlight the importance of RAG corpus quality (e.g., the need to filter misinformation), and possibly even a shift in how LLMs are trained to better align with human judgements.

Scientific experimentation, a cornerstone of human progress, demands rigor in reliability, methodical control, and interpretability to yield meaningful results. Despite the growing capabilities of large language models (LLMs) in automating different aspects of the scientific process, automating rigorous experimentation remains a significant challenge. To address this gap, we propose Curie, an AI agent framework designed to embed rigor into the experimentation process through three key components: an intra-agent rigor module to enhance reliability, an inter-agent rigor module to maintain methodical control, and an experiment knowledge module to enhance interpretability. To evaluate Curie, we design a novel experimental benchmark composed of 46 questions across four computer science domains, derived from influential research papers, and widely adopted open-source projects. Compared to the strongest baseline tested, we achieve a 3.4times improvement in correctly answering experimental questions.Curie is open-sourced at https://github.com/Just-Curieous/Curie.

We introduce a general, flexible, parametric survival modelling framework which encompasses key shapes of hazard function (constant, increasing, decreasing, up-then-down, down-then-up), various common survival distributions (log-logistic, Burr type XII, Weibull, Gompertz), and includes defective distributions (i.e., cure models). This generality is achieved using four basic distributional parameters: two scale-type parameters and two shape parameters. Generalising to covariate dependence, the scale-type regression components correspond to accelerated failure time (AFT) and proportional hazards (PH) models. Therefore, this general formulation unifies the most popular survival models which allows us to consider the practical value of possible modelling choices for survival data. Furthermore, in line with our proposed flexible baseline distribution, we advocate the use of multi-parameter regression in which more than one distributional parameter depends on covariates - rather than the usual convention of having a single covariate-dependent (scale) parameter. While many choices are available, we suggest introducing covariates through just one or other of the two scale parameters, which covers AFT and PH models, in combination with a `power' shape parameter, which allows for more complex non-AFT/non-PH effects, while the other shape parameter remains covariate-independent, and handles automatic selection of the baseline distribution. We explore inferential issues in simulations, both with and without a covariate, with particular focus on evidence concerning the need, or otherwise, to include both AFT and PH parameters. We illustrate the efficacy of our modelling framework by investigating differences between treatment groups using data from a lung cancer study and a melanoma study. Censoring is accommodated throughout.

Supervised machine learning approaches have been increasingly used in accelerating electronic structure prediction as surrogates of first-principle computational methods, such as density functional theory (DFT). While numerous quantum chemistry datasets focus on chemical properties and atomic forces, the ability to achieve accurate and efficient prediction of the Hamiltonian matrix is highly desired, as it is the most important and fundamental physical quantity that determines the quantum states of physical systems and chemical properties. In this work, we generate a new Quantum Hamiltonian dataset, named as QH9, to provide precise Hamiltonian matrices for 999 or 2998 molecular dynamics trajectories and 130,831 stable molecular geometries, based on the QM9 dataset. By designing benchmark tasks with various molecules, we show that current machine learning models have the capacity to predict Hamiltonian matrices for arbitrary molecules. Both the QH9 dataset and the baseline models are provided to the community through an open-source benchmark, which can be highly valuable for developing machine learning methods and accelerating molecular and materials design for scientific and technological applications. Our benchmark is publicly available at https://github.com/divelab/AIRS/tree/main/OpenDFT/QHBench.

Exposure to large language model output is rapidly increasing. How will seeing AI-generated ideas affect human ideas? We conducted an experiment (800+ participants, 40+ countries) where participants viewed creative ideas that were from ChatGPT or prior experimental participants and then brainstormed their own idea. We varied the number of AI-generated examples (none, low, or high exposure) and if the examples were labeled as 'AI' (disclosure). Our dynamic experiment design -- ideas from prior participants in an experimental condition are used as stimuli for future participants in the same experimental condition -- mimics the interdependent process of cultural creation: creative ideas are built upon prior ideas. Hence, we capture the compounding effects of having LLMs 'in the culture loop'. We find that high AI exposure (but not low AI exposure) did not affect the creativity of individual ideas but did increase the average amount and rate of change of collective idea diversity. AI made ideas different, not better. There were no main effects of disclosure. We also found that self-reported creative people were less influenced by knowing an idea was from AI, and that participants were more likely to knowingly adopt AI ideas when the task was difficult. Our findings suggest that introducing AI ideas into society may increase collective diversity but not individual creativity.

We consider the task of evaluating policies of algorithmic resource allocation through randomized controlled trials (RCTs). Such policies are tasked with optimizing the utilization of limited intervention resources, with the goal of maximizing the benefits derived. Evaluation of such allocation policies through RCTs proves difficult, notwithstanding the scale of the trial, because the individuals' outcomes are inextricably interlinked through resource constraints controlling the policy decisions. Our key contribution is to present a new estimator leveraging our proposed novel concept, that involves retrospective reshuffling of participants across experimental arms at the end of an RCT. We identify conditions under which such reassignments are permissible and can be leveraged to construct counterfactual trials, whose outcomes can be accurately ascertained, for free. We prove theoretically that such an estimator is more accurate than common estimators based on sample means -- we show that it returns an unbiased estimate and simultaneously reduces variance. We demonstrate the value of our approach through empirical experiments on synthetic, semi-synthetic as well as real case study data and show improved estimation accuracy across the board.

In causal inference, estimating heterogeneous treatment effects (HTE) is critical for identifying how different subgroups respond to interventions, with broad applications in fields such as precision medicine and personalized advertising. Although HTE estimation methods aim to improve accuracy, how to provide explicit subgroup descriptions remains unclear, hindering data interpretation and strategic intervention management. In this paper, we propose CURLS, a novel rule learning method leveraging HTE, which can effectively describe subgroups with significant treatment effects. Specifically, we frame causal rule learning as a discrete optimization problem, finely balancing treatment effect with variance and considering the rule interpretability. We design an iterative procedure based on the minorize-maximization algorithm and solve a submodular lower bound as an approximation for the original. Quantitative experiments and qualitative case studies verify that compared with state-of-the-art methods, CURLS can find subgroups where the estimated and true effects are 16.1% and 13.8% higher and the variance is 12.0% smaller, while maintaining similar or better estimation accuracy and rule interpretability. Code is available at https://osf.io/zwp2k/.

We present an end-to-end and practical randomness amplification and privatisation protocol based on Bell tests. This allows the building of device-independent random number generators which output (near-)perfectly unbiased and private numbers, even if using an uncharacterised quantum device potentially built by an adversary. Our generation rates are linear in the repetition rate of the quantum device and the classical randomness post-processing has quasi-linear complexity - making it efficient on a standard personal laptop. The statistical analysis is also tailored for real-world quantum devices. Our protocol is then showcased on several different quantum computers. Although not purposely built for the task, we show that quantum computers can run faithful Bell tests by adding minimal assumptions. In this semi-device-independent manner, our protocol generates (near-)perfectly unbiased and private random numbers on today's quantum computers.

We investigate the mathematical capabilities of ChatGPT by testing it on publicly available datasets, as well as hand-crafted ones, and measuring its performance against other models trained on a mathematical corpus, such as Minerva. We also test whether ChatGPT can be a useful assistant to professional mathematicians by emulating various use cases that come up in the daily professional activities of mathematicians (question answering, theorem searching). In contrast to formal mathematics, where large databases of formal proofs are available (e.g., the Lean Mathematical Library), current datasets of natural-language mathematics, used to benchmark language models, only cover elementary mathematics. We address this issue by introducing a new dataset: GHOSTS. It is the first natural-language dataset made and curated by working researchers in mathematics that (1) aims to cover graduate-level mathematics and (2) provides a holistic overview of the mathematical capabilities of language models. We benchmark ChatGPT on GHOSTS and evaluate performance against fine-grained criteria. We make this new dataset publicly available to assist a community-driven comparison of ChatGPT with (future) large language models in terms of advanced mathematical comprehension. We conclude that contrary to many positive reports in the media (a potential case of selection bias), ChatGPT's mathematical abilities are significantly below those of an average mathematics graduate student. Our results show that ChatGPT often understands the question but fails to provide correct solutions. Hence, if your goal is to use it to pass a university exam, you would be better off copying from your average peer!

We present BEHAVIOR-1K, a comprehensive simulation benchmark for human-centered robotics. BEHAVIOR-1K includes two components, guided and motivated by the results of an extensive survey on "what do you want robots to do for you?". The first is the definition of 1,000 everyday activities, grounded in 50 scenes (houses, gardens, restaurants, offices, etc.) with more than 9,000 objects annotated with rich physical and semantic properties. The second is OMNIGIBSON, a novel simulation environment that supports these activities via realistic physics simulation and rendering of rigid bodies, deformable bodies, and liquids. Our experiments indicate that the activities in BEHAVIOR-1K are long-horizon and dependent on complex manipulation skills, both of which remain a challenge for even state-of-the-art robot learning solutions. To calibrate the simulation-to-reality gap of BEHAVIOR-1K, we provide an initial study on transferring solutions learned with a mobile manipulator in a simulated apartment to its real-world counterpart. We hope that BEHAVIOR-1K's human-grounded nature, diversity, and realism make it valuable for embodied AI and robot learning research. Project website: https://behavior.stanford.edu.

Combined electric power system and High-Altitude Electromagnetic Pulse (HEMP) models are being developed to determine the effect of a HEMP on the US power grid. The work relies primarily on deterministic methods; however, it is computationally untenable to evaluate the E1 HEMP response of large numbers of grid components distributed across a large interconnection. Further, the deterministic assessment of these components' failures are largely unachievable. E1 HEMP laboratory testing of the components is accomplished, but is expensive, leaving few data points to construct failure models of grid components exposed to E1 HEMP. The use of Bayesian priors, developed using the subject matter expertise, combined with the minimal test data in a Bayesian inference process, provides the basis for the development of more robust and cost-effective statistical component failure models. These can be used with minimal computational burden in a simulation environment such as sampling of Cumulative Distribution Functions (CDFs).

We propose MMLU-SR, a novel dataset designed to measure the true comprehension abilities of Large Language Models (LLMs) by challenging their performance in question-answering tasks with modified terms. We reasoned that an agent that ``truly'' understands a concept can still evaluate it when key terms are replaced by suitably defined alternate terms, and sought to differentiate such comprehension from mere text replacement. In our study, we modified standardized test questions by replacing a key term with a dummy word along with its definition. The key term could be in the context of questions, answers, or both questions and answers. Notwithstanding the high scores achieved by recent popular LLMs on the MMLU leaderboard, we found a substantial reduction in model performance after such replacement, suggesting poor comprehension. This new benchmark provides a rigorous benchmark for testing true model comprehension, and poses a challenge to the broader scientific community.

In this report, we pose the following question: Who is the most intelligent AI model to date, as measured by the OlympicArena (an Olympic-level, multi-discipline, multi-modal benchmark for superintelligent AI)? We specifically focus on the most recently released models: Claude-3.5-Sonnet, Gemini-1.5-Pro, and GPT-4o. For the first time, we propose using an Olympic medal Table approach to rank AI models based on their comprehensive performance across various disciplines. Empirical results reveal: (1) Claude-3.5-Sonnet shows highly competitive overall performance over GPT-4o, even surpassing GPT-4o on a few subjects (i.e., Physics, Chemistry, and Biology). (2) Gemini-1.5-Pro and GPT-4V are ranked consecutively just behind GPT-4o and Claude-3.5-Sonnet, but with a clear performance gap between them. (3) The performance of AI models from the open-source community significantly lags behind these proprietary models. (4) The performance of these models on this benchmark has been less than satisfactory, indicating that we still have a long way to go before achieving superintelligence. We remain committed to continuously tracking and evaluating the performance of the latest powerful models on this benchmark (available at https://github.com/GAIR-NLP/OlympicArena).

Research in mechanistic interpretability seeks to explain behaviors of machine learning models in terms of their internal components. However, most previous work either focuses on simple behaviors in small models, or describes complicated behaviors in larger models with broad strokes. In this work, we bridge this gap by presenting an explanation for how GPT-2 small performs a natural language task called indirect object identification (IOI). Our explanation encompasses 26 attention heads grouped into 7 main classes, which we discovered using a combination of interpretability approaches relying on causal interventions. To our knowledge, this investigation is the largest end-to-end attempt at reverse-engineering a natural behavior "in the wild" in a language model. We evaluate the reliability of our explanation using three quantitative criteria--faithfulness, completeness and minimality. Though these criteria support our explanation, they also point to remaining gaps in our understanding. Our work provides evidence that a mechanistic understanding of large ML models is feasible, opening opportunities to scale our understanding to both larger models and more complex tasks.

The concentration of radon in the air has been measured in the 700 m-deep Yangyang underground laboratory between October 2004 and May 2022. The average concentrations in two experimental areas, called A6 and A5, were measured to be 53.4pm0.2 Bq/m3 and 33.5pm0.1 Bq/m3, respectively. The lower value in the A5 area reflects the presence of better temperature control and ventilation. The radon concentrations sampled within the two A5 experimental rooms' air are found to be correlated to the local surface temperature outside of the rooms, with correlation coefficients r = 0.22 and r = 0.70. Therefore, the radon concentrations display a seasonal variation, because the local temperature driven by the overground season influences air ventilation in the experimental areas. A fit on the annual residual concentrations finds that the amplitude occurs each year on August, 31pm6 days.

The rapid advancement of Large Language Models (LLMs) and Large Multimodal Models (LMMs) has heightened the demand for AI-based scientific assistants capable of understanding scientific articles and figures. Despite progress, there remains a significant gap in evaluating models' comprehension of professional, graduate-level, and even PhD-level scientific content. Current datasets and benchmarks primarily focus on relatively simple scientific tasks and figures, lacking comprehensive assessments across diverse advanced scientific disciplines. To bridge this gap, we collected a multimodal, multidisciplinary dataset from open-access scientific articles published in Nature Communications journals. This dataset spans 72 scientific disciplines, ensuring both diversity and quality. We created benchmarks with various tasks and settings to comprehensively evaluate LMMs' capabilities in understanding scientific figures and content. Our evaluation revealed that these tasks are highly challenging: many open-source models struggled significantly, and even GPT-4V and GPT-4o faced difficulties. We also explored using our dataset as training resources by constructing visual instruction-following data, enabling the 7B LLaVA model to achieve performance comparable to GPT-4V/o on our benchmark. Additionally, we investigated the use of our interleaved article texts and figure images for pre-training LMMs, resulting in improvements on the material generation task. The source dataset, including articles, figures, constructed benchmarks, and visual instruction-following data, is open-sourced.

In this paper, we have studied the performance and role of local optimizers in quantum variational circuits. We studied the performance of the two most popular optimizers and compared their results with some popular classical machine learning algorithms. The classical algorithms we used in our study are support vector machine (SVM), gradient boosting (GB), and random forest (RF). These were compared with a variational quantum classifier (VQC) using two sets of local optimizers viz AQGD and COBYLA. For experimenting with VQC, IBM Quantum Experience and IBM Qiskit was used while for classical machine learning models, sci-kit learn was used. The results show that machine learning on noisy immediate scale quantum machines can produce comparable results as on classical machines. For our experiments, we have used a popular restaurant sentiment analysis dataset. The extracted features from this dataset and then after applying PCA reduced the feature set into 5 features. Quantum ML models were trained using 100 epochs and 150 epochs on using EfficientSU2 variational circuit. Overall, four Quantum ML models were trained and three Classical ML models were trained. The performance of the trained models was evaluated using standard evaluation measures viz, Accuracy, Precision, Recall, F-Score. In all the cases AQGD optimizer-based model with 100 Epochs performed better than all other models. It produced an accuracy of 77% and an F-Score of 0.785 which were highest across all the trained models.

Predictions made by deep learning models are prone to data perturbations, adversarial attacks, and out-of-distribution inputs. To build a trusted AI system, it is therefore critical to accurately quantify the prediction uncertainties. While current efforts focus on improving uncertainty quantification accuracy and efficiency, there is a need to identify uncertainty sources and take actions to mitigate their effects on predictions. Therefore, we propose to develop explainable and actionable Bayesian deep learning methods to not only perform accurate uncertainty quantification but also explain the uncertainties, identify their sources, and propose strategies to mitigate the uncertainty impacts. Specifically, we introduce a gradient-based uncertainty attribution method to identify the most problematic regions of the input that contribute to the prediction uncertainty. Compared to existing methods, the proposed UA-Backprop has competitive accuracy, relaxed assumptions, and high efficiency. Moreover, we propose an uncertainty mitigation strategy that leverages the attribution results as attention to further improve the model performance. Both qualitative and quantitative evaluations are conducted to demonstrate the effectiveness of our proposed methods.

Indirect experiments provide a valuable framework for estimating treatment effects in situations where conducting randomized control trials (RCTs) is impractical or unethical. Unlike RCTs, indirect experiments estimate treatment effects by leveraging (conditional) instrumental variables, enabling estimation through encouragement and recommendation rather than strict treatment assignment. However, the sample efficiency of such estimators depends not only on the inherent variability in outcomes but also on the varying compliance levels of users with the instrumental variables and the choice of estimator being used, especially when dealing with numerous instrumental variables. While adaptive experiment design has a rich literature for direct experiments, in this paper we take the initial steps towards enhancing sample efficiency for indirect experiments by adaptively designing a data collection policy over instrumental variables. Our main contribution is a practical computational procedure that utilizes influence functions to search for an optimal data collection policy, minimizing the mean-squared error of the desired (non-linear) estimator. Through experiments conducted in various domains inspired by real-world applications, we showcase how our method can significantly improve the sample efficiency of indirect experiments.

Collections of probability distributions arise in a variety of applications ranging from user activity pattern analysis to brain connectomics. In practice these distributions can be defined over diverse domain types including finite intervals, circles, cylinders, spheres, other manifolds, and graphs. This paper introduces an approach for detecting differences between two collections of distributions over such general domains. To this end, we propose the intrinsic slicing construction that yields a novel class of Wasserstein distances on manifolds and graphs. These distances are Hilbert embeddable, allowing us to reduce the distribution collection comparison problem to a more familiar mean testing problem in a Hilbert space. We provide two testing procedures one based on resampling and another on combining p-values from coordinate-wise tests. Our experiments in various synthetic and real data settings show that the resulting tests are powerful and the p-values are well-calibrated.

We present an improvement in the ability to meaningfully track features in high speed videos of Caribbean steelpan drums illuminated by Electronic Speckle Pattern Interferometry (ESPI). This is achieved through the use of up-to-date computer vision libraries for object detection and image segmentation as well as a significant effort toward cleaning the dataset previously used to train systems for this application. Besides improvements on previous metric scores by 10% or more, noteworthy in this project are the introduction of a segmentation-regression map for the entire drum surface yielding interference fringe counts comparable to those obtained via object detection, as well as the accelerated workflow for coordinating the data-cleaning-and-model-training feedback loop for rapid iteration allowing this project to be conducted on a timescale of only 18 days.

We test the robustness of debate as a method of scalable oversight by training models to debate with data generated via self-play. In a long-context reading comprehension task, we find that language model based evaluators answer questions more accurately when judging models optimized to win debates. By contrast, we find no such relationship for consultancy models trained to persuade a judge without an opposing debater present. In quantitative and qualitative comparisons between our debate models and novel consultancy baselines, we find evidence that debate training encourages stronger and more informative arguments, showing promise that it can help provide high-quality supervision for tasks that are difficult to directly evaluate.

Generalized quantifiers (e.g., few, most) are used to indicate the proportions predicates are satisfied (for example, some apples are red). One way to interpret quantifier semantics is to explicitly bind these satisfactions with percentage scopes (e.g., 30%-40% of apples are red). This approach can be helpful for tasks like logic formalization and surface-form quantitative reasoning (Gordon and Schubert, 2010; Roy et al., 2015). However, it remains unclear if recent foundation models possess this ability, as they lack direct training signals. To explore this, we introduce QuRe, a crowd-sourced dataset of human-annotated generalized quantifiers in Wikipedia sentences featuring percentage-equipped predicates. We explore quantifier comprehension in language models using PRESQUE, a framework that combines natural language inference and the Rational Speech Acts framework. Experimental results on the HVD dataset and QuRe illustrate that PRESQUE, employing pragmatic reasoning, performs 20% better than a literal reasoning baseline when predicting quantifier percentage scopes, with no additional training required.

Catalyst discovery and optimization is key to solving many societal and energy challenges including solar fuels synthesis, long-term energy storage, and renewable fertilizer production. Despite considerable effort by the catalysis community to apply machine learning models to the computational catalyst discovery process, it remains an open challenge to build models that can generalize across both elemental compositions of surfaces and adsorbate identity/configurations, perhaps because datasets have been smaller in catalysis than related fields. To address this we developed the OC20 dataset, consisting of 1,281,040 Density Functional Theory (DFT) relaxations (~264,890,000 single point evaluations) across a wide swath of materials, surfaces, and adsorbates (nitrogen, carbon, and oxygen chemistries). We supplemented this dataset with randomly perturbed structures, short timescale molecular dynamics, and electronic structure analyses. The dataset comprises three central tasks indicative of day-to-day catalyst modeling and comes with pre-defined train/validation/test splits to facilitate direct comparisons with future model development efforts. We applied three state-of-the-art graph neural network models (CGCNN, SchNet, Dimenet++) to each of these tasks as baseline demonstrations for the community to build on. In almost every task, no upper limit on model size was identified, suggesting that even larger models are likely to improve on initial results. The dataset and baseline models are both provided as open resources, as well as a public leader board to encourage community contributions to solve these important tasks.

We describe a new detector, called NuLat, to study electron anti-neutrinos a few meters from a nuclear reactor, and search for anomalous neutrino oscillations. Such oscillations could be caused by sterile neutrinos, and might explain the "Reactor Antineutrino Anomaly". NuLat, is made possible by a natural synergy between the miniTimeCube and mini-LENS programs described in this paper. It features a "Raghavan Optical Lattice" (ROL) consisting of 3375 boron or ^6Li loaded plastic scintillator cubical cells 6.3\,cm (2.500") on a side. Cell boundaries have a 0.127\,mm (0.005") air gap, resulting in total internal reflection guiding most of the light down the 3 cardinal directions. The ROL detector technology for NuLat gives excellent spatial and energy resolution and allows for in-depth event topology studies. These features allow us to discern inverse beta decay (IBD) signals and the putative oscillation pattern, even in the presence of other backgrounds. We discuss here test venues, efficiency, sensitivity and project status.

Rigorous and reproducible evaluation is critical for assessing the state of the art and for guiding scientific advances in Artificial Intelligence. Evaluation is challenging in practice due to several reasons, including benchmark saturation, lack of transparency in methods used for measurement, development challenges in extracting measurements for generative tasks, and, more generally, the extensive number of capabilities required for a well-rounded comparison across models. We make three contributions to alleviate the above challenges. First, we present Eureka, an open-source framework for standardizing evaluations of large foundation models beyond single-score reporting and rankings. Second, we introduce Eureka-Bench as an extensible collection of benchmarks testing capabilities that (i) are still challenging for state-of-the-art models and (ii) represent fundamental but overlooked language and multimodal capabilities. The inherent space for improvement in non-saturated benchmarks enables us to discover meaningful differences between models at a capability level. Third, using Eureka, we conduct an analysis of 12 state-of-the-art models, providing in-depth insights into failure understanding and model comparison, which can be leveraged to plan targeted improvements. In contrast to recent trends in reports and leaderboards showing absolute rankings and claims for one model or another to be the best, our analysis shows that there is no such best model. Different models have different strengths, but there are models that appear more often than others as best performers for some capabilities. Despite the recent improvements, current models still struggle with several fundamental capabilities including detailed image understanding, benefiting from multimodal input when available rather than fully relying on language, factuality and grounding for information retrieval, and over refusals.