Daily Papers

We introduce TabRepo, a new dataset of tabular model evaluations and predictions. TabRepo contains the predictions and metrics of 1310 models evaluated on 200 classification and regression datasets. We illustrate the benefit of our dataset in multiple ways. First, we show that it allows to perform analysis such as comparing Hyperparameter Optimization against current AutoML systems while also considering ensembling at marginal cost by using precomputed model predictions. Second, we show that our dataset can be readily leveraged to perform transfer-learning. In particular, we show that applying standard transfer-learning techniques allows to outperform current state-of-the-art tabular systems in accuracy, runtime and latency.

Prior-data fitted networks (PFNs) were recently proposed as a new paradigm for machine learning. Instead of training the network to an observed training set, a fixed model is pre-trained offline on small, simulated training sets from a variety of tasks. The pre-trained model is then used to infer class probabilities in-context on fresh training sets with arbitrary size and distribution. Empirically, PFNs achieve state-of-the-art performance on tasks with similar size to the ones used in pre-training. Surprisingly, their accuracy further improves when passed larger data sets during inference. This article establishes a theoretical foundation for PFNs and illuminates the statistical mechanisms governing their behavior. While PFNs are motivated by Bayesian ideas, a purely frequentistic interpretation of PFNs as pre-tuned, but untrained predictors explains their behavior. A predictor's variance vanishes if its sensitivity to individual training samples does and the bias vanishes only if it is appropriately localized around the test feature. The transformer architecture used in current PFN implementations ensures only the former. These findings shall prove useful for designing architectures with favorable empirical behavior.

Pre-trained foundation models (FMs) have shown exceptional performance in univariate time series forecasting tasks. However, several practical challenges persist, including managing intricate dependencies among features and quantifying uncertainty in predictions. This study aims to tackle these critical limitations by introducing adapters; feature-space transformations that facilitate the effective use of pre-trained univariate time series FMs for multivariate tasks. Adapters operate by projecting multivariate inputs into a suitable latent space and applying the FM independently to each dimension. Inspired by the literature on representation learning and partially stochastic Bayesian neural networks, we present a range of adapters and optimization/inference strategies. Experiments conducted on both synthetic and real-world datasets confirm the efficacy of adapters, demonstrating substantial enhancements in forecasting accuracy and uncertainty quantification compared to baseline methods. Our framework, AdaPTS, positions adapters as a modular, scalable, and effective solution for leveraging time series FMs in multivariate contexts, thereby promoting their wider adoption in real-world applications. We release the code at https://github.com/abenechehab/AdaPTS.

Triggered by the realization that AI emulators can rival the performance of traditional numerical weather prediction models running on HPC systems, there is now an increasing number of large AI models that address use cases such as forecasting, downscaling, or nowcasting. While the parallel developments in the AI literature focus on foundation models -- models that can be effectively tuned to address multiple, different use cases -- the developments on the weather and climate side largely focus on single-use cases with particular emphasis on mid-range forecasting. We close this gap by introducing Prithvi WxC, a 2.3 billion parameter foundation model developed using 160 variables from the Modern-Era Retrospective Analysis for Research and Applications, Version 2 (MERRA-2). Prithvi WxC employs an encoder-decoder-based architecture, incorporating concepts from various recent transformer models to effectively capture both regional and global dependencies in the input data. The model has been designed to accommodate large token counts to model weather phenomena in different topologies at fine resolutions. Furthermore, it is trained with a mixed objective that combines the paradigms of masked reconstruction with forecasting. We test the model on a set of challenging downstream tasks namely: Autoregressive rollout forecasting, Downscaling, Gravity wave flux parameterization, and Extreme events estimation. The pretrained model with 2.3 billion parameters, along with the associated fine-tuning workflows, has been publicly released as an open-source contribution via Hugging Face.

Large pre-trained models for zero/few-shot learning excel in language and vision domains but encounter challenges in multivariate time series (TS) due to the diverse nature and scarcity of publicly available pre-training data. Consequently, there has been a recent surge in utilizing pre-trained large language models (LLMs) with token adaptations for TS forecasting. These approaches employ cross-domain transfer learning and surprisingly yield impressive results. However, these models are typically very slow and large (~billion parameters) and do not consider cross-channel correlations. To address this, we present Tiny Time Mixers (TTM), a significantly small model based on the lightweight TSMixer architecture. TTM marks the first success in developing fast and tiny general pre-trained models (<1M parameters), exclusively trained on public TS datasets, with effective transfer learning capabilities for forecasting. To tackle the complexity of pre-training on multiple datasets with varied temporal resolutions, we introduce several novel enhancements such as adaptive patching, dataset augmentation via downsampling, and resolution prefix tuning. Moreover, we employ a multi-level modeling strategy to effectively model channel correlations and infuse exogenous signals during fine-tuning, a crucial capability lacking in existing benchmarks. TTM shows significant accuracy gains (12-38\%) over popular benchmarks in few/zero-shot forecasting. It also drastically reduces the compute needs as compared to LLM-TS methods, with a 14X cut in learnable parameters, 106X less total parameters, and substantial reductions in fine-tuning (65X) and inference time (54X). In fact, TTM's zero-shot often surpasses the few-shot results in many popular benchmarks, highlighting the efficacy of our approach. Code and pre-trained models will be open-sourced.

We present a conceptual framework, datamodeling, for analyzing the behavior of a model class in terms of the training data. For any fixed "target" example x, training set S, and learning algorithm, a datamodel is a parameterized function 2^S to R that for any subset of S' subset S -- using only information about which examples of S are contained in S' -- predicts the outcome of training a model on S' and evaluating on x. Despite the potential complexity of the underlying process being approximated (e.g., end-to-end training and evaluation of deep neural networks), we show that even simple linear datamodels can successfully predict model outputs. We then demonstrate that datamodels give rise to a variety of applications, such as: accurately predicting the effect of dataset counterfactuals; identifying brittle predictions; finding semantically similar examples; quantifying train-test leakage; and embedding data into a well-behaved and feature-rich representation space. Data for this paper (including pre-computed datamodels as well as raw predictions from four million trained deep neural networks) is available at https://github.com/MadryLab/datamodels-data .

Pretraining a neural network on a large dataset is becoming a cornerstone in machine learning that is within the reach of only a few communities with large-resources. We aim at an ambitious goal of democratizing pretraining. Towards that goal, we train and release a single neural network that can predict high quality ImageNet parameters of other neural networks. By using predicted parameters for initialization we are able to boost training of diverse ImageNet models available in PyTorch. When transferred to other datasets, models initialized with predicted parameters also converge faster and reach competitive final performance.

Deep learning for time series forecasting has seen significant advancements over the past decades. However, despite the success of large-scale pre-training in language and vision domains, pre-trained time series models remain limited in scale and operate at a high cost, hindering the development of larger capable forecasting models in real-world applications. In response, we introduce Time-MoE, a scalable and unified architecture designed to pre-train larger, more capable forecasting foundation models while reducing inference costs. By leveraging a sparse mixture-of-experts (MoE) design, Time-MoE enhances computational efficiency by activating only a subset of networks for each prediction, reducing computational load while maintaining high model capacity. This allows Time-MoE to scale effectively without a corresponding increase in inference costs. Time-MoE comprises a family of decoder-only transformer models that operate in an auto-regressive manner and support flexible forecasting horizons with varying input context lengths. We pre-trained these models on our newly introduced large-scale data Time-300B, which spans over 9 domains and encompassing over 300 billion time points. For the first time, we scaled a time series foundation model up to 2.4 billion parameters, achieving significantly improved forecasting precision. Our results validate the applicability of scaling laws for training tokens and model size in the context of time series forecasting. Compared to dense models with the same number of activated parameters or equivalent computation budgets, our models consistently outperform them by large margin. These advancements position Time-MoE as a state-of-the-art solution for tackling real-world time series forecasting challenges with superior capability, efficiency, and flexibility.

Pre-training has been investigated to improve the efficiency and performance of training neural operators in data-scarce settings. However, it is largely in its infancy due to the inherent complexity and diversity, such as long trajectories, multiple scales and varying dimensions of partial differential equations (PDEs) data. In this paper, we present a new auto-regressive denoising pre-training strategy, which allows for more stable and efficient pre-training on PDE data and generalizes to various downstream tasks. Moreover, by designing a flexible and scalable model architecture based on Fourier attention, we can easily scale up the model for large-scale pre-training. We train our PDE foundation model with up to 0.5B parameters on 10+ PDE datasets with more than 100k trajectories. Extensive experiments show that we achieve SOTA on these benchmarks and validate the strong generalizability of our model to significantly enhance performance on diverse downstream PDE tasks like 3D data. Code is available at https://github.com/thu-ml/DPOT.

Pre-training has been a popular learning paradigm in deep learning era, especially in annotation-insufficient scenario. Better ImageNet pre-trained models have been demonstrated, from the perspective of architecture, by previous research to have better transferability to downstream tasks. However, in this paper, we found that during the same pre-training process, models at middle epochs, which is inadequately pre-trained, can outperform fully trained models when used as feature extractors (FE), while the fine-tuning (FT) performance still grows with the source performance. This reveals that there is not a solid positive correlation between top-1 accuracy on ImageNet and the transferring result on target data. Based on the contradictory phenomenon between FE and FT that better feature extractor fails to be fine-tuned better accordingly, we conduct comprehensive analyses on features before softmax layer to provide insightful explanations. Our discoveries suggest that, during pre-training, models tend to first learn spectral components corresponding to large singular values and the residual components contribute more when fine-tuning.

Foundation models have been transformational in machine learning fields such as natural language processing and computer vision. Similar success in atomic property prediction has been limited due to the challenges of training effective models across multiple chemical domains. To address this, we introduce Joint Multi-domain Pre-training (JMP), a supervised pre-training strategy that simultaneously trains on multiple datasets from different chemical domains, treating each dataset as a unique pre-training task within a multi-task framework. Our combined training dataset consists of sim120M systems from OC20, OC22, ANI-1x, and Transition-1x. We evaluate performance and generalization by fine-tuning over a diverse set of downstream tasks and datasets including: QM9, rMD17, MatBench, QMOF, SPICE, and MD22. JMP demonstrates an average improvement of 59% over training from scratch, and matches or sets state-of-the-art on 34 out of 40 tasks. Our work highlights the potential of pre-training strategies that utilize diverse data to advance property prediction across chemical domains, especially for low-data tasks.

Significant progress in the development of highly adaptable and reusable Artificial Intelligence (AI) models is expected to have a significant impact on Earth science and remote sensing. Foundation models are pre-trained on large unlabeled datasets through self-supervision, and then fine-tuned for various downstream tasks with small labeled datasets. This paper introduces a first-of-a-kind framework for the efficient pre-training and fine-tuning of foundational models on extensive geospatial data. We have utilized this framework to create Prithvi, a transformer-based geospatial foundational model pre-trained on more than 1TB of multispectral satellite imagery from the Harmonized Landsat-Sentinel 2 (HLS) dataset. Our study demonstrates the efficacy of our framework in successfully fine-tuning Prithvi to a range of Earth observation tasks that have not been tackled by previous work on foundation models involving multi-temporal cloud gap imputation, flood mapping, wildfire scar segmentation, and multi-temporal crop segmentation. Our experiments show that the pre-trained model accelerates the fine-tuning process compared to leveraging randomly initialized weights. In addition, pre-trained Prithvi compares well against the state-of-the-art, e.g., outperforming a conditional GAN model in multi-temporal cloud imputation by up to 5pp (or 5.7%) in the structural similarity index. Finally, due to the limited availability of labeled data in the field of Earth observation, we gradually reduce the quantity of available labeled data for refining the model to evaluate data efficiency and demonstrate that data can be decreased significantly without affecting the model's accuracy. The pre-trained 100 million parameter model and corresponding fine-tuning workflows have been released publicly as open source contributions to the global Earth sciences community through Hugging Face.

In this paper, we introduce PredBench, a benchmark tailored for the holistic evaluation of spatio-temporal prediction networks. Despite significant progress in this field, there remains a lack of a standardized framework for a detailed and comparative analysis of various prediction network architectures. PredBench addresses this gap by conducting large-scale experiments, upholding standardized and appropriate experimental settings, and implementing multi-dimensional evaluations. This benchmark integrates 12 widely adopted methods with 15 diverse datasets across multiple application domains, offering extensive evaluation of contemporary spatio-temporal prediction networks. Through meticulous calibration of prediction settings across various applications, PredBench ensures evaluations relevant to their intended use and enables fair comparisons. Moreover, its multi-dimensional evaluation framework broadens the analysis with a comprehensive set of metrics, providing deep insights into the capabilities of models. The findings from our research offer strategic directions for future developments in the field. Our codebase is available at https://github.com/OpenEarthLab/PredBench.

Recent efforts have been dedicated to enhancing time series forecasting accuracy by introducing advanced network architectures and self-supervised pretraining strategies. Nevertheless, existing approaches still exhibit two critical drawbacks. Firstly, these methods often rely on a single dataset for training, limiting the model's generalizability due to the restricted scale of the training data. Secondly, the one-step generation schema is widely followed, which necessitates a customized forecasting head and overlooks the temporal dependencies in the output series, and also leads to increased training costs under different horizon length settings. To address these issues, we propose a novel generative pretrained hierarchical transformer architecture for forecasting, named GPHT. There are two aspects of key designs in GPHT. On the one hand, we advocate for constructing a mixed dataset for pretraining our model, comprising various datasets from diverse data scenarios. This approach significantly expands the scale of training data, allowing our model to uncover commonalities in time series data and facilitating improved transfer to specific datasets. On the other hand, GPHT employs an auto-regressive forecasting approach under the channel-independent assumption, effectively modeling temporal dependencies in the output series. Importantly, no customized forecasting head is required, enabling a single model to forecast at arbitrary horizon settings. We conduct sufficient experiments on eight datasets with mainstream self-supervised pretraining models and supervised models. The results demonstrated that GPHT surpasses the baseline models across various fine-tuning and zero/few-shot learning settings in the traditional long-term forecasting task, providing support for verifying the feasibility of pretrained time series large models.

While large pre-trained models have enabled impressive results on a variety of downstream tasks, the largest existing models still make errors, and even accurate predictions may become outdated over time. Because detecting all such failures at training time is impossible, enabling both developers and end users of such models to correct inaccurate outputs while leaving the model otherwise intact is desirable. However, the distributed, black-box nature of the representations learned by large neural networks makes producing such targeted edits difficult. If presented with only a single problematic input and new desired output, fine-tuning approaches tend to overfit; other editing algorithms are either computationally infeasible or simply ineffective when applied to very large models. To enable easy post-hoc editing at scale, we propose Model Editor Networks using Gradient Decomposition (MEND), a collection of small auxiliary editing networks that use a single desired input-output pair to make fast, local edits to a pre-trained model's behavior. MEND learns to transform the gradient obtained by standard fine-tuning, using a low-rank decomposition of the gradient to make the parameterization of this transformation tractable. MEND can be trained on a single GPU in less than a day even for 10 billion+ parameter models; once trained MEND enables rapid application of new edits to the pre-trained model. Our experiments with T5, GPT, BERT, and BART models show that MEND is the only approach to model editing that effectively edits the behavior of models with more than 10 billion parameters. Code and data available at https://sites.google.com/view/mend-editing.

While score-based generative models are the model of choice across diverse domains, there are limited tools available for controlling inference-time behavior in a principled manner, e.g. for composing multiple pretrained models. Existing classifier-free guidance methods use a simple heuristic to mix conditional and unconditional scores to approximately sample from conditional distributions. However, such methods do not approximate the intermediate distributions, necessitating additional 'corrector' steps. In this work, we provide an efficient and principled method for sampling from a sequence of annealed, geometric-averaged, or product distributions derived from pretrained score-based models. We derive a weighted simulation scheme which we call Feynman-Kac Correctors (FKCs) based on the celebrated Feynman-Kac formula by carefully accounting for terms in the appropriate partial differential equations (PDEs). To simulate these PDEs, we propose Sequential Monte Carlo (SMC) resampling algorithms that leverage inference-time scaling to improve sampling quality. We empirically demonstrate the utility of our methods by proposing amortized sampling via inference-time temperature annealing, improving multi-objective molecule generation using pretrained models, and improving classifier-free guidance for text-to-image generation. Our code is available at https://github.com/martaskrt/fkc-diffusion.

In this work we propose for the first time a transformer-based framework for unsupervised representation learning of multivariate time series. Pre-trained models can be potentially used for downstream tasks such as regression and classification, forecasting and missing value imputation. By evaluating our models on several benchmark datasets for multivariate time series regression and classification, we show that not only does our modeling approach represent the most successful method employing unsupervised learning of multivariate time series presented to date, but also that it exceeds the current state-of-the-art performance of supervised methods; it does so even when the number of training samples is very limited, while offering computational efficiency. Finally, we demonstrate that unsupervised pre-training of our transformer models offers a substantial performance benefit over fully supervised learning, even without leveraging additional unlabeled data, i.e., by reusing the same data samples through the unsupervised objective.

Unsupervised pretraining, which learns a useful representation using a large amount of unlabeled data to facilitate the learning of downstream tasks, is a critical component of modern large-scale machine learning systems. Despite its tremendous empirical success, the rigorous theoretical understanding of why unsupervised pretraining generally helps remains rather limited -- most existing results are restricted to particular methods or approaches for unsupervised pretraining with specialized structural assumptions. This paper studies a generic framework, where the unsupervised representation learning task is specified by an abstract class of latent variable models Phi and the downstream task is specified by a class of prediction functions Psi. We consider a natural approach of using Maximum Likelihood Estimation (MLE) for unsupervised pretraining and Empirical Risk Minimization (ERM) for learning downstream tasks. We prove that, under a mild ''informative'' condition, our algorithm achieves an excess risk of mathcal{O}(mathcal{C_Phi/m} + mathcal{C_Psi/n}) for downstream tasks, where C_Phi, C_Psi are complexity measures of function classes Phi, Psi, and m, n are the number of unlabeled and labeled data respectively. Comparing to the baseline of mathcal{O}(mathcal{C_{Phi circ Psi}/n}) achieved by performing supervised learning using only the labeled data, our result rigorously shows the benefit of unsupervised pretraining when m gg n and C_{Phicirc Psi} > C_Psi. This paper further shows that our generic framework covers a wide range of approaches for unsupervised pretraining, including factor models, Gaussian mixture models, and contrastive learning.

The pre-training phase of language models often begins with randomly initialized parameters. With the current trends in scaling models, training their large number of parameters can be extremely slow and costly. In contrast, small language models are less expensive to train, but they often cannot achieve the accuracy of large models. In this paper, we explore an intriguing idea to connect these two different regimes: Can we develop a method to initialize large language models using smaller pre-trained models? Will such initialization bring any benefits in terms of training time and final accuracy? In this paper, we introduce HyperCloning, a method that can expand the parameters of a pre-trained language model to those of a larger model with increased hidden dimensions. Our method ensures that the larger model retains the functionality of the smaller model. As a result, the larger model already inherits the predictive power and accuracy of the smaller model before the training starts. We demonstrate that training such an initialized model results in significant savings in terms of GPU hours required for pre-training large language models.

Learning curve extrapolation aims to predict model performance in later epochs of training, based on the performance in earlier epochs. In this work, we argue that, while the inherent uncertainty in the extrapolation of learning curves warrants a Bayesian approach, existing methods are (i) overly restrictive, and/or (ii) computationally expensive. We describe the first application of prior-data fitted neural networks (PFNs) in this context. A PFN is a transformer, pre-trained on data generated from a prior, to perform approximate Bayesian inference in a single forward pass. We propose LC-PFN, a PFN trained to extrapolate 10 million artificial right-censored learning curves generated from a parametric prior proposed in prior art using MCMC. We demonstrate that LC-PFN can approximate the posterior predictive distribution more accurately than MCMC, while being over 10 000 times faster. We also show that the same LC-PFN achieves competitive performance extrapolating a total of 20 000 real learning curves from four learning curve benchmarks (LCBench, NAS-Bench-201, Taskset, and PD1) that stem from training a wide range of model architectures (MLPs, CNNs, RNNs, and Transformers) on 53 different datasets with varying input modalities (tabular, image, text, and protein data). Finally, we investigate its potential in the context of model selection and find that a simple LC-PFN based predictive early stopping criterion obtains 2 - 6x speed-ups on 45 of these datasets, at virtually no overhead.

We propose PROSE-FD, a zero-shot multimodal PDE foundational model for simultaneous prediction of heterogeneous two-dimensional physical systems related to distinct fluid dynamics settings. These systems include shallow water equations and the Navier-Stokes equations with incompressible and compressible flow, regular and complex geometries, and different buoyancy settings. This work presents a new transformer-based multi-operator learning approach that fuses symbolic information to perform operator-based data prediction, i.e. non-autoregressive. By incorporating multiple modalities in the inputs, the PDE foundation model builds in a pathway for including mathematical descriptions of the physical behavior. We pre-train our foundation model on 6 parametric families of equations collected from 13 datasets, including over 60K trajectories. Our model outperforms popular operator learning, computer vision, and multi-physics models, in benchmark forward prediction tasks. We test our architecture choices with ablation studies.

Modern techniques for physical simulations rely on numerical schemes and mesh-refinement methods to address trade-offs between precision and complexity, but these handcrafted solutions are tedious and require high computational power. Data-driven methods based on large-scale machine learning promise high adaptivity by integrating long-range dependencies more directly and efficiently. In this work, we focus on fluid dynamics and address the shortcomings of a large part of the literature, which are based on fixed support for computations and predictions in the form of regular or irregular grids. We propose a novel setup to perform predictions in a continuous spatial and temporal domain while being trained on sparse observations. We formulate the task as a double observation problem and propose a solution with two interlinked dynamical systems defined on, respectively, the sparse positions and the continuous domain, which allows to forecast and interpolate a solution from the initial condition. Our practical implementation involves recurrent GNNs and a spatio-temporal attention observer capable of interpolating the solution at arbitrary locations. Our model not only generalizes to new initial conditions (as standard auto-regressive models do) but also performs evaluation at arbitrary space and time locations. We evaluate on three standard datasets in fluid dynamics and compare to strong baselines, which are outperformed both in classical settings and in the extended new task requiring continuous predictions.

Pre-trained models have become the preferred backbone due to the expansion of model parameters, with techniques like Parameter-Efficient Fine-Tuning (PEFTs) typically fixing the parameters of these models. However, pre-trained models may not always be optimal, especially when there are discrepancies between training tasks and target tasks, potentially resulting in negative transfer. To address this, we introduce KIND, which performs Knowledge INtegration and Diversion in diffusion models. KIND first integrates knowledge by decomposing parameter matrices of models using U, Sigma, and V matrices, formally inspired by singular value decomposition (SVD). Then it explicitly partitions the components of these matrices into learngenes and tailors to condense common and class-specific knowledge, respectively, through a class gate. In this way, KIND redefines traditional pre-training methods by adjusting training objectives from maximizing model performance on current tasks to condensing transferable common knowledge, leveraging the Learngene framework. We conduct experiments on ImageNet-1K and compare KIND with PEFT and other learngene methods. Results indicate that KIND achieves state-of-the-art performance compared to other PEFT and learngene methods. Specifically, the images generated by KIND achieves more than 6.54 and 1.07 decrease in FID and sFID on DiT-L/2, utilizing only 45.4M trainable parameters and saving at least 35.4G FLOPs in computational cost.

Pre-training (PT) followed by fine-tuning (FT) is an effective method for training neural networks, and has led to significant performance improvements in many domains. PT can incorporate various design choices such as task and data reweighting strategies, augmentation policies, and noise models, all of which can significantly impact the quality of representations learned. The hyperparameters introduced by these strategies therefore must be tuned appropriately. However, setting the values of these hyperparameters is challenging. Most existing methods either struggle to scale to high dimensions, are too slow and memory-intensive, or cannot be directly applied to the two-stage PT and FT learning process. In this work, we propose an efficient, gradient-based algorithm to meta-learn PT hyperparameters. We formalize the PT hyperparameter optimization problem and propose a novel method to obtain PT hyperparameter gradients by combining implicit differentiation and backpropagation through unrolled optimization. We demonstrate that our method improves predictive performance on two real-world domains. First, we optimize high-dimensional task weighting hyperparameters for multitask pre-training on protein-protein interaction graphs and improve AUROC by up to 3.9%. Second, we optimize a data augmentation neural network for self-supervised PT with SimCLR on electrocardiography data and improve AUROC by up to 1.9%.

The success of large pretrained models in natural language processing (NLP) and computer vision (CV) has opened new avenues for constructing foundation models for time series forecasting (TSF). Traditional TSF foundation models rely heavily on numerical data fitting. In contrast, the human brain is inherently skilled at processing visual information, prefer predicting future trends by observing visualized sequences. From a biomimetic perspective, utilizing models to directly process numerical sequences might not be the most effective route to achieving Artificial General Intelligence (AGI). This paper proposes ViTime, a novel Visual Intelligence-based foundation model for TSF. ViTime overcomes the limitations of numerical time series data fitting by utilizing visual data processing paradigms and employs a innovative data synthesis method during training, called Real Time Series (RealTS). Experiments on a diverse set of previously unseen forecasting datasets demonstrate that ViTime achieves state-of-the-art zero-shot performance, even surpassing the best individually trained supervised models in some situations. These findings suggest that visual intelligence can significantly enhance time series analysis and forecasting, paving the way for more advanced and versatile models in the field. The code for our framework is accessible at https://github.com/IkeYang/ViTime.

We employ random matrix theory to establish consistency of generalized cross validation (GCV) for estimating prediction risks of sketched ridge regression ensembles, enabling efficient and consistent tuning of regularization and sketching parameters. Our results hold for a broad class of asymptotically free sketches under very mild data assumptions. For squared prediction risk, we provide a decomposition into an unsketched equivalent implicit ridge bias and a sketching-based variance, and prove that the risk can be globally optimized by only tuning sketch size in infinite ensembles. For general subquadratic prediction risk functionals, we extend GCV to construct consistent risk estimators, and thereby obtain distributional convergence of the GCV-corrected predictions in Wasserstein-2 metric. This in particular allows construction of prediction intervals with asymptotically correct coverage conditional on the training data. We also propose an "ensemble trick" whereby the risk for unsketched ridge regression can be efficiently estimated via GCV using small sketched ridge ensembles. We empirically validate our theoretical results using both synthetic and real large-scale datasets with practical sketches including CountSketch and subsampled randomized discrete cosine transforms.

We introduce Sundial, a family of native, flexible, and scalable time series foundation models. To predict the next-patch's distribution, we propose a TimeFlow Loss based on flow-matching, which facilitates native pre-training of Transformers on time series without discrete tokenization. Conditioned on arbitrary-length time series, our model is pre-trained without specifying any prior distribution and can generate multiple probable predictions, achieving flexibility in representation learning beyond using parametric densities. Towards time series foundation models, we leverage minimal but crucial adaptations of Transformers and curate TimeBench with 1 trillion time points, comprising mostly real-world datasets and synthetic data. By mitigating mode collapse through TimeFlow Loss, we pre-train a family of Sundial models on TimeBench, which exhibit unprecedented model capacity and generalization performance on zero-shot forecasting. In addition to presenting good scaling behavior, Sundial achieves new state-of-the-art on both point forecasting and probabilistic forecasting benchmarks. We believe that Sundial's pioneering generative paradigm will facilitate a wide variety of forecasting scenarios.

This paper proposes a method for the automatic creation of variables (in the case of regression) that complement the information contained in the initial input vector. The method works as a pre-processing step in which the continuous values of the variable to be regressed are discretized into a set of intervals which are then used to define value thresholds. Then classifiers are trained to predict whether the value to be regressed is less than or equal to each of these thresholds. The different outputs of the classifiers are then concatenated in the form of an additional vector of variables that enriches the initial vector of the regression problem. The implemented system can thus be considered as a generic pre-processing tool. We tested the proposed enrichment method with 5 types of regressors and evaluated it in 33 regression datasets. Our experimental results confirm the interest of the approach.

Conformal prediction (CP) for regression can be challenging, especially when the output distribution is heteroscedastic, multimodal, or skewed. Some of the issues can be addressed by estimating a distribution over the output, but in reality, such approaches can be sensitive to estimation error and yield unstable intervals.~Here, we circumvent the challenges by converting regression to a classification problem and then use CP for classification to obtain CP sets for regression.~To preserve the ordering of the continuous-output space, we design a new loss function and make necessary modifications to the CP classification techniques.~Empirical results on many benchmarks shows that this simple approach gives surprisingly good results on many practical problems.

Recent studies of gradient descent with large step sizes have shown that there is often a regime with an initial increase in the largest eigenvalue of the loss Hessian (progressive sharpening), followed by a stabilization of the eigenvalue near the maximum value which allows convergence (edge of stability). These phenomena are intrinsically non-linear and do not happen for models in the constant Neural Tangent Kernel (NTK) regime, for which the predictive function is approximately linear in the parameters. As such, we consider the next simplest class of predictive models, namely those that are quadratic in the parameters, which we call second-order regression models. For quadratic objectives in two dimensions, we prove that this second-order regression model exhibits progressive sharpening of the NTK eigenvalue towards a value that differs slightly from the edge of stability, which we explicitly compute. In higher dimensions, the model generically shows similar behavior, even without the specific structure of a neural network, suggesting that progressive sharpening and edge-of-stability behavior aren't unique features of neural networks, and could be a more general property of discrete learning algorithms in high-dimensional non-linear models.

Spatiotemporal predictive learning methods generally fall into two categories: recurrent-based approaches, which face challenges in parallelization and performance, and recurrent-free methods, which employ convolutional neural networks (CNNs) as encoder-decoder architectures. These methods benefit from strong inductive biases but often at the expense of scalability and generalization. This paper proposes PredFormer, a pure transformer-based framework for spatiotemporal predictive learning. Motivated by the Vision Transformers (ViT) design, PredFormer leverages carefully designed Gated Transformer blocks, following a comprehensive analysis of 3D attention mechanisms, including full-, factorized-, and interleaved-spatial-temporal attention. With its recurrent-free, transformer-based design, PredFormer is both simple and efficient, significantly outperforming previous methods by large margins. Extensive experiments on synthetic and real-world datasets demonstrate that PredFormer achieves state-of-the-art performance. On Moving MNIST, PredFormer achieves a 51.3% reduction in MSE relative to SimVP. For TaxiBJ, the model decreases MSE by 33.1% and boosts FPS from 533 to 2364. Additionally, on WeatherBench, it reduces MSE by 11.1% while enhancing FPS from 196 to 404. These performance gains in both accuracy and efficiency demonstrate PredFormer's potential for real-world applications. The source code will be released at https://github.com/yyyujintang/PredFormer .

Convolutional neural networks are now seeing widespread use in a variety of fields, including image classification, facial and object recognition, medical imaging analysis, and many more. In addition, there are applications such as physics-informed simulators in which accurate forecasts in real time with a minimal lag are required. The present neural network designs include millions of parameters, which makes it difficult to install such complex models on devices that have limited memory. Compression techniques might be able to resolve these issues by decreasing the size of CNN models that are created by reducing the number of parameters that contribute to the complexity of the models. We propose a compressed tensor format of convolutional layer, a priori, before the training of the neural network. 3-way kernels or 2-way kernels in convolutional layers are replaced by one-way fiters. The overfitting phenomena will be reduced also. The time needed to make predictions or time required for training using the original Convolutional Neural Networks model would be cut significantly if there were fewer parameters to deal with. In this paper we present a method of a priori compressing convolutional neural networks for finite element (FE) predictions of physical data. Afterwards we validate our a priori compressed models on physical data from a FE model solving a 2D wave equation. We show that the proposed convolutinal compression technique achieves equivalent performance as classical convolutional layers with fewer trainable parameters and lower memory footprint.

Cross-validation is the de facto standard for predictive model evaluation and selection. In proper use, it provides an unbiased estimate of a model's predictive performance. However, data sets often undergo various forms of data-dependent preprocessing, such as mean-centering, rescaling, dimensionality reduction, and outlier removal. It is often believed that such preprocessing stages, if done in an unsupervised manner (that does not incorporate the class labels or response values) are generally safe to do prior to cross-validation. In this paper, we study three commonly-practiced preprocessing procedures prior to a regression analysis: (i) variance-based feature selection; (ii) grouping of rare categorical features; and (iii) feature rescaling. We demonstrate that unsupervised preprocessing can, in fact, introduce a substantial bias into cross-validation estimates and potentially hurt model selection. This bias may be either positive or negative and its exact magnitude depends on all the parameters of the problem in an intricate manner. Further research is needed to understand the real-world impact of this bias across different application domains, particularly when dealing with small sample sizes and high-dimensional data.

We introduce Poseidon, a foundation model for learning the solution operators of PDEs. It is based on a multiscale operator transformer, with time-conditioned layer norms that enable continuous-in-time evaluations. A novel training strategy leveraging the semi-group property of time-dependent PDEs to allow for significant scaling-up of the training data is also proposed. Poseidon is pretrained on a diverse, large scale dataset for the governing equations of fluid dynamics. It is then evaluated on a suite of 15 challenging downstream tasks that include a wide variety of PDE types and operators. We show that Poseidon exhibits excellent performance across the board by outperforming baselines significantly, both in terms of sample efficiency and accuracy. Poseidon also generalizes very well to new physics that is not seen during pretraining. Moreover, Poseidon scales with respect to model and data size, both for pretraining and for downstream tasks. Taken together, our results showcase the surprising ability of Poseidon to learn effective representations from a very small set of PDEs during pretraining in order to generalize well to unseen and unrelated PDEs downstream, demonstrating its potential as an effective, general purpose PDE foundation model. Finally, the Poseidon model as well as underlying pretraining and downstream datasets are open sourced, with code being available at https://github.com/camlab-ethz/poseidon and pretrained models and datasets at https://huggingface.co/camlab-ethz.

We present a data-driven approach for forecasting global weather using graph neural networks. The system learns to step forward the current 3D atmospheric state by six hours, and multiple steps are chained together to produce skillful forecasts going out several days into the future. The underlying model is trained on reanalysis data from ERA5 or forecast data from GFS. Test performance on metrics such as Z500 (geopotential height) and T850 (temperature) improves upon previous data-driven approaches and is comparable to operational, full-resolution, physical models from GFS and ECMWF, at least when evaluated on 1-degree scales and when using reanalysis initial conditions. We also show results from connecting this data-driven model to live, operational forecasts from GFS.

Pre-training foundation models on large-scale datasets demonstrates exceptional performance. However, recent research questions this traditional notion, exploring whether an increase in pre-training data always leads to enhanced model performance. To address this issue, data-effective learning approaches have been introduced. However, current methods in this area lack a clear standard for sample selection. Our experiments reveal that by maximizing V-information, sample selection can be framed as an optimization problem, enabling effective improvement in model performance even with fewer samples. Under this guidance, we develop an optimal data-effective learning method (OptiDEL) to maximize V-information. The OptiDEL method generates hard samples to achieve or even exceed the performance of models trained on the full dataset while using substantially less data. We compare the OptiDEL method with state-of-the-art approaches finding that OptiDEL consistently outperforms existing approaches across different datasets, with foundation models trained on only 5% of the pre-training data surpassing the performance of those trained on the full dataset.

We study recent research advances that improve large language models through efficient pre-training and scaling, and open datasets and tools. We combine these advances to introduce Cerebras-GPT, a family of open compute-optimal language models scaled from 111M to 13B parameters. We train Cerebras-GPT models on the Eleuther Pile dataset following DeepMind Chinchilla scaling rules for efficient pre-training (highest accuracy for a given compute budget). We characterize the predictable power-law scaling and compare Cerebras-GPT with other publicly-available models to show all Cerebras-GPT models have state-of-the-art training efficiency on both pre-training and downstream objectives. We describe our learnings including how Maximal Update Parameterization (muP) can further improve large model scaling, improving accuracy and hyperparameter predictability at scale. We release our pre-trained models and code, making this paper the first open and reproducible work comparing compute-optimal model scaling to models trained on fixed dataset sizes. Cerebras-GPT models are available on HuggingFace: https://huggingface.co/cerebras.

We present PreF3R, Pose-Free Feed-forward 3D Reconstruction from an image sequence of variable length. Unlike previous approaches, PreF3R removes the need for camera calibration and reconstructs the 3D Gaussian field within a canonical coordinate frame directly from a sequence of unposed images, enabling efficient novel-view rendering. We leverage DUSt3R's ability for pair-wise 3D structure reconstruction, and extend it to sequential multi-view input via a spatial memory network, eliminating the need for optimization-based global alignment. Additionally, PreF3R incorporates a dense Gaussian parameter prediction head, which enables subsequent novel-view synthesis with differentiable rasterization. This allows supervising our model with the combination of photometric loss and pointmap regression loss, enhancing both photorealism and structural accuracy. Given a sequence of ordered images, PreF3R incrementally reconstructs the 3D Gaussian field at 20 FPS, therefore enabling real-time novel-view rendering. Empirical experiments demonstrate that PreF3R is an effective solution for the challenging task of pose-free feed-forward novel-view synthesis, while also exhibiting robust generalization to unseen scenes.

Motivated by recent advances in large language models for Natural Language Processing (NLP), we design a time-series foundation model for forecasting whose out-of-the-box zero-shot performance on a variety of public datasets comes close to the accuracy of state-of-the-art supervised forecasting models for each individual dataset. Our model is based on pretraining a patched-decoder style attention model on a large time-series corpus, and can work well across different forecasting history lengths, prediction lengths and temporal granularities.

Time series has been left behind in the era of pre-training and transfer learning. While research in the fields of natural language processing and computer vision are enjoying progressively larger datasets to train massive models, the most popular time series datasets consist of only tens of thousands of time steps, limiting our ability to study the effectiveness of pre-training and scaling. Recent studies have also cast doubt on the need for expressive models and scale. To alleviate these issues, we introduce three large-scale time series forecasting datasets from the cloud operations (CloudOps) domain, the largest having billions of observations, enabling further study into pre-training and scaling of time series models. We build the empirical groundwork for studying pre-training and scaling of time series models and pave the way for future research by identifying a promising candidate architecture. We show that it is a strong zero-shot baseline and benefits from further scaling, both in model and dataset size. Accompanying these datasets and results is a suite of comprehensive benchmark results comparing classical and deep learning baselines to our pre-trained method - achieving a 27% reduction in error on the largest dataset. Code and datasets will be released.

Deep learning has contributed remarkably to the advancement of time series analysis. Still, deep models can encounter performance bottlenecks in real-world small-sample scenarios, which can be concealed due to the performance saturation with small models on current benchmarks. Meanwhile, large models have demonstrated great powers in these scenarios through large-scale pre-training. Continuous progresses have been achieved as the emergence of large language models, exhibiting unprecedented ability in few-shot generalization, scalability, and task generality, which is however absent in time series models. To change the current practices of training small models on specific datasets from scratch, this paper aims at an early development of large time series models (LTSM). During pre-training, we curate large-scale datasets with up to 1 billion time points, unify heterogeneous time series into single-series sequence (S3) format, and develop the GPT-style architecture toward LTSMs. To meet diverse application needs, we convert forecasting, imputation, and anomaly detection of time series into a unified generative task. The outcome of this study is a Time Series Transformer (Timer), that is pre-trained by autoregressive next token prediction on large multi-domain datasets, and is fine-tuned to downstream scenarios with promising abilities as an LTSM.

Currently, it is hard to reap the benefits of deep learning for Bayesian methods, which allow the explicit specification of prior knowledge and accurately capture model uncertainty. We present Prior-Data Fitted Networks (PFNs). PFNs leverage large-scale machine learning techniques to approximate a large set of posteriors. The only requirement for PFNs to work is the ability to sample from a prior distribution over supervised learning tasks (or functions). Our method restates the objective of posterior approximation as a supervised classification problem with a set-valued input: it repeatedly draws a task (or function) from the prior, draws a set of data points and their labels from it, masks one of the labels and learns to make probabilistic predictions for it based on the set-valued input of the rest of the data points. Presented with a set of samples from a new supervised learning task as input, PFNs make probabilistic predictions for arbitrary other data points in a single forward propagation, having learned to approximate Bayesian inference. We demonstrate that PFNs can near-perfectly mimic Gaussian processes and also enable efficient Bayesian inference for intractable problems, with over 200-fold speedups in multiple setups compared to current methods. We obtain strong results in very diverse areas such as Gaussian process regression, Bayesian neural networks, classification for small tabular data sets, and few-shot image classification, demonstrating the generality of PFNs. Code and trained PFNs are released at https://github.com/automl/TransformersCanDoBayesianInference.

We develop a method to generate predictive regions that cover a multivariate response variable with a user-specified probability. Our work is composed of two components. First, we use a deep generative model to learn a representation of the response that has a unimodal distribution. Existing multiple-output quantile regression approaches are effective in such cases, so we apply them on the learned representation, and then transform the solution to the original space of the response. This process results in a flexible and informative region that can have an arbitrary shape, a property that existing methods lack. Second, we propose an extension of conformal prediction to the multivariate response setting that modifies any method to return sets with a pre-specified coverage level. The desired coverage is theoretically guaranteed in the finite-sample case for any distribution. Experiments conducted on both real and synthetic data show that our method constructs regions that are significantly smaller compared to existing techniques.

Predictive Coding (PC) is a theoretical framework in cognitive science suggesting that the human brain processes cognition through spatiotemporal prediction of the visual world. Existing studies have developed spatiotemporal prediction neural networks based on the PC theory, emulating its two core mechanisms: Correcting predictions from residuals and hierarchical learning. However, these models do not show the enhancement of prediction skills on real-world forecasting tasks and ignore the Precision Weighting mechanism of PC theory. The precision weighting mechanism posits that the brain allocates more attention to signals with lower precision, contributing to the cognitive ability of human brains. This work introduces the Cognitive Diffusion Probabilistic Models (CogDPM), which demonstrate the connection between diffusion probabilistic models and PC theory. CogDPM features a precision estimation method based on the hierarchical sampling capabilities of diffusion models and weight the guidance with precision weights estimated by the inherent property of diffusion models. We experimentally show that the precision weights effectively estimate the data predictability. We apply CogDPM to real-world prediction tasks using the United Kindom precipitation and ERA surface wind datasets. Our results demonstrate that CogDPM outperforms both existing domain-specific operational models and general deep prediction models by providing more proficient forecasting.

We study first-order methods with preconditioning for solving structured nonlinear convex optimization problems. We propose a new family of preconditioners generated by symmetric polynomials. They provide first-order optimization methods with a provable improvement of the condition number, cutting the gaps between highest eigenvalues, without explicit knowledge of the actual spectrum. We give a stochastic interpretation of this preconditioning in terms of coordinate volume sampling and compare it with other classical approaches, including the Chebyshev polynomials. We show how to incorporate a polynomial preconditioning into the Gradient and Fast Gradient Methods and establish the corresponding global complexity bounds. Finally, we propose a simple adaptive search procedure that automatically chooses the best possible polynomial preconditioning for the Gradient Method, minimizing the objective along a low-dimensional Krylov subspace. Numerical experiments confirm the efficiency of our preconditioning strategies for solving various machine learning problems.

Neural network classifiers have become the de-facto choice for current "pre-train then fine-tune" paradigms of visual classification. In this paper, we investigate k-Nearest-Neighbor (k-NN) classifiers, a classical model-free learning method from the pre-deep learning era, as an augmentation to modern neural network based approaches. As a lazy learning method, k-NN simply aggregates the distance between the test image and top-k neighbors in a training set. We adopt k-NN with pre-trained visual representations produced by either supervised or self-supervised methods in two steps: (1) Leverage k-NN predicted probabilities as indications for easy vs. hard examples during training. (2) Linearly interpolate the k-NN predicted distribution with that of the augmented classifier. Via extensive experiments on a wide range of classification tasks, our study reveals the generality and flexibility of k-NN integration with additional insights: (1) k-NN achieves competitive results, sometimes even outperforming a standard linear classifier. (2) Incorporating k-NN is especially beneficial for tasks where parametric classifiers perform poorly and / or in low-data regimes. We hope these discoveries will encourage people to rethink the role of pre-deep learning, classical methods in computer vision. Our code is available at: https://github.com/KMnP/nn-revisit.

We investigate large language model performance across five orders of magnitude of compute scaling in eleven recent model architectures. We show that average benchmark performance, aggregating over many individual tasks and evaluations as in the commonly-used BIG-Bench dataset, is decently predictable as a function of training compute scale. Specifically, when extrapolating BIG-Bench Hard performance across one order of magnitude in compute, we observe average absolute errors of 6 percentage points (pp). By contrast, extrapolation for individual BIG-Bench tasks across an order of magnitude in compute yields higher average errors of 18pp. Nonetheless, individual task performance remains significantly more predictable than chance. Overall, our work suggests compute scaling provides a promising basis to forecast AI capabilities in diverse benchmarks, though predicting performance in specific tasks poses challenges.

This paper introduces an efficient fine-tuning method for large pre-trained models, offering strong in-distribution (ID) and out-of-distribution (OOD) performance. Breaking away from traditional practices that need a multitude of fine-tuned models for averaging, our approach employs significantly fewer models to achieve final weights yet yield superior accuracy. Drawing from key insights in the weight space of fine-tuned weights, we uncover a strong link between the performance and proximity to the center of weight space. Based on this, we introduce a method that approximates a center-close weight using only two fine-tuned models, applicable during or after training. Our innovative layer-wise weight averaging technique surpasses state-of-the-art model methods such as Model Soup, utilizing only two fine-tuned models. This strategy can be aptly coined Model Stock, highlighting its reliance on selecting a minimal number of models to draw a more optimized-averaged model. We demonstrate the efficacy of Model Stock with fine-tuned models based upon pre-trained CLIP architectures, achieving remarkable performance on both ID and OOD tasks on the standard benchmarks, all while barely bringing extra computational demands. Our code and pre-trained models are available at https://github.com/naver-ai/model-stock.

Data-driven deep learning models are transforming global weather forecasting. It is an open question if this success can extend to climate modeling, where the complexity of the data and long inference rollouts pose significant challenges. Here, we present the first conditional generative model that produces accurate and physically consistent global climate ensemble simulations by emulating a coarse version of the United States' primary operational global forecast model, FV3GFS. Our model integrates the dynamics-informed diffusion framework (DYffusion) with the Spherical Fourier Neural Operator (SFNO) architecture, enabling stable 100-year simulations at 6-hourly timesteps while maintaining low computational overhead compared to single-step deterministic baselines. The model achieves near gold-standard performance for climate model emulation, outperforming existing approaches and demonstrating promising ensemble skill. This work represents a significant advance towards efficient, data-driven climate simulations that can enhance our understanding of the climate system and inform adaptation strategies.

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.

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.

Score-based generative modeling, informally referred to as diffusion models, continue to grow in popularity across several important domains and tasks. While they provide high-quality and diverse samples from empirical distributions, important questions remain on the reliability and trustworthiness of these sampling procedures for their responsible use in critical scenarios. Conformal prediction is a modern tool to construct finite-sample, distribution-free uncertainty guarantees for any black-box predictor. In this work, we focus on image-to-image regression tasks and we present a generalization of the Risk-Controlling Prediction Sets (RCPS) procedure, that we term K-RCPS, which allows to (i) provide entrywise calibrated intervals for future samples of any diffusion model, and (ii) control a certain notion of risk with respect to a ground truth image with minimal mean interval length. Differently from existing conformal risk control procedures, ours relies on a novel convex optimization approach that allows for multidimensional risk control while provably minimizing the mean interval length. We illustrate our approach on two real-world image denoising problems: on natural images of faces as well as on computed tomography (CT) scans of the abdomen, demonstrating state of the art performance.

Pre-training on large-scale datasets and then fine-tuning on downstream tasks have become a standard practice in deep learning. However, pre-training data often contain label noise that may adversely affect the generalization of the model. This paper aims to understand the nature of noise in pre-training datasets and to mitigate its impact on downstream tasks. More specifically, through extensive experiments of supervised pre-training models on synthetic noisy ImageNet-1K and YFCC15M datasets, we demonstrate that while slight noise in pre-training can benefit in-domain (ID) transfer performance, where the training and testing data share the same distribution, it always deteriorates out-of-domain (OOD) performance, where training and testing data distribution are different. We empirically verify that the reason behind is noise in pre-training shapes the feature space differently. We then propose a light-weight black-box tuning method (NMTune) to affine the feature space to mitigate the malignant effect of noise and improve generalization on both ID and OOD tasks, considering one may not be able to fully fine-tune or even access the pre-trained models. We conduct practical experiments on popular vision and language models that are pre-trained on noisy data for evaluation of our approach. Our analysis and results show the importance of this interesting and novel research direction, which we term Noisy Model Learning.

In recent years, graph pre-training has gained significant attention, focusing on acquiring transferable knowledge from unlabeled graph data to improve downstream performance. Despite these recent endeavors, the problem of negative transfer remains a major concern when utilizing graph pre-trained models to downstream tasks. Previous studies made great efforts on the issue of what to pre-train and how to pre-train by designing a variety of graph pre-training and fine-tuning strategies. However, there are cases where even the most advanced "pre-train and fine-tune" paradigms fail to yield distinct benefits. This paper introduces a generic framework W2PGNN to answer the crucial question of when to pre-train (i.e., in what situations could we take advantage of graph pre-training) before performing effortful pre-training or fine-tuning. We start from a new perspective to explore the complex generative mechanisms from the pre-training data to downstream data. In particular, W2PGNN first fits the pre-training data into graphon bases, each element of graphon basis (i.e., a graphon) identifies a fundamental transferable pattern shared by a collection of pre-training graphs. All convex combinations of graphon bases give rise to a generator space, from which graphs generated form the solution space for those downstream data that can benefit from pre-training. In this manner, the feasibility of pre-training can be quantified as the generation probability of the downstream data from any generator in the generator space. W2PGNN offers three broad applications: providing the application scope of graph pre-trained models, quantifying the feasibility of pre-training, and assistance in selecting pre-training data to enhance downstream performance. We provide a theoretically sound solution for the first application and extensive empirical justifications for the latter two applications.

Changing how pre-trained models behave -- e.g., improving their performance on a downstream task or mitigating biases learned during pre-training -- is a common practice when developing machine learning systems. In this work, we propose a new paradigm for steering the behavior of neural networks, centered around task vectors. A task vector specifies a direction in the weight space of a pre-trained model, such that movement in that direction improves performance on the task. We build task vectors by subtracting the weights of a pre-trained model from the weights of the same model after fine-tuning on a task. We show that these task vectors can be modified and combined together through arithmetic operations such as negation and addition, and the behavior of the resulting model is steered accordingly. Negating a task vector decreases performance on the target task, with little change in model behavior on control tasks. Moreover, adding task vectors together can improve performance on multiple tasks at once. Finally, when tasks are linked by an analogy relationship of the form ``A is to B as C is to D", combining task vectors from three of the tasks can improve performance on the fourth, even when no data from the fourth task is used for training. Overall, our experiments with several models, modalities and tasks show that task arithmetic is a simple, efficient and effective way of editing models.

Diffusion models have achieved state-of-the-art performance in generative modeling tasks across various domains. Prior works on time series diffusion models have primarily focused on developing conditional models tailored to specific forecasting or imputation tasks. In this work, we explore the potential of task-agnostic, unconditional diffusion models for several time series applications. We propose TSDiff, an unconditionally trained diffusion model for time series. Our proposed self-guidance mechanism enables conditioning TSDiff for downstream tasks during inference, without requiring auxiliary networks or altering the training procedure. We demonstrate the effectiveness of our method on three different time series tasks: forecasting, refinement, and synthetic data generation. First, we show that TSDiff is competitive with several task-specific conditional forecasting methods (predict). Second, we leverage the learned implicit probability density of TSDiff to iteratively refine the predictions of base forecasters with reduced computational overhead over reverse diffusion (refine). Notably, the generative performance of the model remains intact -- downstream forecasters trained on synthetic samples from TSDiff outperform forecasters that are trained on samples from other state-of-the-art generative time series models, occasionally even outperforming models trained on real data (synthesize).

Forecasts of future events are essential inputs into informed decision-making. Machine learning (ML) systems have the potential to deliver forecasts at scale, but there is no framework for evaluating the accuracy of ML systems on a standardized set of forecasting questions. To address this gap, we introduce ForecastBench: a dynamic benchmark that evaluates the accuracy of ML systems on an automatically generated and regularly updated set of 1,000 forecasting questions. To avoid any possibility of data leakage, ForecastBench is comprised solely of questions about future events that have no known answer at the time of submission. We quantify the capabilities of current ML systems by collecting forecasts from expert (human) forecasters, the general public, and LLMs on a random subset of questions from the benchmark (N=200). While LLMs have achieved super-human performance on many benchmarks, they perform less well here: expert forecasters outperform the top-performing LLM (p-value <0.001). We display system and human scores in a public leaderboard at www.forecastbench.org.

Pretraining data selection has the potential to improve language model pretraining efficiency by utilizing higher-quality data from massive web data corpora. Current data selection methods, which rely on either hand-crafted rules or larger reference models, are conducted statically and do not capture the evolving data preferences during pretraining. In this paper, we introduce model-aware data selection with data influence models (MATES), where a data influence model continuously adapts to the evolving data preferences of the pretraining model and then selects the data most effective for the current pretraining progress. Specifically, we fine-tune a small data influence model to approximate oracle data preference signals collected by locally probing the pretraining model and to select data accordingly for the next pretraining stage. Experiments on Pythia and the C4 dataset demonstrate that MATES significantly outperforms random data selection on extensive downstream tasks in both zero- and few-shot settings. It doubles the gains achieved by recent data selection approaches that leverage larger reference models and reduces the total FLOPs required to reach certain performances by half. Further analysis validates the ever-changing data preferences of pretraining models and the effectiveness of our data influence models to capture them. Our code is open-sourced at https://github.com/cxcscmu/MATES.

A large-scale deep model pre-trained on massive labeled or unlabeled data transfers well to downstream tasks. Linear evaluation freezes parameters in the pre-trained model and trains a linear classifier separately, which is efficient and attractive for transfer. However, little work has investigated the classifier in linear evaluation except for the default logistic regression. Inspired by the statistical efficiency of naive Bayes, the paper revisits the classical topic on discriminative vs. generative classifiers. Theoretically, the paper considers the surrogate loss instead of the zero-one loss in analyses and generalizes the classical results from binary cases to multiclass ones. We show that, under mild assumptions, multiclass naive Bayes requires O(log n) samples to approach its asymptotic error while the corresponding multiclass logistic regression requires O(n) samples, where n is the feature dimension. To establish it, we present a multiclass H-consistency bound framework and an explicit bound for logistic loss, which are of independent interests. Simulation results on a mixture of Gaussian validate our theoretical findings. Experiments on various pre-trained deep vision models show that naive Bayes consistently converges faster as the number of data increases. Besides, naive Bayes shows promise in few-shot cases and we observe the "two regimes" phenomenon in pre-trained supervised models. Our code is available at https://github.com/ML-GSAI/Revisiting-Dis-vs-Gen-Classifiers.

Calibrated uncertainty estimates in machine learning are crucial to many fields such as autonomous vehicles, medicine, and weather and climate forecasting. While there is extensive literature on uncertainty calibration for classification, the classification findings do not always translate to regression. As a result, modern models for predicting uncertainty in regression settings typically produce uncalibrated and overconfident estimates. To address these gaps, we present a calibration method for regression settings that does not assume a particular uncertainty distribution over the error: Calibrating Regression Uncertainty Distributions Empirically (CRUDE). CRUDE makes the weaker assumption that error distributions have a constant arbitrary shape across the output space, shifted by predicted mean and scaled by predicted standard deviation. We detail a theoretical connection between CRUDE and conformal inference. Across an extensive set of regression tasks, CRUDE demonstrates consistently sharper, better calibrated, and more accurate uncertainty estimates than state-of-the-art techniques.

A data-driven model (DDM) suitable for regional weather forecasting applications is presented. The model extends the Artificial Intelligence Forecasting System by introducing a stretched-grid architecture that dedicates higher resolution over a regional area of interest and maintains a lower resolution elsewhere on the globe. The model is based on graph neural networks, which naturally affords arbitrary multi-resolution grid configurations. The model is applied to short-range weather prediction for the Nordics, producing forecasts at 2.5 km spatial and 6 h temporal resolution. The model is pre-trained on 43 years of global ERA5 data at 31 km resolution and is further refined using 3.3 years of 2.5 km resolution operational analyses from the MetCoOp Ensemble Prediction System (MEPS). The performance of the model is evaluated using surface observations from measurement stations across Norway and is compared to short-range weather forecasts from MEPS. The DDM outperforms both the control run and the ensemble mean of MEPS for 2 m temperature. The model also produces competitive precipitation and wind speed forecasts, but is shown to underestimate extreme events.

Building predictive models for robust and accurate prediction of stock prices and stock price movement is a challenging research problem to solve. The well-known efficient market hypothesis believes in the impossibility of accurate prediction of future stock prices in an efficient stock market as the stock prices are assumed to be purely stochastic. However, numerous works proposed by researchers have demonstrated that it is possible to predict future stock prices with a high level of precision using sophisticated algorithms, model architectures, and the selection of appropriate variables in the models. This chapter proposes a collection of predictive regression models built on deep learning architecture for robust and precise prediction of the future prices of a stock listed in the diversified sectors in the National Stock Exchange (NSE) of India. The Metastock tool is used to download the historical stock prices over a period of two years (2013- 2014) at 5 minutes intervals. While the records for the first year are used to train the models, the testing is carried out using the remaining records. The design approaches of all the models and their performance results are presented in detail. The models are also compared based on their execution time and accuracy of prediction.

Scaling law principles indicate a power-law correlation between loss and variables such as model size, dataset size, and computational resources utilized during training. These principles play a vital role in optimizing various aspects of model pre-training, ultimately contributing to the success of large language models such as GPT-4, Llama and Gemini. However, the original scaling law paper by OpenAI did not disclose the complete details necessary to derive the precise scaling law formulas, and their conclusions are only based on models containing up to 1.5 billion parameters. Though some subsequent works attempt to unveil these details and scale to larger models, they often neglect the training dependency of important factors such as the learning rate, context length and batch size, leading to their failure to establish a reliable formula for predicting the test loss trajectory. In this technical report, we confirm that the scaling law formulations proposed in the original OpenAI paper remain valid when scaling the model size up to 33 billion, but the constant coefficients in these formulas vary significantly with the experiment setup. We meticulously identify influential factors and provide transparent, step-by-step instructions to estimate all constant terms in scaling-law formulas by training on models with only 1M~60M parameters. Using these estimated formulas, we showcase the capability to accurately predict various attributes for models with up to 33B parameters before their training, including (1) the minimum possible test loss; (2) the minimum required training steps and processed tokens to achieve a specific loss; (3) the critical batch size with an optimal time/computation trade-off at any loss value; and (4) the complete test loss trajectory with arbitrary batch size.

The conventional recipe for maximizing model accuracy is to (1) train multiple models with various hyperparameters and (2) pick the individual model which performs best on a held-out validation set, discarding the remainder. In this paper, we revisit the second step of this procedure in the context of fine-tuning large pre-trained models, where fine-tuned models often appear to lie in a single low error basin. We show that averaging the weights of multiple models fine-tuned with different hyperparameter configurations often improves accuracy and robustness. Unlike a conventional ensemble, we may average many models without incurring any additional inference or memory costs -- we call the results "model soups." When fine-tuning large pre-trained models such as CLIP, ALIGN, and a ViT-G pre-trained on JFT, our soup recipe provides significant improvements over the best model in a hyperparameter sweep on ImageNet. The resulting ViT-G model, which attains 90.94% top-1 accuracy on ImageNet, achieved a new state of the art. Furthermore, we show that the model soup approach extends to multiple image classification and natural language processing tasks, improves out-of-distribution performance, and improves zero-shot performance on new downstream tasks. Finally, we analytically relate the performance similarity of weight-averaging and logit-ensembling to flatness of the loss and confidence of the predictions, and validate this relation empirically. Code is available at https://github.com/mlfoundations/model-soups.

Recent research in representation learning utilizes large databases of proteins or molecules to acquire knowledge of drug and protein structures through unsupervised learning techniques. These pre-trained representations have proven to significantly enhance the accuracy of subsequent tasks, such as predicting the affinity between drugs and target proteins. In this study, we demonstrate that by incorporating knowledge graphs from diverse sources and modalities into the sequences or SMILES representation, we can further enrich the representation and achieve state-of-the-art results on established benchmark datasets. We provide preprocessed and integrated data obtained from 7 public sources, which encompass over 30M triples. Additionally, we make available the pre-trained models based on this data, along with the reported outcomes of their performance on three widely-used benchmark datasets for drug-target binding affinity prediction found in the Therapeutic Data Commons (TDC) benchmarks. Additionally, we make the source code for training models on benchmark datasets publicly available. Our objective in releasing these pre-trained models, accompanied by clean data for model pretraining and benchmark results, is to encourage research in knowledge-enhanced representation learning.

This paper introduces WeatherFormer, a transformer encoder-based model designed to learn robust weather features from minimal observations. It addresses the challenge of modeling complex weather dynamics from small datasets, a bottleneck for many prediction tasks in agriculture, epidemiology, and climate science. WeatherFormer was pretrained on a large pretraining dataset comprised of 39 years of satellite measurements across the Americas. With a novel pretraining task and fine-tuning, WeatherFormer achieves state-of-the-art performance in county-level soybean yield prediction and influenza forecasting. Technical innovations include a unique spatiotemporal encoding that captures geographical, annual, and seasonal variations, adapting the transformer architecture to continuous weather data, and a pretraining strategy to learn representations that are robust to missing weather features. This paper for the first time demonstrates the effectiveness of pretraining large transformer encoder models for weather-dependent applications across multiple domains.

Fine-tuning pre-trained models has emerged as a powerful technique in numerous domains, owing to its ability to leverage enormous pre-existing knowledge and achieve remarkable performance on downstream tasks. However, updating the parameters of entire networks is computationally intensive. Although state-of-the-art parameter-efficient transfer learning (PETL) methods significantly reduce the trainable parameters and storage demand, almost all of them still need to back-propagate the gradients through large pre-trained networks. This memory-extensive characteristic extremely limits the applicability of PETL methods in real-world scenarios. To this end, we propose a new memory-efficient PETL strategy, dubbed Universal Parallel Tuning (UniPT). Specifically, we facilitate the transfer process via a lightweight learnable parallel network, which consists of two modules: 1) A parallel interaction module that decouples the inherently sequential connections and processes the intermediate activations detachedly of the pre-trained network. 2) A confidence aggregation module that learns optimal strategies adaptively for integrating cross-layer features. We evaluate UniPT with different backbones (e.g., VSEinfty, CLIP4Clip, Clip-ViL, and MDETR) on five challenging vision-and-language tasks (i.e., image-text retrieval, video-text retrieval, visual question answering, compositional question answering, and visual grounding). Extensive ablations on ten datasets have validated that our UniPT can not only dramatically reduce memory consumption and outperform the best memory-efficient competitor, but also achieve higher performance than existing PETL methods in a low-memory scenario on different architectures. Our code is publicly available at: https://github.com/Paranioar/UniPT.

Do transformers "think ahead" during inference at a given position? It is known transformers prepare information in the hidden states of the forward pass at t that is then used in future forward passes t+tau. We posit two explanations for this phenomenon: pre-caching, in which off-diagonal gradient terms present in training result in the model computing features at t irrelevant to the present inference task but useful for the future, and breadcrumbs, in which features most relevant to time step t are already the same as those that would most benefit inference at time t+tau. We test these hypotheses by training language models without propagating gradients to past timesteps, a scheme we formalize as myopic training. In a synthetic data setting, we find clear evidence for pre-caching. In the autoregressive language modeling setting, our experiments are more suggestive of the breadcrumbs hypothesis.

Self-predictive unsupervised learning methods such as BYOL or SimSiam have shown impressive results, and counter-intuitively, do not collapse to trivial representations. In this work, we aim at exploring the simplest possible mathematical arguments towards explaining the underlying mechanisms behind self-predictive unsupervised learning. We start with the observation that those methods crucially rely on the presence of a predictor network (and stop-gradient). With simple linear algebra, we show that when using a linear predictor, the optimal predictor is close to an orthogonal projection, and propose a general framework based on orthonormalization that enables to interpret and give intuition on why BYOL works. In addition, this framework demonstrates the crucial role of the exponential moving average and stop-gradient operator in BYOL as an efficient orthonormalization mechanism. We use these insights to propose four new closed-form predictor variants of BYOL to support our analysis. Our closed-form predictors outperform standard linear trainable predictor BYOL at 100 and 300 epochs (top-1 linear accuracy on ImageNet).

We consider the dictionary-based ROM-net (Reduced Order Model) framework [T. Daniel, F. Casenave, N. Akkari, D. Ryckelynck, Model order reduction assisted by deep neural networks (ROM-net), Advanced modeling and Simulation in Engineering Sciences 7 (16), 2020] and summarize the underlying methodologies and their recent improvements. The main contribution of this work is the application of the complete workflow to a real-life industrial model of an elastoviscoplastic high-pressure turbine blade subjected to thermal, centrifugal and pressure loadings, for the quantification of the uncertainty on dual quantities (such as the accumulated plastic strain and the stress tensor), generated by the uncertainty on the temperature loading field. The dictionary-based ROM-net computes predictions of dual quantities of interest for 1008 Monte Carlo draws of the temperature loading field in 2 hours and 48 minutes, which corresponds to a speedup greater than 600 with respect to a reference parallel solver using domain decomposition, with a relative error in the order of 2%. Another contribution of this work consists in the derivation of a meta-model to reconstruct the dual quantities of interest over the complete mesh from their values on the reduced integration points.

We present a new distribution-free conformal prediction algorithm for sequential data (e.g., time series), called the sequential predictive conformal inference (SPCI). We specifically account for the nature that time series data are non-exchangeable, and thus many existing conformal prediction algorithms are not applicable. The main idea is to adaptively re-estimate the conditional quantile of non-conformity scores (e.g., prediction residuals), upon exploiting the temporal dependence among them. More precisely, we cast the problem of conformal prediction interval as predicting the quantile of a future residual, given a user-specified point prediction algorithm. Theoretically, we establish asymptotic valid conditional coverage upon extending consistency analyses in quantile regression. Using simulation and real-data experiments, we demonstrate a significant reduction in interval width of SPCI compared to other existing methods under the desired empirical coverage.

Recent works have empirically analyzed in-context learning and shown that transformers trained on synthetic linear regression tasks can learn to implement ridge regression, which is the Bayes-optimal predictor, given sufficient capacity [Aky\"urek et al., 2023], while one-layer transformers with linear self-attention and no MLP layer will learn to implement one step of gradient descent (GD) on a least-squares linear regression objective [von Oswald et al., 2022]. However, the theory behind these observations remains poorly understood. We theoretically study transformers with a single layer of linear self-attention, trained on synthetic noisy linear regression data. First, we mathematically show that when the covariates are drawn from a standard Gaussian distribution, the one-layer transformer which minimizes the pre-training loss will implement a single step of GD on the least-squares linear regression objective. Then, we find that changing the distribution of the covariates and weight vector to a non-isotropic Gaussian distribution has a strong impact on the learned algorithm: the global minimizer of the pre-training loss now implements a single step of pre-conditioned GD. However, if only the distribution of the responses is changed, then this does not have a large effect on the learned algorithm: even when the response comes from a more general family of nonlinear functions, the global minimizer of the pre-training loss still implements a single step of GD on a least-squares linear regression objective.

The intrinsic difficulty in adapting deep learning models to non-stationary environments limits the applicability of neural networks to real-world tasks. This issue is critical in practical supervised learning settings, such as the ones in which a pre-trained model computes projections toward a latent space where different task predictors are sequentially learned over time. As a matter of fact, incrementally fine-tuning the whole model to better adapt to new tasks usually results in catastrophic forgetting, with decreasing performance over the past experiences and losing valuable knowledge from the pre-training stage. In this paper, we propose a novel strategy to make the fine-tuning procedure more effective, by avoiding to update the pre-trained part of the network and learning not only the usual classification head, but also a set of newly-introduced learnable parameters that are responsible for transforming the input data. This process allows the network to effectively leverage the pre-training knowledge and find a good trade-off between plasticity and stability with modest computational efforts, thus especially suitable for on-the-edge settings. Our experiments on four image classification problems in a continual learning setting confirm the quality of the proposed approach when compared to several fine-tuning procedures and to popular continual learning methods.

Machine learning for time-series forecasting remains a key area of research. Despite successful application of many machine learning techniques, relating computational efficiency to forecast error remains an under-explored domain. This paper addresses this topic through a series of real-time experiments to quantify the relationship between computational cost and forecast error using meteorological nowcasting as an example use-case. We employ a variety of popular regression techniques (XGBoost, FC-MLP, Transformer, and LSTM) for multi-horizon, short-term forecasting of three variables (temperature, wind speed, and cloud cover) for multiple locations. During a 5-day live experiment, 4000 data sources were streamed for training and inferencing 144 models per hour. These models were parameterized to explore forecast error for two computational cost minimization methods: a novel auto-adaptive data reduction technique (Variance Horizon) and a performance-based concept drift-detection mechanism. Forecast error of all model variations were benchmarked in real-time against a state-of-the-art numerical weather prediction model. Performance was assessed using classical and novel evaluation metrics. Results indicate that using the Variance Horizon reduced computational usage by more than 50\%, while increasing between 0-15\% in error. Meanwhile, performance-based retraining reduced computational usage by up to 90\% while also improving forecast error by up to 10\%. Finally, the combination of both the Variance Horizon and performance-based retraining outperformed other model configurations by up to 99.7\% when considering error normalized to computational usage.

State-of-the-art systems neuroscience experiments yield large-scale multimodal data, and these data sets require new tools for analysis. Inspired by the success of large pretrained models in vision and language domains, we reframe the analysis of large-scale, cellular-resolution neuronal spiking data into an autoregressive spatiotemporal generation problem. Neuroformer is a multimodal, multitask generative pretrained transformer (GPT) model that is specifically designed to handle the intricacies of data in systems neuroscience. It scales linearly with feature size, can process an arbitrary number of modalities, and is adaptable to downstream tasks, such as predicting behavior. We first trained Neuroformer on simulated datasets, and found that it both accurately predicted simulated neuronal circuit activity, and also intrinsically inferred the underlying neural circuit connectivity, including direction. When pretrained to decode neural responses, the model predicted the behavior of a mouse with only few-shot fine-tuning, suggesting that the model begins learning how to do so directly from the neural representations themselves, without any explicit supervision. We used an ablation study to show that joint training on neuronal responses and behavior boosted performance, highlighting the model's ability to associate behavioral and neural representations in an unsupervised manner. These findings show that Neuroformer can analyze neural datasets and their emergent properties, informing the development of models and hypotheses associated with the brain.

Recent advancements in artificial intelligence (AI) for numerical weather prediction (NWP) have significantly transformed atmospheric modeling. AI NWP models outperform traditional physics-based systems, such as the Integrated Forecast System (IFS), across several global metrics while requiring fewer computational resources. However, existing AI NWP models face limitations related to training datasets and timestep choices, often resulting in artifacts that reduce model performance. To address these challenges, we introduce the Community Research Earth Digital Intelligence Twin (CREDIT) framework, developed at NSF NCAR. CREDIT provides a flexible, scalable, and user-friendly platform for training and deploying AI-based atmospheric models on high-performance computing systems. It offers an end-to-end pipeline for data preprocessing, model training, and evaluation, democratizing access to advanced AI NWP capabilities. We demonstrate CREDIT's potential through WXFormer, a novel deterministic vision transformer designed to predict atmospheric states autoregressively, addressing common AI NWP issues like compounding error growth with techniques such as spectral normalization, padding, and multi-step training. Additionally, to illustrate CREDIT's flexibility and state-of-the-art model comparisons, we train the FUXI architecture within this framework. Our findings show that both FUXI and WXFormer, trained on six-hourly ERA5 hybrid sigma-pressure levels, generally outperform IFS HRES in 10-day forecasts, offering potential improvements in efficiency and forecast accuracy. CREDIT's modular design enables researchers to explore various models, datasets, and training configurations, fostering innovation within the scientific community.

Probabilistic forecasting is crucial to decision-making under uncertainty about future weather. The dominant approach is to use an ensemble of forecasts to represent and quantify uncertainty in operational numerical weather prediction. However, generating ensembles is computationally costly. In this paper, we propose to generate ensemble forecasts at scale by leveraging recent advances in generative artificial intelligence. Our approach learns a data-driven probabilistic diffusion model from the 5-member ensemble GEFS reforecast dataset. The model can then be sampled efficiently to produce realistic weather forecasts, conditioned on a few members of the operational GEFS forecasting system. The generated ensembles have similar predictive skill as the full GEFS 31-member ensemble, evaluated against ERA5 reanalysis, and emulate well the statistics of large physics-based ensembles. We also apply the same methodology to developing a diffusion model for generative post-processing: the model directly learns to correct biases present in the emulated forecasting system by leveraging reanalysis data as labels during training. Ensembles from this generative post-processing model show greater reliability and accuracy, particularly in extreme event classification. In general, they are more reliable and forecast the probability of extreme weather more accurately than the GEFS operational ensemble. Our models achieve these results at less than 1/10th of the computational cost incurred by the operational GEFS system.

This paper introduces a public dataset of 1.4 million procedurally-generated bicycle designs represented parametrically, as JSON files, and as rasterized images. The dataset is created through the use of a rendering engine which harnesses the BikeCAD software to generate vector graphics from parametric designs. This rendering engine is discussed in the paper and also released publicly alongside the dataset. Though this dataset has numerous applications, a principal motivation is the need to train cross-modal predictive models between parametric and image-based design representations. For example, we demonstrate that a predictive model can be trained to accurately estimate Contrastive Language-Image Pretraining (CLIP) embeddings from a parametric representation directly. This allows similarity relations to be established between parametric bicycle designs and text strings or reference images. Trained predictive models are also made public. The dataset joins the BIKED dataset family which includes thousands of mixed-representation human-designed bicycle models and several datasets quantifying design performance. The code and dataset can be found at: https://github.com/Lyleregenwetter/BIKED_multimodal/tree/main

Counterfactual explanations are attracting significant attention due to the flourishing applications of machine learning models in consequential domains. A counterfactual plan consists of multiple possibilities to modify a given instance so that the model's prediction will be altered. As the predictive model can be updated subject to the future arrival of new data, a counterfactual plan may become ineffective or infeasible with respect to the future values of the model parameters. In this work, we study the counterfactual plans under model uncertainty, in which the distribution of the model parameters is partially prescribed using only the first- and second-moment information. First, we propose an uncertainty quantification tool to compute the lower and upper bounds of the probability of validity for any given counterfactual plan. We then provide corrective methods to adjust the counterfactual plan to improve the validity measure. The numerical experiments validate our bounds and demonstrate that our correction increases the robustness of the counterfactual plans in different real-world datasets.

Predicting not only the target but also an accurate measure of uncertainty is important for many machine learning applications and in particular safety-critical ones. In this work we study the calibration of uncertainty prediction for regression tasks which often arise in real-world systems. We show that the existing definition for calibration of a regression uncertainty [Kuleshov et al. 2018] has severe limitations in distinguishing informative from non-informative uncertainty predictions. We propose a new definition that escapes this caveat and an evaluation method using a simple histogram-based approach. Our method clusters examples with similar uncertainty prediction and compares the prediction with the empirical uncertainty on these examples. We also propose a simple, scaling-based calibration method that preforms as well as much more complex ones. We show results on both a synthetic, controlled problem and on the object detection bounding-box regression task using the COCO and KITTI datasets.

Recently, Visual Autoregressive (VAR) Models introduced a groundbreaking advancement in the field of image generation, offering a scalable approach through a coarse-to-fine "next-scale prediction" paradigm. However, the state-of-the-art algorithm of VAR models in [Tian, Jiang, Yuan, Peng and Wang, NeurIPS 2024] takes O(n^4) time, which is computationally inefficient. In this work, we analyze the computational limits and efficiency criteria of VAR Models through a fine-grained complexity lens. Our key contribution is identifying the conditions under which VAR computations can achieve sub-quadratic time complexity. Specifically, we establish a critical threshold for the norm of input matrices used in VAR attention mechanisms. Above this threshold, assuming the Strong Exponential Time Hypothesis (SETH) from fine-grained complexity theory, a sub-quartic time algorithm for VAR models is impossible. To substantiate our theoretical findings, we present efficient constructions leveraging low-rank approximations that align with the derived criteria. This work initiates the study of the computational efficiency of the VAR model from a theoretical perspective. Our technique will shed light on advancing scalable and efficient image generation in VAR frameworks.

In recent years, generative pre-trained paradigms such as Large Language Models (LLMs) and Large Vision Models (LVMs) have achieved revolutionary advancements and widespread real-world applications. Particularly, the emergence of pre-trained LLMs-based temporal works, compared to previous deep model approaches, has demonstrated superior generalization and robustness, showcasing the potential of generative pre-trained paradigms as foundation models for time series. However, those LLMs-based works mainly focus on cross-modal research, i.e., leveraging the language capabilities of LLMs in time series contexts. Although they have achieved impressive performance, there still exist the issues of concept drift caused by differences in data distribution and inflexibility caused by misalignment of dimensions. To this end, inspired by recent work on LVMs, we reconsider the paradigm of time series modeling. In this paper, we comprehensively explore, for the first time, the effectiveness and superiority of the Generative Pre-trained Diffusion (GPD) paradigm in real-world multivariate time series forecasting (TSF). Specifically, to mitigate performance bias introduced by sophisticated networks, we propose a straightforward MLP diffusion network for unconditional modeling of time series. Then we employ a zero-shot and tuning-free method to predict (generate) future data using historical data as prompts. The GPD paradigm is established on the time series modality, effectively preventing the phenomenon of concept drift, and enabling flexible forecasting of arbitrary lengths. We demonstrate that the GPD paradigm achieves comprehensive performance and generalization comparable to current SOTA LLM-based and deep model paradigms on mainstream benchmarks and various TSF tasks. Extensive experiments validate the potential of the GPD paradigm and its assistance in future related research.

Self-supervised pre-training bears potential to generate expressive representations without human annotation. Most pre-training in Earth observation (EO) are based on ImageNet or medium-size, labeled remote sensing (RS) datasets. We share an unlabeled RS dataset SSL4EO-S12 (Self-Supervised Learning for Earth Observation - Sentinel-1/2) to assemble a large-scale, global, multimodal, and multi-seasonal corpus of satellite imagery from the ESA Sentinel-1 \& -2 satellite missions. For EO applications we demonstrate SSL4EO-S12 to succeed in self-supervised pre-training for a set of methods: MoCo-v2, DINO, MAE, and data2vec. Resulting models yield downstream performance close to, or surpassing accuracy measures of supervised learning. In addition, pre-training on SSL4EO-S12 excels compared to existing datasets. We make openly available the dataset, related source code, and pre-trained models at https://github.com/zhu-xlab/SSL4EO-S12.

Conformal prediction is a theoretically grounded framework for constructing predictive intervals. We study conformal prediction with missing values in the covariates -- a setting that brings new challenges to uncertainty quantification. We first show that the marginal coverage guarantee of conformal prediction holds on imputed data for any missingness distribution and almost all imputation functions. However, we emphasize that the average coverage varies depending on the pattern of missing values: conformal methods tend to construct prediction intervals that under-cover the response conditionally to some missing patterns. This motivates our novel generalized conformalized quantile regression framework, missing data augmentation, which yields prediction intervals that are valid conditionally to the patterns of missing values, despite their exponential number. We then show that a universally consistent quantile regression algorithm trained on the imputed data is Bayes optimal for the pinball risk, thus achieving valid coverage conditionally to any given data point. Moreover, we examine the case of a linear model, which demonstrates the importance of our proposal in overcoming the heteroskedasticity induced by missing values. Using synthetic and data from critical care, we corroborate our theory and report improved performance of our methods.

The ever-growing ecosystem of LLMs has posed a challenge in selecting the most appropriate pre-trained model to fine-tune amidst a sea of options. Given constrained resources, fine-tuning all models and making selections afterward is unrealistic. In this work, we formulate this resource-constrained selection task into predicting fine-tuning performance and illustrate its natural connection with scaling laws. Unlike pre-training, We find that the fine-tuning scaling curve includes not just the well-known "power phase" but also the previously unobserved "pre-power phase". We also explain why existing scaling laws fail to capture this phase transition phenomenon both theoretically and empirically. To address this, we introduce the concept of "pre-learned data size" into our rectified scaling law, which overcomes theoretical limitations and fits experimental results much better. By leveraging our law, we propose a novel LLM selection algorithm that selects the near-optimal model with hundreds of times less resource consumption, while other methods may provide negatively correlated selection.

This paper introduces PDEformer, a neural solver for partial differential equations (PDEs) capable of simultaneously addressing various types of PDEs. We advocate representing the PDE in the form of a computational graph, facilitating the seamless integration of both symbolic and numerical information inherent in a PDE. A graph Transformer and an implicit neural representation (INR) are employed to generate mesh-free predicted solutions. Following pretraining on data exhibiting a certain level of diversity, our model achieves zero-shot accuracies on benchmark datasets that surpass those of adequately trained expert models. Additionally, PDEformer demonstrates promising results in the inverse problem of PDE coefficient recovery.

We propose ScaledGD(\lambda), a preconditioned gradient descent method to tackle the low-rank matrix sensing problem when the true rank is unknown, and when the matrix is possibly ill-conditioned. Using overparametrized factor representations, ScaledGD(\lambda) starts from a small random initialization, and proceeds by gradient descent with a specific form of damped preconditioning to combat bad curvatures induced by overparameterization and ill-conditioning. At the expense of light computational overhead incurred by preconditioners, ScaledGD(\lambda) is remarkably robust to ill-conditioning compared to vanilla gradient descent (GD) even with overprameterization. Specifically, we show that, under the Gaussian design, ScaledGD(\lambda) converges to the true low-rank matrix at a constant linear rate after a small number of iterations that scales only logarithmically with respect to the condition number and the problem dimension. This significantly improves over the convergence rate of vanilla GD which suffers from a polynomial dependency on the condition number. Our work provides evidence on the power of preconditioning in accelerating the convergence without hurting generalization in overparameterized learning.

While scaling laws provide a reliable methodology for predicting train loss across compute scales for a single data distribution, less is known about how these predictions should change as we change the distribution. In this paper, we derive a strategy for predicting one loss from another and apply it to predict across different pre-training datasets and from pre-training data to downstream task data. Our predictions extrapolate well even at 20x the largest FLOP budget used to fit the curves. More precisely, we find that there are simple shifted power law relationships between (1) the train losses of two models trained on two separate datasets when the models are paired by training compute (train-to-train), (2) the train loss and the test loss on any downstream distribution for a single model (train-to-test), and (3) the test losses of two models trained on two separate train datasets (test-to-test). The results hold up for pre-training datasets that differ substantially (some are entirely code and others have no code at all) and across a variety of downstream tasks. Finally, we find that in some settings these shifted power law relationships can yield more accurate predictions than extrapolating single-dataset scaling laws.

Accurately predicting the future would be an important milestone in the capabilities of artificial intelligence. However, research on the ability of large language models to provide probabilistic predictions about future events remains nascent. To empirically test this ability, we enrolled OpenAI's state-of-the-art large language model, GPT-4, in a three-month forecasting tournament hosted on the Metaculus platform. The tournament, running from July to October 2023, attracted 843 participants and covered diverse topics including Big Tech, U.S. politics, viral outbreaks, and the Ukraine conflict. Focusing on binary forecasts, we show that GPT-4's probabilistic forecasts are significantly less accurate than the median human-crowd forecasts. We find that GPT-4's forecasts did not significantly differ from the no-information forecasting strategy of assigning a 50% probability to every question. We explore a potential explanation, that GPT-4 might be predisposed to predict probabilities close to the midpoint of the scale, but our data do not support this hypothesis. Overall, we find that GPT-4 significantly underperforms in real-world predictive tasks compared to median human-crowd forecasts. A potential explanation for this underperformance is that in real-world forecasting tournaments, the true answers are genuinely unknown at the time of prediction; unlike in other benchmark tasks like professional exams or time series forecasting, where strong performance may at least partly be due to the answers being memorized from the training data. This makes real-world forecasting tournaments an ideal environment for testing the generalized reasoning and prediction capabilities of artificial intelligence going forward.

Pre-training a large transformer model on a massive amount of unlabeled data and fine-tuning it on labeled datasets for diverse downstream tasks has proven to be a successful strategy, for a variety of vision and natural language processing tasks. However, direct fine-tuning of the pre-trained model may be suboptimal if there exist large discrepancies across data domains for pre-training and fine-tuning. To tackle this issue, several previous studies have proposed further pre-training strategies, where we continue to pre-train the model on the target unlabeled dataset before fine-tuning. However, all of them solely focus on language models and we empirically find that a Vision Transformer is vulnerable to overfitting as we continue to pretrain the model on target unlabeled data. In order to tackle this limitation, we propose self-distillation as a regularization for a further pre-training stage. Specifically, we first further pre-train the initial pre-trained model on the target unlabeled data and then consider it as a teacher for self-distillation. Then we take the same initial pre-trained model as a student and enforce its hidden representations to be close to those of the teacher while optimizing the student with a masked auto-encoding objective. We empirically validate the efficacy of self-distillation on a variety of benchmark datasets for image and text classification tasks. Experimentally, we show that our proposed method outperforms all the relevant baselines. Theoretically, we analyze the proposed method with a simplified model to understand how self-distillation for further pre-training can potentially help improve the performance of the downstream tasks.

Shampoo is an online and stochastic optimization algorithm belonging to the AdaGrad family of methods for training neural networks. It constructs a block-diagonal preconditioner where each block consists of a coarse Kronecker product approximation to full-matrix AdaGrad for each parameter of the neural network. In this work, we provide a complete description of the algorithm as well as the performance optimizations that our implementation leverages to train deep networks at-scale in PyTorch. Our implementation enables fast multi-GPU distributed data-parallel training by distributing the memory and computation associated with blocks of each parameter via PyTorch's DTensor data structure and performing an AllGather primitive on the computed search directions at each iteration. This major performance enhancement enables us to achieve at most a 10% performance reduction in per-step wall-clock time compared against standard diagonal-scaling-based adaptive gradient methods. We validate our implementation by performing an ablation study on training ImageNet ResNet50, demonstrating Shampoo's superiority over standard training recipes with minimal hyperparameter tuning.

Low precision training and inference affect both the quality and cost of language models, but current scaling laws do not account for this. In this work, we devise "precision-aware" scaling laws for both training and inference. We propose that training in lower precision reduces the model's "effective parameter count," allowing us to predict the additional loss incurred from training in low precision and post-train quantization. For inference, we find that the degradation introduced by post-training quantization increases as models are trained on more data, eventually making additional pretraining data actively harmful. For training, our scaling laws allow us to predict the loss of a model with different parts in different precisions, and suggest that training larger models in lower precision may be compute optimal. We unify the scaling laws for post and pretraining quantization to arrive at a single functional form that predicts degradation from training and inference in varied precisions. We fit on over 465 pretraining runs and validate our predictions on model sizes up to 1.7B parameters trained on up to 26B tokens.

Language model pretraining involves training on extensive corpora, where data quality plays a pivotal role. In this work, we aim to directly estimate the contribution of data during pretraining and select pretraining data in an efficient manner. Specifically, we draw inspiration from recent findings showing that compression efficiency (i.e., the normalized loss) of diverse models on certain text correlates strongly with their downstream performance, when the text domain aligns with the downstream benchmark (Huang et al., 2024). Building on this observation, we hypothesize that data on which model losses are predictive of downstream abilities also contribute effectively to learning. To leverage this insight, we introduce data selection based on data's Predictive strength (Preselect), a lightweight and efficient data selection method that requires training and deploying only a fastText-based scorer. Through comprehensive experiments with 1B and 3B parameter models, we demonstrate that models trained on 30B tokens selected with PreSelect surpasses the performance of a vanilla baseline trained on 300B tokens, achieving a 10x reduction in compute requirements. Furthermore, PreSelect significantly outperforms other competitive data selection baselines, such as DCLM and FineWeb-Edu on a scale of 3B models trained on 100B tokens. We open-source our trained data selection scorer along with the curated datasets at https://github.com/hkust-nlp/PreSelect.

Scaling data and compute is critical to the success of machine learning. However, scaling demands predictability: we want methods to not only perform well with more compute or data, but also have their performance be predictable from small-scale runs, without running the large-scale experiment. In this paper, we show that value-based off-policy RL methods are predictable despite community lore regarding their pathological behavior. First, we show that data and compute requirements to attain a given performance level lie on a Pareto frontier, controlled by the updates-to-data (UTD) ratio. By estimating this frontier, we can predict this data requirement when given more compute, and this compute requirement when given more data. Second, we determine the optimal allocation of a total resource budget across data and compute for a given performance and use it to determine hyperparameters that maximize performance for a given budget. Third, this scaling behavior is enabled by first estimating predictable relationships between hyperparameters, which is used to manage effects of overfitting and plasticity loss unique to RL. We validate our approach using three algorithms: SAC, BRO, and PQL on DeepMind Control, OpenAI gym, and IsaacGym, when extrapolating to higher levels of data, compute, budget, or performance.

This paper challenges the recent paradigm in atomic property prediction that links progress to growing dataset sizes and computational resources. We show that pretraining on a carefully selected, task-relevant dataset can match or even surpass large-scale pretraining, while using as little as 1/24th of the computational cost. We introduce the Chemical Similarity Index (CSI), a novel metric inspired by computer vision's Fr\'echet Inception Distance, for molecular graphs which quantifies the alignment between upstream pretraining datasets and downstream tasks. By selecting the most relevant dataset with minimal CSI distance, we show that models pretrained on a smaller, focused dataset consistently outperform those pretrained on massive, mixed datasets such as JMP, even when those larger datasets include the relevant dataset. Counterintuitively, we also find that indiscriminately adding more data can degrade model performance when the additional data poorly aligns with the task at hand. Our findings highlight that quality often outperforms quantity in pretraining for atomic property prediction.

Popular approaches for quantifying predictive uncertainty in deep neural networks often involve distributions over weights or multiple models, for instance via Markov Chain sampling, ensembling, or Monte Carlo dropout. These techniques usually incur overhead by having to train multiple model instances or do not produce very diverse predictions. This comprehensive and extensive survey aims to familiarize the reader with an alternative class of models based on the concept of Evidential Deep Learning: For unfamiliar data, they aim to admit "what they don't know", and fall back onto a prior belief. Furthermore, they allow uncertainty estimation in a single model and forward pass by parameterizing distributions over distributions. This survey recapitulates existing works, focusing on the implementation in a classification setting, before surveying the application of the same paradigm to regression. We also reflect on the strengths and weaknesses compared to other existing methods and provide the most fundamental derivations using a unified notation to aid future research.

Data-driven modeling based on machine learning (ML) is showing enormous potential for weather forecasting. Rapid progress has been made with impressive results for some applications. The uptake of ML methods could be a game-changer for the incremental progress in traditional numerical weather prediction (NWP) known as the 'quiet revolution' of weather forecasting. The computational cost of running a forecast with standard NWP systems greatly hinders the improvements that can be made from increasing model resolution and ensemble sizes. An emerging new generation of ML models, developed using high-quality reanalysis datasets like ERA5 for training, allow forecasts that require much lower computational costs and that are highly-competitive in terms of accuracy. Here, we compare for the first time ML-generated forecasts with standard NWP-based forecasts in an operational-like context, initialized from the same initial conditions. Focusing on deterministic forecasts, we apply common forecast verification tools to assess to what extent a data-driven forecast produced with one of the recently developed ML models (PanguWeather) matches the quality and attributes of a forecast from one of the leading global NWP systems (the ECMWF IFS). The results are very promising, with comparable skill for both global metrics and extreme events, when verified against both the operational analysis and synoptic observations. Increasing forecast smoothness and bias drift with forecast lead time are identified as current drawbacks of ML-based forecasts. A new NWP paradigm is emerging relying on inference from ML models and state-of-the-art analysis and reanalysis datasets for forecast initialization and model training.

Traditionally, data selection has been studied in settings where all samples from prospective sources are fully revealed to a machine learning developer. However, in practical data exchange scenarios, data providers often reveal only a limited subset of samples before an acquisition decision is made. Recently, there have been efforts to fit scaling laws that predict model performance at any size and data source composition using the limited available samples. However, these scaling functions are black-box, computationally expensive to fit, highly susceptible to overfitting, or/and difficult to optimize for data selection. This paper proposes a framework called <projektor>, which predicts model performance and supports data selection decisions based on partial samples of prospective data sources. Our approach distinguishes itself from existing work by introducing a novel *two-stage* performance inference process. In the first stage, we leverage the Optimal Transport distance to predict the model's performance for any data mixture ratio within the range of disclosed data sizes. In the second stage, we extrapolate the performance to larger undisclosed data sizes based on a novel parameter-free mapping technique inspired by neural scaling laws. We further derive an efficient gradient-based method to select data sources based on the projected model performance. Evaluation over a diverse range of applications demonstrates that <projektor> significantly improves existing performance scaling approaches in terms of both the accuracy of performance inference and the computation costs associated with constructing the performance predictor. Also, <projektor> outperforms by a wide margin in data selection effectiveness compared to a range of other off-the-shelf solutions.

This paper studies the prediction of a target z from a pair of random variables (x,y), where the ground-truth predictor is additive E[z mid x,y] = f_star(x) +g_{star}(y). We study the performance of empirical risk minimization (ERM) over functions f+g, f in F and g in G, fit on a given training distribution, but evaluated on a test distribution which exhibits covariate shift. We show that, when the class F is "simpler" than G (measured, e.g., in terms of its metric entropy), our predictor is more resilient to heterogenous covariate shifts in which the shift in x is much greater than that in y. These results rely on a novel H\"older style inequality for the Dudley integral which may be of independent interest. Moreover, we corroborate our theoretical findings with experiments demonstrating improved resilience to shifts in "simpler" features across numerous domains.

Often we wish to predict a large number of variables that depend on each other as well as on other observed variables. Structured prediction methods are essentially a combination of classification and graphical modeling, combining the ability of graphical models to compactly model multivariate data with the ability of classification methods to perform prediction using large sets of input features. This tutorial describes conditional random fields, a popular probabilistic method for structured prediction. CRFs have seen wide application in natural language processing, computer vision, and bioinformatics. We describe methods for inference and parameter estimation for CRFs, including practical issues for implementing large scale CRFs. We do not assume previous knowledge of graphical modeling, so this tutorial is intended to be useful to practitioners in a wide variety of fields.

Large-scale pre-trained models (PTMs) such as BERT and GPT have recently achieved great success and become a milestone in the field of artificial intelligence (AI). Owing to sophisticated pre-training objectives and huge model parameters, large-scale PTMs can effectively capture knowledge from massive labeled and unlabeled data. By storing knowledge into huge parameters and fine-tuning on specific tasks, the rich knowledge implicitly encoded in huge parameters can benefit a variety of downstream tasks, which has been extensively demonstrated via experimental verification and empirical analysis. It is now the consensus of the AI community to adopt PTMs as backbone for downstream tasks rather than learning models from scratch. In this paper, we take a deep look into the history of pre-training, especially its special relation with transfer learning and self-supervised learning, to reveal the crucial position of PTMs in the AI development spectrum. Further, we comprehensively review the latest breakthroughs of PTMs. These breakthroughs are driven by the surge of computational power and the increasing availability of data, towards four important directions: designing effective architectures, utilizing rich contexts, improving computational efficiency, and conducting interpretation and theoretical analysis. Finally, we discuss a series of open problems and research directions of PTMs, and hope our view can inspire and advance the future study of PTMs.

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.

Global medium-range weather forecasting is critical to decision-making across many social and economic domains. Traditional numerical weather prediction uses increased compute resources to improve forecast accuracy, but cannot directly use historical weather data to improve the underlying model. We introduce a machine learning-based method called "GraphCast", which can be trained directly from reanalysis data. It predicts hundreds of weather variables, over 10 days at 0.25 degree resolution globally, in under one minute. We show that GraphCast significantly outperforms the most accurate operational deterministic systems on 90% of 1380 verification targets, and its forecasts support better severe event prediction, including tropical cyclones, atmospheric rivers, and extreme temperatures. GraphCast is a key advance in accurate and efficient weather forecasting, and helps realize the promise of machine learning for modeling complex dynamical systems.

When solving inverse problems, it is increasingly popular to use pre-trained diffusion models as plug-and-play priors. This framework can accommodate different forward models without re-training while preserving the generative capability of diffusion models. Despite their success in many imaging inverse problems, most existing methods rely on privileged information such as derivative, pseudo-inverse, or full knowledge about the forward model. This reliance poses a substantial limitation that restricts their use in a wide range of problems where such information is unavailable, such as in many scientific applications. To address this issue, we propose Ensemble Kalman Diffusion Guidance (EnKG) for diffusion models, a derivative-free approach that can solve inverse problems by only accessing forward model evaluations and a pre-trained diffusion model prior. We study the empirical effectiveness of our method across various inverse problems, including scientific settings such as inferring fluid flows and astronomical objects, which are highly non-linear inverse problems that often only permit black-box access to the forward model.

We present Natural Gradient Boosting (NGBoost), an algorithm for generic probabilistic prediction via gradient boosting. Typical regression models return a point estimate, conditional on covariates, but probabilistic regression models output a full probability distribution over the outcome space, conditional on the covariates. This allows for predictive uncertainty estimation -- crucial in applications like healthcare and weather forecasting. NGBoost generalizes gradient boosting to probabilistic regression by treating the parameters of the conditional distribution as targets for a multiparameter boosting algorithm. Furthermore, we show how the Natural Gradient is required to correct the training dynamics of our multiparameter boosting approach. NGBoost can be used with any base learner, any family of distributions with continuous parameters, and any scoring rule. NGBoost matches or exceeds the performance of existing methods for probabilistic prediction while offering additional benefits in flexibility, scalability, and usability. An open-source implementation is available at github.com/stanfordmlgroup/ngboost.

Recent studies indicate that kernel machines can often perform similarly or better than deep neural networks (DNNs) on small datasets. The interest in kernel machines has been additionally bolstered by the discovery of their equivalence to wide neural networks in certain regimes. However, a key feature of DNNs is their ability to scale the model size and training data size independently, whereas in traditional kernel machines model size is tied to data size. Because of this coupling, scaling kernel machines to large data has been computationally challenging. In this paper, we provide a way forward for constructing large-scale general kernel models, which are a generalization of kernel machines that decouples the model and data, allowing training on large datasets. Specifically, we introduce EigenPro 3.0, an algorithm based on projected dual preconditioned SGD and show scaling to model and data sizes which have not been possible with existing kernel methods.

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.

Accurate probabilistic predictions are essential for optimal decision making. While neural network miscalibration has been studied primarily in classification, we investigate this in the less-explored domain of regression. We conduct the largest empirical study to date to assess the probabilistic calibration of neural networks. We also analyze the performance of recalibration, conformal, and regularization methods to enhance probabilistic calibration. Additionally, we introduce novel differentiable recalibration and regularization methods, uncovering new insights into their effectiveness. Our findings reveal that regularization methods offer a favorable tradeoff between calibration and sharpness. Post-hoc methods exhibit superior probabilistic calibration, which we attribute to the finite-sample coverage guarantee of conformal prediction. Furthermore, we demonstrate that quantile recalibration can be considered as a specific case of conformal prediction. Our study is fully reproducible and implemented in a common code base for fair comparisons.

Although large pre-trained models of code have delivered significant advancements in various code processing tasks, there is an impediment to the wide and fluent adoption of these powerful models in software developers' daily workflow: these large models consume hundreds of megabytes of memory and run slowly on personal devices, which causes problems in model deployment and greatly degrades the user experience. It motivates us to propose Compressor, a novel approach that can compress the pre-trained models of code into extremely small models with negligible performance sacrifice. Our proposed method formulates the design of tiny models as simplifying the pre-trained model architecture: searching for a significantly smaller model that follows an architectural design similar to the original pre-trained model. Compressor proposes a genetic algorithm (GA)-based strategy to guide the simplification process. Prior studies found that a model with higher computational cost tends to be more powerful. Inspired by this insight, the GA algorithm is designed to maximize a model's Giga floating-point operations (GFLOPs), an indicator of the model computational cost, to satisfy the constraint of the target model size. Then, we use the knowledge distillation technique to train the small model: unlabelled data is fed into the large model and the outputs are used as labels to train the small model. We evaluate Compressor with two state-of-the-art pre-trained models, i.e., CodeBERT and GraphCodeBERT, on two important tasks, i.e., vulnerability prediction and clone detection. We use our method to compress pre-trained models to a size (3 MB), which is 160times smaller than the original size. The results show that compressed CodeBERT and GraphCodeBERT are 4.31times and 4.15times faster than the original model at inference, respectively. More importantly, ...

We introduce GLM-130B, a bilingual (English and Chinese) pre-trained language model with 130 billion parameters. It is an attempt to open-source a 100B-scale model at least as good as GPT-3 and unveil how models of such a scale can be successfully pre-trained. Over the course of this effort, we face numerous unexpected technical and engineering challenges, particularly on loss spikes and disconvergence. In this paper, we introduce the training process of GLM-130B including its design choices, training strategies for both efficiency and stability, and engineering efforts. The resultant GLM-130B model offers significant outperformance over GPT-3 175B on a wide range of popular English benchmarks while the performance advantage is not observed in OPT-175B and BLOOM-176B. It also consistently and significantly outperforms ERNIE TITAN 3.0 260B -- the largest Chinese language model -- across related benchmarks. Finally, we leverage a unique scaling property of GLM-130B to reach INT4 quantization, without quantization aware training and with almost no performance loss, making it the first among 100B-scale models. More importantly, the property allows its effective inference on 4timesRTX 3090 (24G) or 8timesRTX 2080 Ti (11G) GPUs, the most ever affordable GPUs required for using 100B-scale models. The GLM-130B model weights are publicly accessible and its code, training logs, related toolkit, and lessons learned are open-sourced at https://github.com/THUDM/GLM-130B .

While traditional machine learning can effectively tackle a wide range of problems, it primarily operates within a closed-world setting, which presents limitations when dealing with streaming data. As a solution, incremental learning emerges to address real-world scenarios involving new data's arrival. Recently, pre-training has made significant advancements and garnered the attention of numerous researchers. The strong performance of these pre-trained models (PTMs) presents a promising avenue for developing continual learning algorithms that can effectively adapt to real-world scenarios. Consequently, exploring the utilization of PTMs in incremental learning has become essential. This paper introduces a pre-trained model-based continual learning toolbox known as PILOT. On the one hand, PILOT implements some state-of-the-art class-incremental learning algorithms based on pre-trained models, such as L2P, DualPrompt, and CODA-Prompt. On the other hand, PILOT also fits typical class-incremental learning algorithms (e.g., DER, FOSTER, and MEMO) within the context of pre-trained models to evaluate their effectiveness.

We address the problem of learning the dynamics of an unknown non-parametric system linking a target and a feature time series. The feature time series is measured on a sparse and irregular grid, while we have access to only a few points of the target time series. Once learned, we can use these dynamics to predict values of the target from the previous values of the feature time series. We frame this task as learning the solution map of a controlled differential equation (CDE). By leveraging the rich theory of signatures, we are able to cast this non-linear problem as a high-dimensional linear regression. We provide an oracle bound on the prediction error which exhibits explicit dependencies on the individual-specific sampling schemes. Our theoretical results are illustrated by simulations which show that our method outperforms existing algorithms for recovering the full time series while being computationally cheap. We conclude by demonstrating its potential on real-world epidemiological data.

Understanding why a model makes a certain prediction can be as crucial as the prediction's accuracy in many applications. However, the highest accuracy for large modern datasets is often achieved by complex models that even experts struggle to interpret, such as ensemble or deep learning models, creating a tension between accuracy and interpretability. In response, various methods have recently been proposed to help users interpret the predictions of complex models, but it is often unclear how these methods are related and when one method is preferable over another. To address this problem, we present a unified framework for interpreting predictions, SHAP (SHapley Additive exPlanations). SHAP assigns each feature an importance value for a particular prediction. Its novel components include: (1) the identification of a new class of additive feature importance measures, and (2) theoretical results showing there is a unique solution in this class with a set of desirable properties. The new class unifies six existing methods, notable because several recent methods in the class lack the proposed desirable properties. Based on insights from this unification, we present new methods that show improved computational performance and/or better consistency with human intuition than previous approaches.

Explainability methods for NLP systems encounter a version of the fundamental problem of causal inference: for a given ground-truth input text, we never truly observe the counterfactual texts necessary for isolating the causal effects of model representations on outputs. In response, many explainability methods make no use of counterfactual texts, assuming they will be unavailable. In this paper, we show that robust causal explainability methods can be created using approximate counterfactuals, which can be written by humans to approximate a specific counterfactual or simply sampled using metadata-guided heuristics. The core of our proposal is the Causal Proxy Model (CPM). A CPM explains a black-box model N because it is trained to have the same actual input/output behavior as N while creating neural representations that can be intervened upon to simulate the counterfactual input/output behavior of N. Furthermore, we show that the best CPM for N performs comparably to N in making factual predictions, which means that the CPM can simply replace N, leading to more explainable deployed models. Our code is available at https://github.com/frankaging/Causal-Proxy-Model.

Time series forecasting holds significant importance in many real-world dynamic systems and has been extensively studied. Unlike natural language process (NLP) and computer vision (CV), where a single large model can tackle multiple tasks, models for time series forecasting are often specialized, necessitating distinct designs for different tasks and applications. While pre-trained foundation models have made impressive strides in NLP and CV, their development in time series domains has been constrained by data sparsity. Recent studies have revealed that large language models (LLMs) possess robust pattern recognition and reasoning abilities over complex sequences of tokens. However, the challenge remains in effectively aligning the modalities of time series data and natural language to leverage these capabilities. In this work, we present Time-LLM, a reprogramming framework to repurpose LLMs for general time series forecasting with the backbone language models kept intact. We begin by reprogramming the input time series with text prototypes before feeding it into the frozen LLM to align the two modalities. To augment the LLM's ability to reason with time series data, we propose Prompt-as-Prefix (PaP), which enriches the input context and directs the transformation of reprogrammed input patches. The transformed time series patches from the LLM are finally projected to obtain the forecasts. Our comprehensive evaluations demonstrate that Time-LLM is a powerful time series learner that outperforms state-of-the-art, specialized forecasting models. Moreover, Time-LLM excels in both few-shot and zero-shot learning scenarios.

Generative models trained on internet-scale data are capable of generating novel and realistic texts, images, and videos. A natural next question is whether these models can advance science, for example by generating novel stable materials. Traditionally, models with explicit structures (e.g., graphs) have been used in modeling structural relationships in scientific data (e.g., atoms and bonds in crystals), but generating structures can be difficult to scale to large and complex systems. Another challenge in generating materials is the mismatch between standard generative modeling metrics and downstream applications. For instance, common metrics such as the reconstruction error do not correlate well with the downstream goal of discovering stable materials. In this work, we tackle the scalability challenge by developing a unified crystal representation that can represent any crystal structure (UniMat), followed by training a diffusion probabilistic model on these UniMat representations. Our empirical results suggest that despite the lack of explicit structure modeling, UniMat can generate high fidelity crystal structures from larger and more complex chemical systems, outperforming previous graph-based approaches under various generative modeling metrics. To better connect the generation quality of materials to downstream applications, such as discovering novel stable materials, we propose additional metrics for evaluating generative models of materials, including per-composition formation energy and stability with respect to convex hulls through decomposition energy from Density Function Theory (DFT). Lastly, we show that conditional generation with UniMat can scale to previously established crystal datasets with up to millions of crystals structures, outperforming random structure search (the current leading method for structure discovery) in discovering new stable materials.

When learning simulations for modeling physical phenomena in industrial designs, geometrical variabilities are of prime interest. While classical regression techniques prove effective for parameterized geometries, practical scenarios often involve the absence of shape parametrization during the inference stage, leaving us with only mesh discretizations as available data. Learning simulations from such mesh-based representations poses significant challenges, with recent advances relying heavily on deep graph neural networks to overcome the limitations of conventional machine learning approaches. Despite their promising results, graph neural networks exhibit certain drawbacks, including their dependency on extensive datasets and limitations in providing built-in predictive uncertainties or handling large meshes. In this work, we propose a machine learning method that do not rely on graph neural networks. Complex geometrical shapes and variations with fixed topology are dealt with using well-known mesh morphing onto a common support, combined with classical dimensionality reduction techniques and Gaussian processes. The proposed methodology can easily deal with large meshes without the need for explicit shape parameterization and provides crucial predictive uncertainties, which are essential for informed decision-making. In the considered numerical experiments, the proposed method is competitive with respect to existing graph neural networks, regarding training efficiency and accuracy of the predictions.

Accurate uncertainty measurement is a key step to building robust and reliable machine learning systems. Conformal prediction is a distribution-free uncertainty quantification algorithm popular for its ease of implementation, statistical coverage guarantees, and versatility for underlying forecasters. However, existing conformal prediction algorithms for time series are limited to single-step prediction without considering the temporal dependency. In this paper, we propose a Copula Conformal Prediction algorithm for multivariate, multi-step Time Series forecasting, CopulaCPTS. We prove that CopulaCPTS has finite sample validity guarantee. On several synthetic and real-world multivariate time series datasets, we show that CopulaCPTS produces more calibrated and sharp confidence intervals for multi-step prediction tasks than existing techniques.

Optimization in machine learning, both theoretical and applied, is presently dominated by first-order gradient methods such as stochastic gradient descent. Second-order optimization methods, that involve second derivatives and/or second order statistics of the data, are far less prevalent despite strong theoretical properties, due to their prohibitive computation, memory and communication costs. In an attempt to bridge this gap between theoretical and practical optimization, we present a scalable implementation of a second-order preconditioned method (concretely, a variant of full-matrix Adagrad), that along with several critical algorithmic and numerical improvements, provides significant convergence and wall-clock time improvements compared to conventional first-order methods on state-of-the-art deep models. Our novel design effectively utilizes the prevalent heterogeneous hardware architecture for training deep models, consisting of a multicore CPU coupled with multiple accelerator units. We demonstrate superior performance compared to state-of-the-art on very large learning tasks such as machine translation with Transformers, language modeling with BERT, click-through rate prediction on Criteo, and image classification on ImageNet with ResNet-50.

The polygon mesh representation of 3D data exhibits great flexibility, fast rendering speed, and storage efficiency, which is widely preferred in various applications. However, given its unstructured graph representation, the direct generation of high-fidelity 3D meshes is challenging. Fortunately, with a pre-defined ordering strategy, 3D meshes can be represented as sequences, and the generation process can be seamlessly treated as an auto-regressive problem. In this paper, we validate the Neural Coordinate Field (NeurCF), an explicit coordinate representation with implicit neural embeddings, is a simple-yet-effective representation for large-scale sequential mesh modeling. After that, we present MeshXL, a family of generative pre-trained auto-regressive models, which addresses the process of 3D mesh generation with modern large language model approaches. Extensive experiments show that MeshXL is able to generate high-quality 3D meshes, and can also serve as foundation models for various down-stream applications.

Predicting simple function classes has been widely used as a testbed for developing theory and understanding of the trained Transformer's in-context learning (ICL) ability. In this paper, we revisit the training of Transformers on linear regression tasks, and different from all the existing literature, we consider a bi-objective prediction task of predicting both the conditional expectation E[Y|X] and the conditional variance Var(Y|X). This additional uncertainty quantification objective provides a handle to (i) better design out-of-distribution experiments to distinguish ICL from in-weight learning (IWL) and (ii) make a better separation between the algorithms with and without using the prior information of the training distribution. Theoretically, we show that the trained Transformer reaches near Bayes-optimum, suggesting the usage of the information of the training distribution. Our method can be extended to other cases. Specifically, with the Transformer's context window S, we prove a generalization bound of mathcal{O}(min{S, T/(n T)}) on n tasks with sequences of length T, providing sharper analysis compared to previous results of mathcal{O}(1/n). Empirically, we illustrate that while the trained Transformer behaves as the Bayes-optimal solution as a natural consequence of supervised training in distribution, it does not necessarily perform a Bayesian inference when facing task shifts, in contrast to the equivalence between these two proposed in many existing literature. We also demonstrate the trained Transformer's ICL ability over covariates shift and prompt-length shift and interpret them as a generalization over a meta distribution.

We present an online post-hoc calibration method, called Online Platt Scaling (OPS), which combines the Platt scaling technique with online logistic regression. We demonstrate that OPS smoothly adapts between i.i.d. and non-i.i.d. settings with distribution drift. Further, in scenarios where the best Platt scaling model is itself miscalibrated, we enhance OPS by incorporating a recently developed technique called calibeating to make it more robust. Theoretically, our resulting OPS+calibeating method is guaranteed to be calibrated for adversarial outcome sequences. Empirically, it is effective on a range of synthetic and real-world datasets, with and without distribution drifts, achieving superior performance without hyperparameter tuning. Finally, we extend all OPS ideas to the beta scaling method.

Designing robust and accurate predictive models for stock price prediction has been an active area of research for a long time. While on one side, the supporters of the efficient market hypothesis claim that it is impossible to forecast stock prices accurately, many researchers believe otherwise. There exist propositions in the literature that have demonstrated that if properly designed and optimized, predictive models can very accurately and reliably predict future values of stock prices. This paper presents a suite of deep learning based models for stock price prediction. We use the historical records of the NIFTY 50 index listed in the National Stock Exchange of India, during the period from December 29, 2008 to July 31, 2020, for training and testing the models. Our proposition includes two regression models built on convolutional neural networks and three long and short term memory network based predictive models. To forecast the open values of the NIFTY 50 index records, we adopted a multi step prediction technique with walk forward validation. In this approach, the open values of the NIFTY 50 index are predicted on a time horizon of one week, and once a week is over, the actual index values are included in the training set before the model is trained again, and the forecasts for the next week are made. We present detailed results on the forecasting accuracies for all our proposed models. The results show that while all the models are very accurate in forecasting the NIFTY 50 open values, the univariate encoder decoder convolutional LSTM with the previous two weeks data as the input is the most accurate model. On the other hand, a univariate CNN model with previous one week data as the input is found to be the fastest model in terms of its execution speed.

Recent research in offline reinforcement learning (RL) has demonstrated that return-conditioned supervised learning is a powerful paradigm for decision-making problems. While promising, return conditioning is limited to training data labeled with rewards and therefore faces challenges in learning from unsupervised data. In this work, we aim to utilize generalized future conditioning to enable efficient unsupervised pretraining from reward-free and sub-optimal offline data. We propose Pretrained Decision Transformer (PDT), a conceptually simple approach for unsupervised RL pretraining. PDT leverages future trajectory information as a privileged context to predict actions during training. The ability to make decisions based on both present and future factors enhances PDT's capability for generalization. Besides, this feature can be easily incorporated into a return-conditioned framework for online finetuning, by assigning return values to possible futures and sampling future embeddings based on their respective values. Empirically, PDT outperforms or performs on par with its supervised pretraining counterpart, especially when dealing with sub-optimal data. Further analysis reveals that PDT can extract diverse behaviors from offline data and controllably sample high-return behaviors by online finetuning. Code is available at here.

Large pre-trained models, or foundation models, have shown impressive performance when adapted to a variety of downstream tasks, often out-performing specialized models. Hypernetworks, neural networks that generate some or all of the parameters of another neural network, have become an increasingly important technique for conditioning and generalizing implicit neural representations (INRs), which represent signals or objects such as audio or 3D shapes using a neural network. However, despite the potential benefits of incorporating foundation models in hypernetwork methods, this research direction has not been investigated, likely due to the dissimilarity of the weight generation task with other visual tasks. To address this gap, we (1) show how foundation models can improve hypernetworks with Transformer-based architectures, (2) provide an empirical analysis of the benefits of foundation models for hypernetworks through the lens of the generalizable INR task, showing that leveraging foundation models improves performance, generalizability, and data efficiency across a variety of algorithms and modalities. We also provide further analysis in examining the design space of foundation model-based hypernetworks, including examining the choice of foundation models, algorithms, and the effect of scaling foundation models.

Recent progress in neural forecasting accelerated improvements in the performance of large-scale forecasting systems. Yet, long-horizon forecasting remains a very difficult task. Two common challenges afflicting the task are the volatility of the predictions and their computational complexity. We introduce N-HiTS, a model which addresses both challenges by incorporating novel hierarchical interpolation and multi-rate data sampling techniques. These techniques enable the proposed method to assemble its predictions sequentially, emphasizing components with different frequencies and scales while decomposing the input signal and synthesizing the forecast. We prove that the hierarchical interpolation technique can efficiently approximate arbitrarily long horizons in the presence of smoothness. Additionally, we conduct extensive large-scale dataset experiments from the long-horizon forecasting literature, demonstrating the advantages of our method over the state-of-the-art methods, where N-HiTS provides an average accuracy improvement of almost 20% over the latest Transformer architectures while reducing the computation time by an order of magnitude (50 times). Our code is available at bit.ly/3VA5DoT

Machine learning for differential equations paves the way for computationally efficient alternatives to numerical solvers, with potentially broad impacts in science and engineering. Though current algorithms typically require simulated training data tailored to a given setting, one may instead wish to learn useful information from heterogeneous sources, or from real dynamical systems observations that are messy or incomplete. In this work, we learn general-purpose representations of PDEs from heterogeneous data by implementing joint embedding methods for self-supervised learning (SSL), a framework for unsupervised representation learning that has had notable success in computer vision. Our representation outperforms baseline approaches to invariant tasks, such as regressing the coefficients of a PDE, while also improving the time-stepping performance of neural solvers. We hope that our proposed methodology will prove useful in the eventual development of general-purpose foundation models for PDEs.

Efficient numerical solvers for partial differential equations empower science and engineering. One of the commonly employed numerical solvers is the preconditioned conjugate gradient (PCG) algorithm which can solve large systems to a given precision level. One challenge in PCG solvers is the selection of preconditioners, as different problem-dependent systems can benefit from different preconditioners. We present a new method to introduce inductive bias in preconditioning conjugate gradient algorithm. Given a system matrix and a set of solution vectors arise from an underlying distribution, we train a graph neural network to obtain an approximate decomposition to the system matrix to be used as a preconditioner in the context of PCG solvers. We conduct extensive experiments to demonstrate the efficacy and generalizability of our proposed approach in solving various 2D and 3D linear second-order PDEs.

In this paper, we introduce a novel theoretical framework for multi-task regression, applying random matrix theory to provide precise performance estimations, under high-dimensional, non-Gaussian data distributions. We formulate a multi-task optimization problem as a regularization technique to enable single-task models to leverage multi-task learning information. We derive a closed-form solution for multi-task optimization in the context of linear models. Our analysis provides valuable insights by linking the multi-task learning performance to various model statistics such as raw data covariances, signal-generating hyperplanes, noise levels, as well as the size and number of datasets. We finally propose a consistent estimation of training and testing errors, thereby offering a robust foundation for hyperparameter optimization in multi-task regression scenarios. Experimental validations on both synthetic and real-world datasets in regression and multivariate time series forecasting demonstrate improvements on univariate models, incorporating our method into the training loss and thus leveraging multivariate information.

Conformal prediction has shown spurring performance in constructing statistically rigorous prediction sets for arbitrary black-box machine learning models, assuming the data is exchangeable. However, even small adversarial perturbations during the inference can violate the exchangeability assumption, challenge the coverage guarantees, and result in a subsequent decline in empirical coverage. In this work, we propose a certifiably robust learning-reasoning conformal prediction framework (COLEP) via probabilistic circuits, which comprise a data-driven learning component that trains statistical models to learn different semantic concepts, and a reasoning component that encodes knowledge and characterizes the relationships among the trained models for logic reasoning. To achieve exact and efficient reasoning, we employ probabilistic circuits (PCs) within the reasoning component. Theoretically, we provide end-to-end certification of prediction coverage for COLEP in the presence of bounded adversarial perturbations. We also provide certified coverage considering the finite size of the calibration set. Furthermore, we prove that COLEP achieves higher prediction coverage and accuracy over a single model as long as the utilities of knowledge models are non-trivial. Empirically, we show the validity and tightness of our certified coverage, demonstrating the robust conformal prediction of COLEP on various datasets, including GTSRB, CIFAR10, and AwA2. We show that COLEP achieves up to 12% improvement in certified coverage on GTSRB, 9% on CIFAR-10, and 14% on AwA2.

Lattices are architected metamaterials whose properties strongly depend on their geometrical design. The analogy between lattices and graphs enables the use of graph neural networks (GNNs) as a faster surrogate model compared to traditional methods such as finite element modelling. In this work, we generate a big dataset of structure-property relationships for strut-based lattices. The dataset is made available to the community which can fuel the development of methods anchored in physical principles for the fitting of fourth-order tensors. In addition, we present a higher-order GNN model trained on this dataset. The key features of the model are (i) SE(3) equivariance, and (ii) consistency with the thermodynamic law of conservation of energy. We compare the model to non-equivariant models based on a number of error metrics and demonstrate its benefits in terms of predictive performance and reduced training requirements. Finally, we demonstrate an example application of the model to an architected material design task. The methods which we developed are applicable to fourth-order tensors beyond elasticity such as piezo-optical tensor etc.

The deep neural networks used in modern computer vision systems require enormous image datasets to train them. These carefully-curated datasets typically have a million or more images, across a thousand or more distinct categories. The process of creating and curating such a dataset is a monumental undertaking, demanding extensive effort and labelling expense and necessitating careful navigation of technical and social issues such as label accuracy, copyright ownership, and content bias. What if we had a way to harness the power of large image datasets but with few or none of the major issues and concerns currently faced? This paper extends the recent work of Kataoka et. al. (2020), proposing an improved pre-training dataset based on dynamically-generated fractal images. Challenging issues with large-scale image datasets become points of elegance for fractal pre-training: perfect label accuracy at zero cost; no need to store/transmit large image archives; no privacy/demographic bias/concerns of inappropriate content, as no humans are pictured; limitless supply and diversity of images; and the images are free/open-source. Perhaps surprisingly, avoiding these difficulties imposes only a small penalty in performance. Leveraging a newly-proposed pre-training task -- multi-instance prediction -- our experiments demonstrate that fine-tuning a network pre-trained using fractals attains 92.7-98.1% of the accuracy of an ImageNet pre-trained network.

In this paper, we present our novel systems developed for the SemEval-2024 hallucination detection task. Our investigation spans a range of strategies to compare model predictions with reference standards, encompassing diverse baselines, the refinement of pre-trained encoders through supervised learning, and an ensemble approaches utilizing several high-performing models. Through these explorations, we introduce three distinct methods that exhibit strong performance metrics. To amplify our training data, we generate additional training samples from unlabelled training subset. Furthermore, we provide a detailed comparative analysis of our approaches. Notably, our premier method achieved a commendable 9th place in the competition's model-agnostic track and 17th place in model-aware track, highlighting its effectiveness and potential.

Recent work has identified simple empirical scaling laws for language models, linking compute budget, dataset size, model size, and autoregressive modeling loss. The validity of these simple power laws across orders of magnitude in model scale provides compelling evidence that larger models are also more capable models. However, scaling up models under the constraints of hardware and infrastructure is no easy feat, and rapidly becomes a hard and expensive engineering problem. We investigate ways to tentatively cheat scaling laws, and train larger models for cheaper. We emulate an increase in effective parameters, using efficient approximations: either by doping the models with frozen random parameters, or by using fast structured transforms in place of dense linear layers. We find that the scaling relationship between test loss and compute depends only on the actual number of trainable parameters; scaling laws cannot be deceived by spurious parameters.

In recent years, language models have drastically grown in size, and the abilities of these models have been shown to improve with scale. The majority of recent scaling laws studies focused on high-compute high-parameter count settings, leaving the question of when these abilities begin to emerge largely unanswered. In this paper, we investigate whether the effects of pre-training can be observed when the problem size is reduced, modeling a smaller, reduced-vocabulary language. We show the benefits of pre-training with masked language modeling (MLM) objective in models as small as 1.25M parameters, and establish a strong correlation between pre-training perplexity and downstream performance (GLUE benchmark). We examine downscaling effects, extending scaling laws to models as small as ~1M parameters. At this scale, we observe a break of the power law for compute-optimal models and show that the MLM loss does not scale smoothly with compute-cost (FLOPs) below 2.2 times 10^{15} FLOPs. We also find that adding layers does not always benefit downstream performance.

Multivariate probabilistic time series forecasts are commonly evaluated via proper scoring rules, i.e., functions that are minimal in expectation for the ground-truth distribution. However, this property is not sufficient to guarantee good discrimination in the non-asymptotic regime. In this paper, we provide the first systematic finite-sample study of proper scoring rules for time-series forecasting evaluation. Through a power analysis, we identify the "region of reliability" of a scoring rule, i.e., the set of practical conditions where it can be relied on to identify forecasting errors. We carry out our analysis on a comprehensive synthetic benchmark, specifically designed to test several key discrepancies between ground-truth and forecast distributions, and we gauge the generalizability of our findings to real-world tasks with an application to an electricity production problem. Our results reveal critical shortcomings in the evaluation of multivariate probabilistic forecasts as commonly performed in the literature.

The "pre-training rightarrow downstream adaptation" presents both new opportunities and challenges for Continual Learning (CL). Although the recent state-of-the-art in CL is achieved through Parameter-Efficient-Tuning (PET) adaptation paradigm, only prompt has been explored, limiting its application to Transformers only. In this paper, we position prompting as one instantiation of PET, and propose a unified CL framework with general PET, dubbed as Learning-Accumulation-Ensemble (LAE). PET, e.g., using Adapter, LoRA, or Prefix, can adapt a pre-trained model to downstream tasks with fewer parameters and resources. Given a PET method, our LAE framework incorporates it for CL with three novel designs. 1) Learning: the pre-trained model adapts to the new task by tuning an online PET module, along with our adaptation speed calibration to align different PET modules, 2) Accumulation: the task-specific knowledge learned by the online PET module is accumulated into an offline PET module through momentum update, 3) Ensemble: During inference, we respectively construct two experts with online/offline PET modules (which are favored by the novel/historical tasks) for prediction ensemble. We show that LAE is compatible with a battery of PET methods and gains strong CL capability. For example, LAE with Adaptor PET surpasses the prior state-of-the-art by 1.3% and 3.6% in last-incremental accuracy on CIFAR100 and ImageNet-R datasets, respectively. Code is available at https://github.com/gqk/LAE.

The notion of omnipredictors (Gopalan, Kalai, Reingold, Sharan and Wieder ITCS 2021), suggested a new paradigm for loss minimization. Rather than learning a predictor based on a known loss function, omnipredictors can easily be post-processed to minimize any one of a rich family of loss functions compared with the loss of hypotheses in a class mathcal C. It has been shown that such omnipredictors exist and are implied (for all convex and Lipschitz loss functions) by the notion of multicalibration from the algorithmic fairness literature. In this paper, we introduce omnipredictors for constrained optimization and study their complexity and implications. The notion that we introduce allows the learner to be unaware of the loss function that will be later assigned as well as the constraints that will be later imposed, as long as the subpopulations that are used to define these constraints are known. We show how to obtain omnipredictors for constrained optimization problems, relying on appropriate variants of multicalibration. We also investigate the implications of this notion when the constraints used are so-called group fairness notions.

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.

Adapting pre-trained foundation models for various downstream tasks has been prevalent in artificial intelligence. Due to the vast number of tasks and high costs, adjusting all parameters becomes unfeasible. To mitigate this, several fine-tuning techniques have been developed to update the pre-trained model weights in a more resource-efficient manner, such as through low-rank adjustments. Yet, almost all of these methods focus on linear weights, neglecting the intricacies of parameter spaces in higher dimensions like 4D. Alternatively, some methods can be adapted for high-dimensional parameter space by compressing changes in the original space into two dimensions and then employing low-rank matrix decomposition. However, these approaches destructs the structural integrity of the involved high-dimensional spaces. To tackle the diversity of dimensional spaces across different foundation models and provide a more precise representation of the changes within these spaces, this paper introduces a generalized parameter-efficient fine-tuning framework, FLoRA, designed for various dimensional parameter space. Specifically, utilizing Tucker decomposition, FLoRA asserts that changes in each dimensional parameter space are based on a low-rank core space which maintains the consistent topological structure with the original space. It then models the changes through this core space alongside corresponding weights to reconstruct alterations in the original space. FLoRA effectively preserves the structural integrity of the change of original N-dimensional parameter space, meanwhile decomposes it via low-rank tensor decomposition. Extensive experiments on computer vision, natural language processing and multi-modal tasks validate FLoRA's effectiveness. Codes are available at https://github.com/SJTU-DeepVisionLab/FLoRA.

Given a matrix Ain R^{ntimes d} and a vector bin R^n, we consider the regression problem with ell_infty guarantees: finding a vector x'in R^d such that |x'-x^*|_infty leq epsilon{d}cdot |Ax^*-b|_2cdot |A^dagger| where x^*=argmin_{xin R^d}|Ax-b|_2. One popular approach for solving such ell_2 regression problem is via sketching: picking a structured random matrix Sin R^{mtimes n} with mll n and SA can be quickly computed, solve the ``sketched'' regression problem argmin_{xin R^d} |SAx-Sb|_2. In this paper, we show that in order to obtain such ell_infty guarantee for ell_2 regression, one has to use sketching matrices that are dense. To the best of our knowledge, this is the first user case in which dense sketching matrices are necessary. On the algorithmic side, we prove that there exists a distribution of dense sketching matrices with m=epsilon^{-2}dlog^3(n/delta) such that solving the sketched regression problem gives the ell_infty guarantee, with probability at least 1-delta. Moreover, the matrix SA can be computed in time O(ndlog n). Our row count is nearly-optimal up to logarithmic factors, and significantly improves the result in [Price, Song and Woodruff, ICALP'17], in which a super-linear in d rows, m=Omega(epsilon^{-2}d^{1+gamma}) for gamma=Theta(frac{loglog n{log d}}) is required. We also develop a novel analytical framework for ell_infty guarantee regression that utilizes the Oblivious Coordinate-wise Embedding (OCE) property introduced in [Song and Yu, ICML'21]. Our analysis is arguably much simpler and more general than [Price, Song and Woodruff, ICALP'17], and it extends to dense sketches for tensor product of vectors.

We introduce a novel class of sample-based explanations we term high-dimensional representers, that can be used to explain the predictions of a regularized high-dimensional model in terms of importance weights for each of the training samples. Our workhorse is a novel representer theorem for general regularized high-dimensional models, which decomposes the model prediction in terms of contributions from each of the training samples: with positive (negative) values corresponding to positive (negative) impact training samples to the model's prediction. We derive consequences for the canonical instances of ell_1 regularized sparse models, and nuclear norm regularized low-rank models. As a case study, we further investigate the application of low-rank models in the context of collaborative filtering, where we instantiate high-dimensional representers for specific popular classes of models. Finally, we study the empirical performance of our proposed methods on three real-world binary classification datasets and two recommender system datasets. We also showcase the utility of high-dimensional representers in explaining model recommendations.

Prediction sets capture uncertainty by predicting sets of labels rather than individual labels, enabling downstream decisions to conservatively account for all plausible outcomes. Conformal inference algorithms construct prediction sets guaranteed to contain the true label with high probability. These guarantees fail to hold in the face of distribution shift, which is precisely when reliable uncertainty quantification can be most useful. We propose a novel algorithm for constructing prediction sets with PAC guarantees in the label shift setting. This method estimates the predicted probabilities of the classes in a target domain, as well as the confusion matrix, then propagates uncertainty in these estimates through a Gaussian elimination algorithm to compute confidence intervals for importance weights. Finally, it uses these intervals to construct prediction sets. We evaluate our approach on five datasets: the CIFAR-10, ChestX-Ray and Entity-13 image datasets, the tabular CDC Heart dataset, and the AGNews text dataset. Our algorithm satisfies the PAC guarantee while producing smaller, more informative, prediction sets compared to several baselines.

As AI model size grows, neural scaling laws have become a crucial tool to predict the improvements of large models when increasing capacity and the size of original (human or natural) training data. Yet, the widespread use of popular models means that the ecosystem of online data and text will co-evolve to progressively contain increased amounts of synthesized data. In this paper we ask: How will the scaling laws change in the inevitable regime where synthetic data makes its way into the training corpus? Will future models, still improve, or be doomed to degenerate up to total (model) collapse? We develop a theoretical framework of model collapse through the lens of scaling laws. We discover a wide range of decay phenomena, analyzing loss of scaling, shifted scaling with number of generations, the ''un-learning" of skills, and grokking when mixing human and synthesized data. Our theory is validated by large-scale experiments with a transformer on an arithmetic task and text generation using the large language model Llama2.

Language modeling on large-scale datasets leads to impressive performance gains on various downstream language tasks. The validation pre-training loss (or perplexity in autoregressive language modeling) is often used as the evaluation metric when developing language models since the pre-training loss tends to be well-correlated with downstream performance (which is itself difficult to evaluate comprehensively). Contrary to this conventional wisdom, this paper shows that 1) pre-training loss cannot fully explain downstream performance and 2) flatness of the model is well-correlated with downstream performance where pre-training loss is not. On simplified datasets, we identify three ways to produce models with the same (statistically optimal) pre-training loss but different downstream performance: continue pre-training after convergence, increasing the model size, and changing the training algorithm. These experiments demonstrate the existence of implicit bias of pre-training algorithms/optimizers -- among models with the same minimal pre-training loss, they implicitly prefer more transferable ones. Toward understanding this implicit bias, we prove that SGD with standard mini-batch noise implicitly prefers flatter minima in language models, and empirically observe a strong correlation between flatness and downstream performance among models with the same minimal pre-training loss. We also prove in a synthetic language setting that among the models with the minimal pre-training loss, the flattest model transfers to downstream tasks.

In the face of escalating climate changes, typhoon intensities and their ensuing damage have surged. Accurate trajectory prediction is crucial for effective damage control. Traditional physics-based models, while comprehensive, are computationally intensive and rely heavily on the expertise of forecasters. Contemporary data-driven methods often rely on reanalysis data, which can be considered to be the closest to the true representation of weather conditions. However, reanalysis data is not produced in real-time and requires time for adjustment because prediction models are calibrated with observational data. This reanalysis data, such as ERA5, falls short in challenging real-world situations. Optimal preparedness necessitates predictions at least 72 hours in advance, beyond the capabilities of standard physics models. In response to these constraints, we present an approach that harnesses real-time Unified Model (UM) data, sidestepping the limitations of reanalysis data. Our model provides predictions at 6-hour intervals for up to 72 hours in advance and outperforms both state-of-the-art data-driven methods and numerical weather prediction models. In line with our efforts to mitigate adversities inflicted by typhoons, we release our preprocessed PHYSICS TRACK dataset, which includes ERA5 reanalysis data, typhoon best-track, and UM forecast data.

We consider dense, associative neural-networks trained by a teacher (i.e., with supervision) and we investigate their computational capabilities analytically, via statistical-mechanics of spin glasses, and numerically, via Monte Carlo simulations. In particular, we obtain a phase diagram summarizing their performance as a function of the control parameters such as quality and quantity of the training dataset, network storage and noise, that is valid in the limit of large network size and structureless datasets: these networks may work in a ultra-storage regime (where they can handle a huge amount of patterns, if compared with shallow neural networks) or in a ultra-detection regime (where they can perform pattern recognition at prohibitive signal-to-noise ratios, if compared with shallow neural networks). Guided by the random theory as a reference framework, we also test numerically learning, storing and retrieval capabilities shown by these networks on structured datasets as MNist and Fashion MNist. As technical remarks, from the analytic side, we implement large deviations and stability analysis within Guerra's interpolation to tackle the not-Gaussian distributions involved in the post-synaptic potentials while, from the computational counterpart, we insert Plefka approximation in the Monte Carlo scheme, to speed up the evaluation of the synaptic tensors, overall obtaining a novel and broad approach to investigate supervised learning in neural networks, beyond the shallow limit, in general.

We present a novel approach to accelerate stochastic gradient descent (SGD) by utilizing curvature information obtained from Hessian-vector products or finite differences of parameters and gradients, similar to the BFGS algorithm. Our approach involves two preconditioners: a matrix-free preconditioner and a low-rank approximation preconditioner. We update both preconditioners online using a criterion that is robust to stochastic gradient noise and does not require line search or damping. To preserve the corresponding symmetry or invariance, our preconditioners are constrained to certain connected Lie groups. The Lie group's equivariance property simplifies the preconditioner fitting process, while its invariance property eliminates the need for damping, which is commonly required in second-order optimizers. As a result, the learning rate for parameter updating and the step size for preconditioner fitting are naturally normalized, and their default values work well in most scenarios. Our proposed approach offers a promising direction for improving the convergence of SGD with low computational overhead. We demonstrate that Preconditioned SGD (PSGD) outperforms SoTA on Vision, NLP, and RL tasks across multiple modern deep-learning architectures. We have provided code for reproducing toy and large scale experiments in this paper.

Ensembling is among the most popular tools in machine learning (ML) due to its effectiveness in minimizing variance and thus improving generalization. Most ensembling methods for black-box base learners fall under the umbrella of "stacked generalization," namely training an ML algorithm that takes the inferences from the base learners as input. While stacking has been widely applied in practice, its theoretical properties are poorly understood. In this paper, we prove a novel result, showing that choosing the best stacked generalization from a (finite or finite-dimensional) family of stacked generalizations based on cross-validated performance does not perform "much worse" than the oracle best. Our result strengthens and significantly extends the results in Van der Laan et al. (2007). Inspired by the theoretical analysis, we further propose a particular family of stacked generalizations in the context of probabilistic forecasting, each one with a different sensitivity for how much the ensemble weights are allowed to vary across items, timestamps in the forecast horizon, and quantiles. Experimental results demonstrate the performance gain of the proposed method.

We propose a deep learning methodology for multivariate regression that is based on pattern recognition that triggers fast learning over sensor data. We used a conversion of sensors-to-image which enables us to take advantage of Computer Vision architectures and training processes. In addition to this data preparation methodology, we explore the use of state-of-the-art architectures to generate regression outputs to predict agricultural crop continuous yield information. Finally, we compare with some of the top models reported in MLCAS2021. We found that using a straightforward training process, we were able to accomplish an MAE of 4.394, RMSE of 5.945, and R^2 of 0.861.

Reconstructing 3D shapes from planar cross-sections is a challenge inspired by downstream applications like medical imaging and geographic informatics. The input is an in/out indicator function fully defined on a sparse collection of planes in space, and the output is an interpolation of the indicator function to the entire volume. Previous works addressing this sparse and ill-posed problem either produce low quality results, or rely on additional priors such as target topology, appearance information, or input normal directions. In this paper, we present OReX, a method for 3D shape reconstruction from slices alone, featuring a Neural Field as the interpolation prior. A modest neural network is trained on the input planes to return an inside/outside estimate for a given 3D coordinate, yielding a powerful prior that induces smoothness and self-similarities. The main challenge for this approach is high-frequency details, as the neural prior is overly smoothing. To alleviate this, we offer an iterative estimation architecture and a hierarchical input sampling scheme that encourage coarse-to-fine training, allowing the training process to focus on high frequencies at later stages. In addition, we identify and analyze a ripple-like effect stemming from the mesh extraction step. We mitigate it by regularizing the spatial gradients of the indicator function around input in/out boundaries during network training, tackling the problem at the root. Through extensive qualitative and quantitative experimentation, we demonstrate our method is robust, accurate, and scales well with the size of the input. We report state-of-the-art results compared to previous approaches and recent potential solutions, and demonstrate the benefit of our individual contributions through analysis and ablation studies.

We study the problem of learning optimal policy from a set of discrete treatment options using observational data. We propose a piecewise linear neural network model that can balance strong prescriptive performance and interpretability, which we refer to as the prescriptive ReLU network, or P-ReLU. We show analytically that this model (i) partitions the input space into disjoint polyhedra, where all instances that belong to the same partition receive the same treatment, and (ii) can be converted into an equivalent prescriptive tree with hyperplane splits for interpretability. We demonstrate the flexibility of the P-ReLU network as constraints can be easily incorporated with minor modifications to the architecture. Through experiments, we validate the superior prescriptive accuracy of P-ReLU against competing benchmarks. Lastly, we present examples of interpretable prescriptive trees extracted from trained P-ReLUs using a real-world dataset, for both the unconstrained and constrained scenarios.

In representation learning, regression has traditionally received less attention than classification. Directly applying representation learning techniques designed for classification to regression often results in fragmented representations in the latent space, yielding sub-optimal performance. In this paper, we argue that the potential of contrastive learning for regression has been overshadowed due to the neglect of two crucial aspects: ordinality-awareness and hardness. To address these challenges, we advocate "mixup your own contrastive pairs for supervised contrastive regression", instead of relying solely on real/augmented samples. Specifically, we propose Supervised Contrastive Learning for Regression with Mixup (SupReMix). It takes anchor-inclusive mixtures (mixup of the anchor and a distinct negative sample) as hard negative pairs and anchor-exclusive mixtures (mixup of two distinct negative samples) as hard positive pairs at the embedding level. This strategy formulates harder contrastive pairs by integrating richer ordinal information. Through extensive experiments on six regression datasets including 2D images, volumetric images, text, tabular data, and time-series signals, coupled with theoretical analysis, we demonstrate that SupReMix pre-training fosters continuous ordered representations of regression data, resulting in significant improvement in regression performance. Furthermore, SupReMix is superior to other approaches in a range of regression challenges including transfer learning, imbalanced training data, and scenarios with fewer training samples.

We propose CARFF: Conditional Auto-encoded Radiance Field for 3D Scene Forecasting, a method for predicting future 3D scenes given past observations, such as 2D ego-centric images. Our method maps an image to a distribution over plausible 3D latent scene configurations using a probabilistic encoder, and predicts the evolution of the hypothesized scenes through time. Our latent scene representation conditions a global Neural Radiance Field (NeRF) to represent a 3D scene model, which enables explainable predictions and straightforward downstream applications. This approach extends beyond previous neural rendering work by considering complex scenarios of uncertainty in environmental states and dynamics. We employ a two-stage training of Pose-Conditional-VAE and NeRF to learn 3D representations. Additionally, we auto-regressively predict latent scene representations as a partially observable Markov decision process, utilizing a mixture density network. We demonstrate the utility of our method in realistic scenarios using the CARLA driving simulator, where CARFF can be used to enable efficient trajectory and contingency planning in complex multi-agent autonomous driving scenarios involving visual occlusions.

We propose an efficient design of Transformer-based models for multivariate time series forecasting and self-supervised representation learning. It is based on two key components: (i) segmentation of time series into subseries-level patches which are served as input tokens to Transformer; (ii) channel-independence where each channel contains a single univariate time series that shares the same embedding and Transformer weights across all the series. Patching design naturally has three-fold benefit: local semantic information is retained in the embedding; computation and memory usage of the attention maps are quadratically reduced given the same look-back window; and the model can attend longer history. Our channel-independent patch time series Transformer (PatchTST) can improve the long-term forecasting accuracy significantly when compared with that of SOTA Transformer-based models. We also apply our model to self-supervised pre-training tasks and attain excellent fine-tuning performance, which outperforms supervised training on large datasets. Transferring of masked pre-trained representation on one dataset to others also produces SOTA forecasting accuracy. Code is available at: https://github.com/yuqinie98/PatchTST.

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.

The scale of large pre-trained models (PTMs) poses significant challenges in adapting to downstream tasks due to the high optimization overhead and storage costs associated with full-parameter fine-tuning. To address this, many studies explore parameter-efficient tuning methods, also framed as "delta tuning", which updates only a small subset of parameters, known as "delta modules", while keeping the backbone model's parameters fixed. However, the practicality and flexibility of delta tuning have been limited due to existing implementations that directly modify the code of the backbone PTMs and hard-code specific delta tuning methods for each PTM. In this paper, we present OpenDelta, an open-source library that overcomes these limitations by providing a plug-and-play implementation of various delta tuning methods. Our novel techniques eliminate the need to modify the backbone PTMs' code, making OpenDelta compatible with different, even novel PTMs. OpenDelta is designed to be simple, modular, and extensible, providing a comprehensive platform for researchers and practitioners to adapt large PTMs efficiently.

Large language models (LLMs) are routinely pre-trained on billions of tokens, only to restart the process over again once new data becomes available. A much cheaper and more efficient solution would be to enable the continual pre-training of these models, i.e. updating pre-trained models with new data instead of re-training them from scratch. However, the distribution shift induced by novel data typically results in degraded performance on past data. Taking a step towards efficient continual pre-training, in this work, we examine the effect of different warm-up strategies. Our hypothesis is that the learning rate must be re-increased to improve compute efficiency when training on a new dataset. We study the warmup phase of models pre-trained on the Pile (upstream data, 300B tokens) as we continue to pre-train on SlimPajama (downstream data, 297B tokens), following a linear warmup and cosine decay schedule. We conduct all experiments on the Pythia 410M language model architecture and evaluate performance through validation perplexity. We experiment with different pre-training checkpoints, various maximum learning rates, and various warmup lengths. Our results show that while rewarming models first increases the loss on upstream and downstream data, in the longer run it improves the downstream performance, outperforming models trained from scratchx2013even for a large downstream dataset.

Pruning is a popular technique for reducing the model size and computational cost of convolutional neural networks (CNNs). However, a slow retraining or fine-tuning procedure is often required to recover the accuracy loss caused by pruning. Recently, a new research direction on weight pruning, pruning-at-initialization (PAI), is proposed to directly prune CNNs before training so that fine-tuning or retraining can be avoided. While PAI has shown promising results in reducing the model size, existing approaches rely on fine-grained weight pruning which requires unstructured sparse matrix computation, making it difficult to achieve real speedup in practice unless the sparsity is very high. This work is the first to show that fine-grained weight pruning is in fact not necessary for PAI. Instead, the layerwise compression ratio is the main critical factor to determine the accuracy of a CNN model pruned at initialization. Based on this key observation, we propose PreCropping, a structured hardware-efficient model compression scheme. PreCropping directly compresses the model at the channel level following the layerwise compression ratio. Compared to weight pruning, the proposed scheme is regular and dense in both storage and computation without sacrificing accuracy. In addition, since PreCropping compresses CNNs at initialization, the computational and memory costs of CNNs are reduced for both training and inference on commodity hardware. We empirically demonstrate our approaches on several modern CNN architectures, including ResNet, ShuffleNet, and MobileNet for both CIFAR-10 and ImageNet.

Large language model pre-training has become increasingly expensive, with most practitioners relying on scaling laws to allocate compute budgets for model size and training tokens, commonly referred to as Compute-Optimal or Chinchilla Optimal. In this paper, we hypothesize a new scaling law that suggests model performance depends mostly on the amount of compute spent for transformer-based models, independent of the specific allocation to model size and dataset size. Using this unified scaling law, we predict that (a) for inference efficiency, training should prioritize smaller model sizes and larger training datasets, and (b) assuming the exhaustion of available web datasets, scaling the model size might be the only way to further improve model performance.

Diffusion models are a class of probabilistic generative models that have been widely used as a prior for image processing tasks like text conditional generation and inpainting. We demonstrate that these models can be adapted to make predictions and provide uncertainty quantification for chaotic dynamical systems. In these applications, diffusion models can implicitly represent knowledge about outliers and extreme events; however, querying that knowledge through conditional sampling or measuring probabilities is surprisingly difficult. Existing methods for conditional sampling at inference time seek mainly to enforce the constraints, which is insufficient to match the statistics of the distribution or compute the probability of the chosen events. To achieve these ends, optimally one would use the conditional score function, but its computation is typically intractable. In this work, we develop a probabilistic approximation scheme for the conditional score function which provably converges to the true distribution as the noise level decreases. With this scheme we are able to sample conditionally on nonlinear userdefined events at inference time, and matches data statistics even when sampling from the tails of the distribution.

Leveraging second-order information about the loss at the scale of deep networks is one of the main lines of approach for improving the performance of current optimizers for deep learning. Yet, existing approaches for accurate full-matrix preconditioning, such as Full-Matrix Adagrad (GGT) or Matrix-Free Approximate Curvature (M-FAC) suffer from massive storage costs when applied even to small-scale models, as they must store a sliding window of gradients, whose memory requirements are multiplicative in the model dimension. In this paper, we address this issue via a novel and efficient error-feedback technique that can be applied to compress preconditioners by up to two orders of magnitude in practice, without loss of convergence. Specifically, our approach compresses the gradient information via sparsification or low-rank compression before it is fed into the preconditioner, feeding the compression error back into future iterations. Experiments on deep neural networks show that this approach can compress full-matrix preconditioners to up to 99\% sparsity without accuracy loss, effectively removing the memory overhead of full-matrix preconditioners such as GGT and M-FAC. Our code is available at https://github.com/IST-DASLab/EFCP.

Foundation models have the potential to transform the landscape of remote sensing (RS) data analysis by enabling large computer vision models to be pre-trained on vast amounts of remote sensing data. These models can then be fine-tuned with small amounts of labeled training and applied to a variety of applications. Most existing foundation models are designed for high spatial resolution, cloud-free satellite imagery or photos, limiting their applicability in scenarios that require frequent temporal monitoring or broad spectral profiles. As a result, foundation models trained solely on cloud-free images have limited utility for applications that involve atmospheric variables or require atmospheric corrections. We introduce SatVision-TOA, a novel foundation model pre-trained on 14-band MODIS L1B Top-Of-Atmosphere (TOA) radiance imagery, addressing the need for models pre-trained to handle moderate- and coarse-resolution all-sky remote sensing data. The SatVision-TOA model is pre-trained using a Masked-Image-Modeling (MIM) framework and the SwinV2 architecture, and learns detailed contextual representations through self-supervised learning without the need for labels. It is a 3 billion parameter model that is trained on 100 million images. To our knowledge this is the largest foundation model trained solely on satellite RS imagery. Results show that SatVision-TOA achieves superior performance over baseline methods on downstream tasks such as 3D cloud retrieval. Notably, the model achieves a mean intersection over union (mIOU) of 0.46, a substantial improvement over the baseline mIOU of 0.22. Additionally, the rate of false negative results in the fine-tuning task were reduced by over 50% compared to the baseline. Our work advances pre-trained vision modeling for multispectral RS by learning from a variety of atmospheric and aerosol conditions to improve cloud and land surface monitoring.

The pretrain-finetune paradigm has shown outstanding performance on many applications of deep learning, where a model is pre-trained on a upstream large dataset (e.g. ImageNet), and is then fine-tuned to different downstream tasks. Though for most cases, the pre-training stage is conducted based on supervised methods, recent works on self-supervised pre-training have shown powerful transferability and even outperform supervised pre-training on multiple downstream tasks. It thus remains an open question how to better generalize supervised pre-training model to downstream tasks. In this paper, we argue that the worse transferability of existing supervised pre-training methods arise from the negligence of valuable intra-class semantic difference. This is because these methods tend to push images from the same class close to each other despite of the large diversity in their visual contents, a problem to which referred as "overfit of upstream tasks". To alleviate this problem, we propose a new supervised pre-training method based on Leave-One-Out K-Nearest-Neighbor, or LOOK for short. It relieves the problem of overfitting upstream tasks by only requiring each image to share its class label with most of its k nearest neighbors, thus allowing each class to exhibit a multi-mode distribution and consequentially preserving part of intra-class difference for better transferring to downstream tasks. We developed efficient implementation of the proposed method that scales well to large datasets. Experimental studies on multiple downstream tasks show that LOOK outperforms other state-of-the-art methods for supervised and self-supervised pre-training.

This work focuses on leveraging and selecting from vast, unlabeled, open data to pre-fine-tune a pre-trained language model. The goal is to minimize the need for costly domain-specific data for subsequent fine-tuning while achieving desired performance levels. While many data selection algorithms have been designed for small-scale applications, rendering them unsuitable for our context, some emerging methods do cater to language data scales. However, they often prioritize data that aligns with the target distribution. While this strategy may be effective when training a model from scratch, it can yield limited results when the model has already been pre-trained on a different distribution. Differing from prior work, our key idea is to select data that nudges the pre-training distribution closer to the target distribution. We show the optimality of this approach for fine-tuning tasks under certain conditions. We demonstrate the efficacy of our methodology across a diverse array of tasks (NLU, NLG, zero-shot) with models up to 2.7B, showing that it consistently surpasses other selection methods. Moreover, our proposed method is significantly faster than existing techniques, scaling to millions of samples within a single GPU hour. Our code is open-sourced (Code repository: https://anonymous.4open.science/r/DV4LLM-D761/ ). While fine-tuning offers significant potential for enhancing performance across diverse tasks, its associated costs often limit its widespread adoption; with this work, we hope to lay the groundwork for cost-effective fine-tuning, making its benefits more accessible.

One of the predominant methods for training world models is autoregressive prediction in the output space of the next element of a sequence. In Natural Language Processing (NLP), this takes the form of Large Language Models (LLMs) predicting the next token; in Computer Vision (CV), this takes the form of autoregressive models predicting the next frame/token/pixel. However, this approach differs from human cognition in several respects. First, human predictions about the future actively influence internal cognitive processes. Second, humans naturally evaluate the plausibility of predictions regarding future states. Based on this capability, and third, by assessing when predictions are sufficient, humans allocate a dynamic amount of time to make a prediction. This adaptive process is analogous to System 2 thinking in psychology. All these capabilities are fundamental to the success of humans at high-level reasoning and planning. Therefore, to address the limitations of traditional autoregressive models lacking these human-like capabilities, we introduce Energy-Based World Models (EBWM). EBWM involves training an Energy-Based Model (EBM) to predict the compatibility of a given context and a predicted future state. In doing so, EBWM enables models to achieve all three facets of human cognition described. Moreover, we developed a variant of the traditional autoregressive transformer tailored for Energy-Based models, termed the Energy-Based Transformer (EBT). Our results demonstrate that EBWM scales better with data and GPU Hours than traditional autoregressive transformers in CV, and that EBWM offers promising early scaling in NLP. Consequently, this approach offers an exciting path toward training future models capable of System 2 thinking and intelligently searching across state spaces.

We introduce AutoGluon-TimeSeries - an open-source AutoML library for probabilistic time series forecasting. Focused on ease of use and robustness, AutoGluon-TimeSeries enables users to generate accurate point and quantile forecasts with just 3 lines of Python code. Built on the design philosophy of AutoGluon, AutoGluon-TimeSeries leverages ensembles of diverse forecasting models to deliver high accuracy within a short training time. AutoGluon-TimeSeries combines both conventional statistical models, machine-learning based forecasting approaches, and ensembling techniques. In our evaluation on 29 benchmark datasets, AutoGluon-TimeSeries demonstrates strong empirical performance, outperforming a range of forecasting methods in terms of both point and quantile forecast accuracy, and often even improving upon the best-in-hindsight combination of prior methods.

We introduce NeuralProphet, a successor to Facebook Prophet, which set an industry standard for explainable, scalable, and user-friendly forecasting frameworks. With the proliferation of time series data, explainable forecasting remains a challenging task for business and operational decision making. Hybrid solutions are needed to bridge the gap between interpretable classical methods and scalable deep learning models. We view Prophet as a precursor to such a solution. However, Prophet lacks local context, which is essential for forecasting the near-term future and is challenging to extend due to its Stan backend. NeuralProphet is a hybrid forecasting framework based on PyTorch and trained with standard deep learning methods, making it easy for developers to extend the framework. Local context is introduced with auto-regression and covariate modules, which can be configured as classical linear regression or as Neural Networks. Otherwise, NeuralProphet retains the design philosophy of Prophet and provides the same basic model components. Our results demonstrate that NeuralProphet produces interpretable forecast components of equivalent or superior quality to Prophet on a set of generated time series. NeuralProphet outperforms Prophet on a diverse collection of real-world datasets. For short to medium-term forecasts, NeuralProphet improves forecast accuracy by 55 to 92 percent.

Symbolic equations are at the core of scientific discovery. The task of discovering the underlying equation from a set of input-output pairs is called symbolic regression. Traditionally, symbolic regression methods use hand-designed strategies that do not improve with experience. In this paper, we introduce the first symbolic regression method that leverages large scale pre-training. We procedurally generate an unbounded set of equations, and simultaneously pre-train a Transformer to predict the symbolic equation from a corresponding set of input-output-pairs. At test time, we query the model on a new set of points and use its output to guide the search for the equation. We show empirically that this approach can re-discover a set of well-known physical equations, and that it improves over time with more data and compute.

The performance on deep learning is significantly affected by volume of training data. Models pre-trained from massive dataset such as ImageNet become a powerful weapon for speeding up training convergence and improving accuracy. Similarly, models based on large dataset are important for the development of deep learning in 3D medical images. However, it is extremely challenging to build a sufficiently large dataset due to difficulty of data acquisition and annotation in 3D medical imaging. We aggregate the dataset from several medical challenges to build 3DSeg-8 dataset with diverse modalities, target organs, and pathologies. To extract general medical three-dimension (3D) features, we design a heterogeneous 3D network called Med3D to co-train multi-domain 3DSeg-8 so as to make a series of pre-trained models. We transfer Med3D pre-trained models to lung segmentation in LIDC dataset, pulmonary nodule classification in LIDC dataset and liver segmentation on LiTS challenge. Experiments show that the Med3D can accelerate the training convergence speed of target 3D medical tasks 2 times compared with model pre-trained on Kinetics dataset, and 10 times compared with training from scratch as well as improve accuracy ranging from 3% to 20%. Transferring our Med3D model on state-the-of-art DenseASPP segmentation network, in case of single model, we achieve 94.6\% Dice coefficient which approaches the result of top-ranged algorithms on the LiTS challenge.

In this paper, we study the predict-then-optimize problem where the output of a machine learning prediction task is used as the input of some downstream optimization problem, say, the objective coefficient vector of a linear program. The problem is also known as predictive analytics or contextual linear programming. The existing approaches largely suffer from either (i) optimization intractability (a non-convex objective function)/statistical inefficiency (a suboptimal generalization bound) or (ii) requiring strong condition(s) such as no constraint or loss calibration. We develop a new approach to the problem called maximum optimality margin which designs the machine learning loss function by the optimality condition of the downstream optimization. The max-margin formulation enjoys both computational efficiency and good theoretical properties for the learning procedure. More importantly, our new approach only needs the observations of the optimal solution in the training data rather than the objective function, which makes it a new and natural approach to the inverse linear programming problem under both contextual and context-free settings; we also analyze the proposed method under both offline and online settings, and demonstrate its performance using numerical experiments.

We study the relative effects of data augmentations, pretraining algorithms, and model architectures in Self-Supervised Learning (SSL). While the recent literature in this space leaves the impression that the pretraining algorithm is of critical importance to performance, understanding its effect is complicated by the difficulty in making objective and direct comparisons between methods. We propose a new framework which unifies many seemingly disparate SSL methods into a single shared template. Using this framework, we identify aspects in which methods differ and observe that in addition to changing the pretraining algorithm, many works also use new data augmentations or more powerful model architectures. We compare several popular SSL methods using our framework and find that many algorithmic additions, such as prediction networks or new losses, have a minor impact on downstream task performance (often less than 1%), while enhanced augmentation techniques offer more significant performance improvements (2-4%). Our findings challenge the premise that SSL is being driven primarily by algorithmic improvements, and suggest instead a bitter lesson for SSL: that augmentation diversity and data / model scale are more critical contributors to recent advances in self-supervised learning.

Chaos and unpredictability are traditionally synonymous, yet large-scale machine learning methods recently have demonstrated a surprising ability to forecast chaotic systems well beyond typical predictability horizons. However, recent works disagree on whether specialized methods grounded in dynamical systems theory, such as reservoir computers or neural ordinary differential equations, outperform general-purpose large-scale learning methods such as transformers or recurrent neural networks. These prior studies perform comparisons on few individually-chosen chaotic systems, thereby precluding robust quantification of how statistical modeling choices and dynamical invariants of different chaotic systems jointly determine empirical predictability. Here, we perform the largest to-date comparative study of forecasting methods on the classical problem of forecasting chaos: we benchmark 24 state-of-the-art forecasting methods on a crowdsourced database of 135 low-dimensional systems with 17 forecast metrics. We find that large-scale, domain-agnostic forecasting methods consistently produce predictions that remain accurate up to two dozen Lyapunov times, thereby accessing a new long-horizon forecasting regime well beyond classical methods. We find that, in this regime, accuracy decorrelates with classical invariant measures of predictability like the Lyapunov exponent. However, in data-limited settings outside the long-horizon regime, we find that physics-based hybrid methods retain a comparative advantage due to their strong inductive biases.

The striking fractal geometry of strange attractors underscores the generative nature of chaos: like probability distributions, chaotic systems can be repeatedly measured to produce arbitrarily-detailed information about the underlying attractor. Chaotic systems thus pose a unique challenge to modern statistical learning techniques, while retaining quantifiable mathematical properties that make them controllable and interpretable as benchmarks. Here, we present a growing database currently comprising 131 known chaotic dynamical systems spanning fields such as astrophysics, climatology, and biochemistry. Each system is paired with precomputed multivariate and univariate time series. Our dataset has comparable scale to existing static time series databases; however, our systems can be re-integrated to produce additional datasets of arbitrary length and granularity. Our dataset is annotated with known mathematical properties of each system, and we perform feature analysis to broadly categorize the diverse dynamics present across the collection. Chaotic systems inherently challenge forecasting models, and across extensive benchmarks we correlate forecasting performance with the degree of chaos present. We also exploit the unique generative properties of our dataset in several proof-of-concept experiments: surrogate transfer learning to improve time series classification, importance sampling to accelerate model training, and benchmarking symbolic regression algorithms.

While data are the primary fuel for machine learning models, they often suffer from missing values, especially when collected in real-world scenarios. However, many off-the-shelf machine learning models, including artificial neural network models, are unable to handle these missing values directly. Therefore, extra data preprocessing and curation steps, such as data imputation, are inevitable before learning and prediction processes. In this study, we propose a simple and intuitive yet effective method for pruning missing values (PROMISSING) during learning and inference steps in neural networks. In this method, there is no need to remove or impute the missing values; instead, the missing values are treated as a new source of information (representing what we do not know). Our experiments on simulated data, several classification and regression benchmarks, and a multi-modal clinical dataset show that PROMISSING results in similar prediction performance compared to various imputation techniques. In addition, our experiments show models trained using PROMISSING techniques are becoming less decisive in their predictions when facing incomplete samples with many unknowns. This finding hopefully advances machine learning models from being pure predicting machines to more realistic thinkers that can also say "I do not know" when facing incomplete sources of information.

Large pre-trained models (LPMs), such as large language models, have become ubiquitous and are employed in many applications. These models are often adapted to a desired domain or downstream task through a fine-tuning stage. This paper proposes SQFT, an end-to-end solution for low-precision sparse parameter-efficient fine-tuning of LPMs, allowing for effective model manipulation in resource-constrained environments. Additionally, an innovative strategy enables the merging of sparse weights with low-rank adapters without losing sparsity and accuracy, overcoming the limitations of previous approaches. SQFT also addresses the challenge of having quantized weights and adapters with different numerical precisions, enabling merging in the desired numerical format without sacrificing accuracy. Multiple adaptation scenarios, models, and comprehensive sparsity levels demonstrate the effectiveness of SQFT. Models and code are available at https://github.com/IntelLabs/Hardware-Aware-Automated-Machine-Learning.

Large pretrained models such as GPT-3 have had tremendous impact on modern natural language processing by leveraging self-supervised learning to learn salient representations that can be used to readily finetune on a wide variety of downstream tasks. We investigate the possibility of transferring such advances to molecular machine learning by building a chemical foundation model, ChemBERTa-2, using the language of SMILES. While labeled data for molecular prediction tasks is typically scarce, libraries of SMILES strings are readily available. In this work, we build upon ChemBERTa by optimizing the pretraining process. We compare multi-task and self-supervised pretraining by varying hyperparameters and pretraining dataset size, up to 77M compounds from PubChem. To our knowledge, the 77M set constitutes one of the largest datasets used for molecular pretraining to date. We find that with these pretraining improvements, we are competitive with existing state-of-the-art architectures on the MoleculeNet benchmark suite. We analyze the degree to which improvements in pretraining translate to improvement on downstream tasks.

Deep-learning models can extract a rich assortment of features from data. Which features a model uses depends not only on predictivity-how reliably a feature indicates train-set labels-but also on availability-how easily the feature can be extracted, or leveraged, from inputs. The literature on shortcut learning has noted examples in which models privilege one feature over another, for example texture over shape and image backgrounds over foreground objects. Here, we test hypotheses about which input properties are more available to a model, and systematically study how predictivity and availability interact to shape models' feature use. We construct a minimal, explicit generative framework for synthesizing classification datasets with two latent features that vary in predictivity and in factors we hypothesize to relate to availability, and quantify a model's shortcut bias-its over-reliance on the shortcut (more available, less predictive) feature at the expense of the core (less available, more predictive) feature. We find that linear models are relatively unbiased, but introducing a single hidden layer with ReLU or Tanh units yields a bias. Our empirical findings are consistent with a theoretical account based on Neural Tangent Kernels. Finally, we study how models used in practice trade off predictivity and availability in naturalistic datasets, discovering availability manipulations which increase models' degree of shortcut bias. Taken together, these findings suggest that the propensity to learn shortcut features is a fundamental characteristic of deep nonlinear architectures warranting systematic study given its role in shaping how models solve tasks.

How does the internal computation of a machine learning model transform inputs into predictions? In this paper, we introduce a task called component modeling that aims to address this question. The goal of component modeling is to decompose an ML model's prediction in terms of its components -- simple functions (e.g., convolution filters, attention heads) that are the "building blocks" of model computation. We focus on a special case of this task, component attribution, where the goal is to estimate the counterfactual impact of individual components on a given prediction. We then present COAR, a scalable algorithm for estimating component attributions; we demonstrate its effectiveness across models, datasets, and modalities. Finally, we show that component attributions estimated with COAR directly enable model editing across five tasks, namely: fixing model errors, ``forgetting'' specific classes, boosting subpopulation robustness, localizing backdoor attacks, and improving robustness to typographic attacks. We provide code for COAR at https://github.com/MadryLab/modelcomponents .

This work presents AstroPT, an autoregressive pretrained transformer developed with astronomical use-cases in mind. The AstroPT models presented here have been pretrained on 8.6 million 512 times 512 pixel grz-band galaxy postage stamp observations from the DESI Legacy Survey DR8. We train a selection of foundation models of increasing size from 1 million to 2.1 billion parameters, and find that AstroPT follows a similar saturating log-log scaling law to textual models. We also find that the models' performances on downstream tasks as measured by linear probing improves with model size up to the model parameter saturation point. We believe that collaborative community development paves the best route towards realising an open source `Large Observation Model' -- a model trained on data taken from the observational sciences at the scale seen in natural language processing. To this end, we release the source code, weights, and dataset for AstroPT under the MIT license, and invite potential collaborators to join us in collectively building and researching these models.

In the fields of computational mathematics and artificial intelligence, the need for precise data modeling is crucial, especially for predictive machine learning tasks. This paper explores further XNet, a novel algorithm that employs the complex-valued Cauchy integral formula, offering a superior network architecture that surpasses traditional Multi-Layer Perceptrons (MLPs) and Kolmogorov-Arnold Networks (KANs). XNet significant improves speed and accuracy across various tasks in both low and high-dimensional spaces, redefining the scope of data-driven model development and providing substantial improvements over established time series models like LSTMs.

From crop mapping to flood detection, machine learning in remote sensing has a wide range of societally beneficial applications. The commonalities between remote sensing data in these applications present an opportunity for pretrained machine learning models tailored to remote sensing to reduce the labeled data and effort required to solve individual tasks. However, such models must be: (i) flexible enough to ingest input data of varying sensor modalities and shapes (i.e., of varying spatial and temporal dimensions), and (ii) able to model Earth surface phenomena of varying scales and types. To solve this gap, we present Galileo, a family of pretrained remote sensing models designed to flexibly process multimodal remote sensing data. We also introduce a novel and highly effective self-supervised learning approach to learn both large- and small-scale features, a challenge not addressed by previous models. Our Galileo models obtain state-of-the-art results across diverse remote sensing tasks.

Spherical CNNs generalize CNNs to functions on the sphere, by using spherical convolutions as the main linear operation. The most accurate and efficient way to compute spherical convolutions is in the spectral domain (via the convolution theorem), which is still costlier than the usual planar convolutions. For this reason, applications of spherical CNNs have so far been limited to small problems that can be approached with low model capacity. In this work, we show how spherical CNNs can be scaled for much larger problems. To achieve this, we make critical improvements including novel variants of common model components, an implementation of core operations to exploit hardware accelerator characteristics, and application-specific input representations that exploit the properties of our model. Experiments show our larger spherical CNNs reach state-of-the-art on several targets of the QM9 molecular benchmark, which was previously dominated by equivariant graph neural networks, and achieve competitive performance on multiple weather forecasting tasks. Our code is available at https://github.com/google-research/spherical-cnn.

Second-order optimizers, maintaining a matrix termed a preconditioner, are superior to first-order optimizers in both theory and practice. The states forming the preconditioner and its inverse root restrict the maximum size of models trained by second-order optimizers. To address this, compressing 32-bit optimizer states to lower bitwidths has shown promise in reducing memory usage. However, current approaches only pertain to first-order optimizers. In this paper, we propose the first 4-bit second-order optimizers, exemplified by 4-bit Shampoo, maintaining performance similar to that of 32-bit ones. We show that quantizing the eigenvector matrix of the preconditioner in 4-bit Shampoo is remarkably better than quantizing the preconditioner itself both theoretically and experimentally. By rectifying the orthogonality of the quantized eigenvector matrix, we enhance the approximation of the preconditioner's eigenvector matrix, which also benefits the computation of its inverse 4-th root. Besides, we find that linear square quantization slightly outperforms dynamic tree quantization when quantizing second-order optimizer states. Evaluation on various networks for image classification demonstrates that our 4-bit Shampoo achieves comparable test accuracy to its 32-bit counterpart while being more memory-efficient. The source code will be made available.

Solving Bayesian inverse problems efficiently remains a significant challenge due to the complexity of posterior distributions and the computational cost of traditional sampling methods. Given a series of observations and the forward model, we want to recover the distribution of the parameters, conditioned on observed experimental data. We show, that combining Conditional Flow Mathching (CFM) with transformer-based architecture, we can efficiently sample from such kind of distribution, conditioned on variable number of observations.

The Maximal Update Parametrization (muP) aims to make the optimal hyperparameters (HPs) of a model independent of its size, allowing them to be swept using a cheap proxy model rather than the full-size target model. We present a new scheme, u-muP, which improves upon muP by combining it with Unit Scaling, a method for designing models that makes them easy to train in low-precision. The two techniques have a natural affinity: muP ensures that the scale of activations is independent of model size, and Unit Scaling ensures that activations, weights and gradients begin training with a scale of one. This synthesis opens the door to a simpler scheme, whose default values are near-optimal. This in turn facilitates a more efficient sweeping strategy, with u-muP models reaching a lower loss than comparable muP models and working out-of-the-box in FP8.

We study the connection between multicalibration and boosting for squared error regression. First we prove a useful characterization of multicalibration in terms of a ``swap regret'' like condition on squared error. Using this characterization, we give an exceedingly simple algorithm that can be analyzed both as a boosting algorithm for regression and as a multicalibration algorithm for a class H that makes use only of a standard squared error regression oracle for H. We give a weak learning assumption on H that ensures convergence to Bayes optimality without the need to make any realizability assumptions -- giving us an agnostic boosting algorithm for regression. We then show that our weak learning assumption on H is both necessary and sufficient for multicalibration with respect to H to imply Bayes optimality. We also show that if H satisfies our weak learning condition relative to another class C then multicalibration with respect to H implies multicalibration with respect to C. Finally we investigate the empirical performance of our algorithm experimentally using an open source implementation that we make available. Our code repository can be found at https://github.com/Declancharrison/Level-Set-Boosting.

We introduce Chronos, a simple yet effective framework for pretrained probabilistic time series models. Chronos tokenizes time series values using scaling and quantization into a fixed vocabulary and trains existing transformer-based language model architectures on these tokenized time series via the cross-entropy loss. We pretrained Chronos models based on the T5 family (ranging from 20M to 710M parameters) on a large collection of publicly available datasets, complemented by a synthetic dataset that we generated via Gaussian processes to improve generalization. In a comprehensive benchmark consisting of 42 datasets, and comprising both classical local models and deep learning methods, we show that Chronos models: (a) significantly outperform other methods on datasets that were part of the training corpus; and (b) have comparable and occasionally superior zero-shot performance on new datasets, relative to methods that were trained specifically on them. Our results demonstrate that Chronos models can leverage time series data from diverse domains to improve zero-shot accuracy on unseen forecasting tasks, positioning pretrained models as a viable tool to greatly simplify forecasting pipelines.

Most state-of-the-art approaches for weather and climate modeling are based on physics-informed numerical models of the atmosphere. These approaches aim to model the non-linear dynamics and complex interactions between multiple variables, which are challenging to approximate. Additionally, many such numerical models are computationally intensive, especially when modeling the atmospheric phenomenon at a fine-grained spatial and temporal resolution. Recent data-driven approaches based on machine learning instead aim to directly solve a downstream forecasting or projection task by learning a data-driven functional mapping using deep neural networks. However, these networks are trained using curated and homogeneous climate datasets for specific spatiotemporal tasks, and thus lack the generality of numerical models. We develop and demonstrate ClimaX, a flexible and generalizable deep learning model for weather and climate science that can be trained using heterogeneous datasets spanning different variables, spatio-temporal coverage, and physical groundings. ClimaX extends the Transformer architecture with novel encoding and aggregation blocks that allow effective use of available compute while maintaining general utility. ClimaX is pre-trained with a self-supervised learning objective on climate datasets derived from CMIP6. The pre-trained ClimaX can then be fine-tuned to address a breadth of climate and weather tasks, including those that involve atmospheric variables and spatio-temporal scales unseen during pretraining. Compared to existing data-driven baselines, we show that this generality in ClimaX results in superior performance on benchmarks for weather forecasting and climate projections, even when pretrained at lower resolutions and compute budgets.

Currently, many theoretical as well as practically relevant questions towards the transferability and robustness of Convolutional Neural Networks (CNNs) remain unsolved. While ongoing research efforts are engaging these problems from various angles, in most computer vision related cases these approaches can be generalized to investigations of the effects of distribution shifts in image data. In this context, we propose to study the shifts in the learned weights of trained CNN models. Here we focus on the properties of the distributions of dominantly used 3x3 convolution filter kernels. We collected and publicly provide a dataset with over 1.4 billion filters from hundreds of trained CNNs, using a wide range of datasets, architectures, and vision tasks. In a first use case of the proposed dataset, we can show highly relevant properties of many publicly available pre-trained models for practical applications: I) We analyze distribution shifts (or the lack thereof) between trained filters along different axes of meta-parameters, like visual category of the dataset, task, architecture, or layer depth. Based on these results, we conclude that model pre-training can succeed on arbitrary datasets if they meet size and variance conditions. II) We show that many pre-trained models contain degenerated filters which make them less robust and less suitable for fine-tuning on target applications. Data & Project website: https://github.com/paulgavrikov/cnn-filter-db

Machine learning models -- including prominent zero-shot models -- are often trained on datasets whose labels are only a small proportion of a larger label space. Such spaces are commonly equipped with a metric that relates the labels via distances between them. We propose a simple approach to exploit this information to adapt the trained model to reliably predict new classes -- or, in the case of zero-shot prediction, to improve its performance -- without any additional training. Our technique is a drop-in replacement of the standard prediction rule, swapping argmax with the Fr\'echet mean. We provide a comprehensive theoretical analysis for this approach, studying (i) learning-theoretic results trading off label space diameter, sample complexity, and model dimension, (ii) characterizations of the full range of scenarios in which it is possible to predict any unobserved class, and (iii) an optimal active learning-like next class selection procedure to obtain optimal training classes for when it is not possible to predict the entire range of unobserved classes. Empirically, using easily-available external metrics, our proposed approach, Loki, gains up to 29.7% relative improvement over SimCLR on ImageNet and scales to hundreds of thousands of classes. When no such metric is available, Loki can use self-derived metrics from class embeddings and obtains a 10.5% improvement on pretrained zero-shot models such as CLIP.

Fine-tuning is becoming widely used for leveraging the power of pre-trained foundation models in new downstream tasks. While there are many successes of fine-tuning on various tasks, recent studies have observed challenges in the generalization of fine-tuned models to unseen distributions (i.e., out-of-distribution; OOD). To improve OOD generalization, some previous studies identify the limitations of fine-tuning data and regulate fine-tuning to preserve the general representation learned from pre-training data. However, potential limitations in the pre-training data and models are often ignored. In this paper, we contend that overly relying on the pre-trained representation may hinder fine-tuning from learning essential representations for downstream tasks and thus hurt its OOD generalization. It can be especially catastrophic when new tasks are from different (sub)domains compared to pre-training data. To address the issues in both pre-training and fine-tuning data, we propose a novel generalizable fine-tuning method LEVI (Layer-wise Ensemble of different VIews), where the pre-trained model is adaptively ensembled layer-wise with a small task-specific model, while preserving its efficiencies. By combining two complementing models, LEVI effectively suppresses problematic features in both the fine-tuning data and pre-trained model and preserves useful features for new tasks. Broad experiments with large language and vision models show that LEVI greatly improves fine-tuning generalization via emphasizing different views from fine-tuning data and pre-trained features.

The proliferation of pretrained models, as a result of advancements in pretraining techniques, has led to the emergence of a vast zoo of publicly available models. Effectively utilizing these resources to obtain models with robust out-of-distribution generalization capabilities for downstream tasks has become a crucial area of research. Previous research has primarily focused on identifying the most powerful models within the model zoo, neglecting to fully leverage the diverse inductive biases contained within. This paper argues that the knowledge contained in weaker models is valuable and presents a method for leveraging the diversity within the model zoo to improve out-of-distribution generalization capabilities. Specifically, we investigate the behaviors of various pretrained models across different domains of downstream tasks by characterizing the variations in their encoded representations in terms of two dimensions: diversity shift and correlation shift. This characterization enables us to propose a new algorithm for integrating diverse pretrained models, not limited to the strongest models, in order to achieve enhanced out-of-distribution generalization performance. Our proposed method demonstrates state-of-the-art empirical results on a variety of datasets, thus validating the benefits of utilizing diverse knowledge.

Auto-regressive models have achieved impressive results in 2D image generation by modeling joint distributions in grid space. In this paper, we extend auto-regressive models to 3D domains, and seek a stronger ability of 3D shape generation by improving auto-regressive models at capacity and scalability simultaneously. Firstly, we leverage an ensemble of publicly available 3D datasets to facilitate the training of large-scale models. It consists of a comprehensive collection of approximately 900,000 objects, with multiple properties of meshes, points, voxels, rendered images, and text captions. This diverse labeled dataset, termed Objaverse-Mix, empowers our model to learn from a wide range of object variations. However, directly applying 3D auto-regression encounters critical challenges of high computational demands on volumetric grids and ambiguous auto-regressive order along grid dimensions, resulting in inferior quality of 3D shapes. To this end, we then present a novel framework Argus3D in terms of capacity. Concretely, our approach introduces discrete representation learning based on a latent vector instead of volumetric grids, which not only reduces computational costs but also preserves essential geometric details by learning the joint distributions in a more tractable order. The capacity of conditional generation can thus be realized by simply concatenating various conditioning inputs to the latent vector, such as point clouds, categories, images, and texts. In addition, thanks to the simplicity of our model architecture, we naturally scale up our approach to a larger model with an impressive 3.6 billion parameters, further enhancing the quality of versatile 3D generation. Extensive experiments on four generation tasks demonstrate that Argus3D can synthesize diverse and faithful shapes across multiple categories, achieving remarkable performance.

Foundation models have emerged as a promising approach in time series forecasting (TSF). Existing approaches either fine-tune large language models (LLMs) or build large-scale time-series datasets to develop TSF foundation models. However, these methods face challenges due to the severe cross-domain gap or in-domain heterogeneity. In this paper, we explore a new road to building a TSF foundation model from rich and high-quality natural images, based on the intrinsic similarities between images and time series. To bridge the gap between the two domains, we reformulate the TSF task as an image reconstruction task, which is further processed by a visual masked autoencoder (MAE) self-supervised pre-trained on the ImageNet dataset. Surprisingly, without further adaptation in the time-series domain, the proposed VisionTS could achieve superior zero-shot forecasting performance compared to existing TSF foundation models. With minimal fine-tuning, VisionTS could further improve the forecasting and achieve state-of-the-art performance in most cases. These findings suggest that visual models could be a free lunch for TSF and highlight the potential for future cross-domain research between computer vision and TSF. Our code is publicly available at https://github.com/Keytoyze/VisionTS.

We develop task scaling laws and model ladders to predict the individual task performance of pretrained language models (LMs) in the overtrained setting. Standard power laws for language modeling loss cannot accurately model task performance. Therefore, we leverage a two-step prediction approach: first use model and data size to predict a task-specific loss, and then use this task loss to predict task performance. We train a set of small-scale "ladder" models, collect data points to fit the parameterized functions of the two prediction steps, and make predictions for two target models: a 7B model trained to 4T tokens and a 13B model trained to 5T tokens. Training the ladder models only costs 1% of the compute used for the target models. On four multiple-choice tasks written in ranked classification format, we can predict the accuracy of both target models within 2 points of absolute error. We have higher prediction error on four other tasks (average absolute error 6.9) and find that these are often tasks with higher variance in task metrics. We also find that using less compute to train fewer ladder models tends to deteriorate predictions. Finally, we empirically show that our design choices and the two-step approach lead to superior performance in establishing scaling laws.

Conformal prediction is a powerful tool to generate uncertainty sets with guaranteed coverage using any predictive model, under the assumption that the training and test data are i.i.d.. Recently, it has been shown that adversarial examples are able to manipulate conformal methods to construct prediction sets with invalid coverage rates, as the i.i.d. assumption is violated. To address this issue, a recent work, Randomized Smoothed Conformal Prediction (RSCP), was first proposed to certify the robustness of conformal prediction methods to adversarial noise. However, RSCP has two major limitations: (i) its robustness guarantee is flawed when used in practice and (ii) it tends to produce large uncertainty sets. To address these limitations, we first propose a novel framework called RSCP+ to provide provable robustness guarantee in evaluation, which fixes the issues in the original RSCP method. Next, we propose two novel methods, Post-Training Transformation (PTT) and Robust Conformal Training (RCT), to effectively reduce prediction set size with little computation overhead. Experimental results in CIFAR10, CIFAR100, and ImageNet suggest the baseline method only yields trivial predictions including full label set, while our methods could boost the efficiency by up to 4.36times, 5.46times, and 16.9times respectively and provide practical robustness guarantee. Our codes are available at https://github.com/Trustworthy-ML-Lab/Provably-Robust-Conformal-Prediction.

Formula-driven supervised learning (FDSL) is a pre-training method that relies on synthetic images generated from mathematical formulae such as fractals. Prior work on FDSL has shown that pre-training vision transformers on such synthetic datasets can yield competitive accuracy on a wide range of downstream tasks. These synthetic images are categorized according to the parameters in the mathematical formula that generate them. In the present work, we hypothesize that the process for generating different instances for the same category in FDSL, can be viewed as a form of data augmentation. We validate this hypothesis by replacing the instances with data augmentation, which means we only need a single image per category. Our experiments shows that this one-instance fractal database (OFDB) performs better than the original dataset where instances were explicitly generated. We further scale up OFDB to 21,000 categories and show that it matches, or even surpasses, the model pre-trained on ImageNet-21k in ImageNet-1k fine-tuning. The number of images in OFDB is 21k, whereas ImageNet-21k has 14M. This opens new possibilities for pre-training vision transformers with much smaller datasets.

FourCastNet, short for Fourier Forecasting Neural Network, is a global data-driven weather forecasting model that provides accurate short to medium-range global predictions at 0.25^{circ} resolution. FourCastNet accurately forecasts high-resolution, fast-timescale variables such as the surface wind speed, precipitation, and atmospheric water vapor. It has important implications for planning wind energy resources, predicting extreme weather events such as tropical cyclones, extra-tropical cyclones, and atmospheric rivers. FourCastNet matches the forecasting accuracy of the ECMWF Integrated Forecasting System (IFS), a state-of-the-art Numerical Weather Prediction (NWP) model, at short lead times for large-scale variables, while outperforming IFS for variables with complex fine-scale structure, including precipitation. FourCastNet generates a week-long forecast in less than 2 seconds, orders of magnitude faster than IFS. The speed of FourCastNet enables the creation of rapid and inexpensive large-ensemble forecasts with thousands of ensemble-members for improving probabilistic forecasting. We discuss how data-driven deep learning models such as FourCastNet are a valuable addition to the meteorology toolkit to aid and augment NWP models.

Research in self-supervised learning (SSL) with natural images has progressed rapidly in recent years and is now increasingly being applied to and benchmarked with datasets containing remotely sensed imagery. A common benchmark case is to evaluate SSL pre-trained model embeddings on datasets of remotely sensed imagery with small patch sizes, e.g., 32x32 pixels, whereas standard SSL pre-training takes place with larger patch sizes, e.g., 224x224. Furthermore, pre-training methods tend to use different image normalization preprocessing steps depending on the dataset. In this paper, we show, across seven satellite and aerial imagery datasets of varying resolution, that by simply following the preprocessing steps used in pre-training (precisely, image sizing and normalization methods), one can achieve significant performance improvements when evaluating the extracted features on downstream tasks -- an important detail overlooked in previous work in this space. We show that by following these steps, ImageNet pre-training remains a competitive baseline for satellite imagery based transfer learning tasks -- for example we find that these steps give +32.28 to overall accuracy on the So2Sat random split dataset and +11.16 on the EuroSAT dataset. Finally, we report comprehensive benchmark results with a variety of simple baseline methods for each of the seven datasets, forming an initial benchmark suite for remote sensing imagery.

We study subsampling-based ridge ensembles in the proportional asymptotics regime, where the feature size grows proportionally with the sample size such that their ratio converges to a constant. By analyzing the squared prediction risk of ridge ensembles as a function of the explicit penalty lambda and the limiting subsample aspect ratio phi_s (the ratio of the feature size to the subsample size), we characterize contours in the (lambda, phi_s)-plane at any achievable risk. As a consequence, we prove that the risk of the optimal full ridgeless ensemble (fitted on all possible subsamples) matches that of the optimal ridge predictor. In addition, we prove strong uniform consistency of generalized cross-validation (GCV) over the subsample sizes for estimating the prediction risk of ridge ensembles. This allows for GCV-based tuning of full ridgeless ensembles without sample splitting and yields a predictor whose risk matches optimal ridge risk.

3D Gaussian Splatting (3DGS) has demonstrated remarkable effectiveness in novel view synthesis (NVS). However, 3DGS tends to overfit when trained with sparse views, limiting its generalization to novel viewpoints. In this paper, we address this overfitting issue by introducing Self-Ensembling Gaussian Splatting (SE-GS). We achieve self-ensembling by incorporating an uncertainty-aware perturbation strategy during training. A Delta-model and a Sigma-model are jointly trained on the available images. The Delta-model is dynamically perturbed based on rendering uncertainty across training steps, generating diverse perturbed models with negligible computational overhead. Discrepancies between the Sigma-model and these perturbed models are minimized throughout training, forming a robust ensemble of 3DGS models. This ensemble, represented by the Sigma-model, is then used to generate novel-view images during inference. Experimental results on the LLFF, Mip-NeRF360, DTU, and MVImgNet datasets demonstrate that our approach enhances NVS quality under few-shot training conditions, outperforming existing state-of-the-art methods. The code is released at: https://sailor-z.github.io/projects/SEGS.html.

Adapting a pre-trained foundation model on downstream tasks should ensure robustness against distribution shifts without the need to retrain the whole model. Although existing weight interpolation methods are simple yet effective, we argue their static nature limits downstream performance while achieving efficiency. In this work, we propose DaWin, a training-free dynamic weight interpolation method that leverages the entropy of individual models over each unlabeled test sample to assess model expertise, and compute per-sample interpolation coefficients dynamically. Unlike previous works that typically rely on additional training to learn such coefficients, our approach requires no training. Then, we propose a mixture modeling approach that greatly reduces inference overhead raised by dynamic interpolation. We validate DaWin on the large-scale visual recognition benchmarks, spanning 14 tasks across robust fine-tuning -- ImageNet and derived five distribution shift benchmarks -- and multi-task learning with eight classification tasks. Results demonstrate that DaWin achieves significant performance gain in considered settings, with minimal computational overhead. We further discuss DaWin's analytic behavior to explain its empirical success.

We show that taking the width and depth to infinity in a deep neural network with skip connections, when branches are scaled by 1/depth (the only nontrivial scaling), result in the same covariance structure no matter how that limit is taken. This explains why the standard infinite-width-then-depth approach provides practical insights even for networks with depth of the same order as width. We also demonstrate that the pre-activations, in this case, have Gaussian distributions which has direct applications in Bayesian deep learning. We conduct extensive simulations that show an excellent match with our theoretical findings.

Training classifiers is difficult with severe class imbalance, but many rare events are the culmination of a sequence with much more common intermediate outcomes. For example, in online marketing a user first sees an ad, then may click on it, and finally may make a purchase; estimating the probability of purchases is difficult because of their rarity. We show both theoretically and through data experiments that the more abundant data in earlier steps may be leveraged to improve estimation of probabilities of rare events. We present PRESTO, a relaxation of the proportional odds model for ordinal regression. Instead of estimating weights for one separating hyperplane that is shifted by separate intercepts for each of the estimated Bayes decision boundaries between adjacent pairs of categorical responses, we estimate separate weights for each of these transitions. We impose an L1 penalty on the differences between weights for the same feature in adjacent weight vectors in order to shrink towards the proportional odds model. We prove that PRESTO consistently estimates the decision boundary weights under a sparsity assumption. Synthetic and real data experiments show that our method can estimate rare probabilities in this setting better than both logistic regression on the rare category, which fails to borrow strength from more abundant categories, and the proportional odds model, which is too inflexible.

We present a novel deep learning approach to approximate the solution of large, sparse, symmetric, positive-definite linear systems of equations. These systems arise from many problems in applied science, e.g., in numerical methods for partial differential equations. Algorithms for approximating the solution to these systems are often the bottleneck in problems that require their solution, particularly for modern applications that require many millions of unknowns. Indeed, numerical linear algebra techniques have been investigated for many decades to alleviate this computational burden. Recently, data-driven techniques have also shown promise for these problems. Motivated by the conjugate gradients algorithm that iteratively selects search directions for minimizing the matrix norm of the approximation error, we design an approach that utilizes a deep neural network to accelerate convergence via data-driven improvement of the search directions. Our method leverages a carefully chosen convolutional network to approximate the action of the inverse of the linear operator up to an arbitrary constant. We train the network using unsupervised learning with a loss function equal to the L^2 difference between an input and the system matrix times the network evaluation, where the unspecified constant in the approximate inverse is accounted for. We demonstrate the efficacy of our approach on spatially discretized Poisson equations with millions of degrees of freedom arising in computational fluid dynamics applications. Unlike state-of-the-art learning approaches, our algorithm is capable of reducing the linear system residual to a given tolerance in a small number of iterations, independent of the problem size. Moreover, our method generalizes effectively to various systems beyond those encountered during training.

Preconditioned gradient methods are among the most general and powerful tools in optimization. However, preconditioning requires storing and manipulating prohibitively large matrices. We describe and analyze a new structure-aware preconditioning algorithm, called Shampoo, for stochastic optimization over tensor spaces. Shampoo maintains a set of preconditioning matrices, each of which operates on a single dimension, contracting over the remaining dimensions. We establish convergence guarantees in the stochastic convex setting, the proof of which builds upon matrix trace inequalities. Our experiments with state-of-the-art deep learning models show that Shampoo is capable of converging considerably faster than commonly used optimizers. Although it involves a more complex update rule, Shampoo's runtime per step is comparable to that of simple gradient methods such as SGD, AdaGrad, and Adam.

Complex prediction models such as deep learning are the output from fitting machine learning, neural networks, or AI models to a set of training data. These are now standard tools in science. A key challenge with the current generation of models is that they are highly parameterized, which makes describing and interpreting the prediction strategies difficult. We use topological data analysis to transform these complex prediction models into pictures representing a topological view. The result is a map of the predictions that enables inspection. The methods scale up to large datasets across different domains and enable us to detect labeling errors in training data, understand generalization in image classification, and inspect predictions of likely pathogenic mutations in the BRCA1 gene.

Graph-based deep learning methods have become popular tools to process collections of correlated time series. Differently from traditional multivariate forecasting methods, neural graph-based predictors take advantage of pairwise relationships by conditioning forecasts on a (possibly dynamic) graph spanning the time series collection. The conditioning can take the form of an architectural inductive bias on the neural forecasting architecture, resulting in a family of deep learning models called spatiotemporal graph neural networks. Such relational inductive biases enable the training of global forecasting models on large time-series collections, while at the same time localizing predictions w.r.t. each element in the set (i.e., graph nodes) by accounting for local correlations among them (i.e., graph edges). Indeed, recent theoretical and practical advances in graph neural networks and deep learning for time series forecasting make the adoption of such processing frameworks appealing and timely. However, most of the studies in the literature focus on proposing variations of existing neural architectures by taking advantage of modern deep learning practices, while foundational and methodological aspects have not been subject to systematic investigation. To fill the gap, this paper aims to introduce a comprehensive methodological framework that formalizes the forecasting problem and provides design principles for graph-based predictive models and methods to assess their performance. At the same time, together with an overview of the field, we provide design guidelines, recommendations, and best practices, as well as an in-depth discussion of open challenges and future research directions.

Pretraining methods are typically compared by evaluating the accuracy of linear classifiers, transfer learning performance, or visually inspecting the representation manifold's (RM) lower-dimensional projections. We show that the differences between methods can be understood more clearly by investigating the RM directly, which allows for a more detailed comparison. To this end, we propose a framework and new metric to measure and compare different RMs. We also investigate and report on the RM characteristics for various pretraining methods. These characteristics are measured by applying sequentially larger local alterations to the input data, using white noise injections and Projected Gradient Descent (PGD) adversarial attacks, and then tracking each datapoint. We calculate the total distance moved for each datapoint and the relative change in distance between successive alterations. We show that self-supervised methods learn an RM where alterations lead to large but constant size changes, indicating a smoother RM than fully supervised methods. We then combine these measurements into one metric, the Representation Manifold Quality Metric (RMQM), where larger values indicate larger and less variable step sizes, and show that RMQM correlates positively with performance on downstream tasks.

While machine-learned models are now routinely employed to facilitate astronomical inquiry, model inputs tend to be limited to a primary data source (namely images or time series) and, in the more advanced approaches, some metadata. Yet with the growing use of wide-field, multiplexed observational resources, individual sources of interest often have a broad range of observational modes available. Here we construct an astronomical multimodal dataset and propose AstroM^3, a self-supervised pre-training approach that enables a model to learn from multiple modalities simultaneously. Specifically, we extend the CLIP (Contrastive Language-Image Pretraining) model to a trimodal setting, allowing the integration of time-series photometry data, spectra, and astrophysical metadata. In a fine-tuning supervised setting, our results demonstrate that CLIP pre-training improves classification performance for time-series photometry, where accuracy increases from 84.6% to 91.5%. Furthermore, CLIP boosts classification accuracy by up to 12.6% when the availability of labeled data is limited, showing the effectiveness of leveraging larger corpora of unlabeled data. In addition to fine-tuned classification, we can use the trained model in other downstream tasks that are not explicitly contemplated during the construction of the self-supervised model. In particular we show the efficacy of using the learned embeddings for misclassifications identification, similarity search, and anomaly detection. One surprising highlight is the "rediscovery" of Mira subtypes and two Rotational variable subclasses using manifold learning and dimension reduction algorithm. To our knowledge this is the first construction of an n>2 mode model in astronomy. Extensions to n>3 modes is naturally anticipated with this approach.

Post-training has emerged as a crucial paradigm for adapting large-scale pre-trained models to various tasks, whose effects are fully reflected by delta parameters (i.e., the disparity between post-trained and pre-trained parameters). While numerous studies have explored delta parameter properties via operations like pruning, quantization, low-rank approximation, and extrapolation, a unified framework for systematically examining these characteristics has been lacking. In this paper, we propose a novel perspective based on Riemann sum approximation of the loss function to elucidate delta parameter editing operations. Our analysis categorizes existing methods into three classes based on their post-editing performance: competitive, decreased, and improved, explaining how they are expressed by the Riemann sum approximation term and how they alter the model performance. Extensive experiments on both visual and language models, including ViT, LLaMA 3, Qwen 2, and Mistral, corroborate our theoretical findings. Furthermore, we introduce extensions to existing techniques like DARE and BitDelta, highlighting their limitations in leveraging the properties of delta parameters and reorganizing them into general expressions to enhance the applicability and effectiveness of delta parameter editing in post-trained models.

Recent years have seen a surge in deep learning approaches to accelerate numerical solvers, which provide faithful but computationally intensive simulations of the physical world. These deep surrogates are generally trained in a supervised manner from limited amounts of data slowly generated by the same solver they intend to accelerate. We propose an open-source framework that enables the online training of these models from a large ensemble run of simulations. It leverages multiple levels of parallelism to generate rich datasets. The framework avoids I/O bottlenecks and storage issues by directly streaming the generated data. A training reservoir mitigates the inherent bias of streaming while maximizing GPU throughput. Experiment on training a fully connected network as a surrogate for the heat equation shows the proposed approach enables training on 8TB of data in 2 hours with an accuracy improved by 47% and a batch throughput multiplied by 13 compared to a traditional offline procedure.

Model selection is a strategy aimed at creating accurate and robust models. A key challenge in designing these algorithms is identifying the optimal model for classifying any particular input sample. This paper addresses this challenge and proposes a novel framework for differentiable model selection integrating machine learning and combinatorial optimization. The framework is tailored for ensemble learning, a strategy that combines the outputs of individually pre-trained models, and learns to select appropriate ensemble members for a particular input sample by transforming the ensemble learning task into a differentiable selection program trained end-to-end within the ensemble learning model. Tested on various tasks, the proposed framework demonstrates its versatility and effectiveness, outperforming conventional and advanced consensus rules across a variety of settings and learning tasks.

Large-scale self-supervised pre-training has paved the way for one foundation model to handle many different vision tasks. Most pre-training methodologies train a single model of a certain size at one time. Nevertheless, various computation or storage constraints in real-world scenarios require substantial efforts to develop a series of models with different sizes to deploy. Thus, in this study, we propose a novel tri-branch self-supervised training framework, termed as POA (Pre-training Once for All), to tackle this aforementioned issue. Our approach introduces an innovative elastic student branch into a modern self-distillation paradigm. At each pre-training step, we randomly sample a sub-network from the original student to form the elastic student and train all branches in a self-distilling fashion. Once pre-trained, POA allows the extraction of pre-trained models of diverse sizes for downstream tasks. Remarkably, the elastic student facilitates the simultaneous pre-training of multiple models with different sizes, which also acts as an additional ensemble of models of various sizes to enhance representation learning. Extensive experiments, including k-nearest neighbors, linear probing evaluation and assessments on multiple downstream tasks demonstrate the effectiveness and advantages of our POA. It achieves state-of-the-art performance using ViT, Swin Transformer and ResNet backbones, producing around a hundred models with different sizes through a single pre-training session. The code is available at: https://github.com/Qichuzyy/POA.

When training deep learning models, the performance depends largely on the selected hyperparameters. However, hyperparameter optimization (HPO) is often one of the most expensive parts of model design. Classical HPO methods treat this as a black-box optimization problem. However, gray-box HPO methods, which incorporate more information about the setup, have emerged as a promising direction for more efficient optimization. For example, using intermediate loss evaluations to terminate bad selections. In this work, we propose an HPO method for neural networks using logged checkpoints of the trained weights to guide future hyperparameter selections. Our method, Forecasting Model Search (FMS), embeds weights into a Gaussian process deep kernel surrogate model, using a permutation-invariant graph metanetwork to be data-efficient with the logged network weights. To facilitate reproducibility and further research, we open-source our code at https://github.com/NVlabs/forecasting-model-search.

Most existing forecasting systems are memory-based methods, which attempt to mimic human forecasting ability by employing various memory mechanisms and have progressed in temporal modeling for memory dependency. Nevertheless, an obvious weakness of this paradigm is that it can only model limited historical dependence and can not transcend the past. In this paper, we rethink the temporal dependence of event evolution and propose a novel memory-anticipation-based paradigm to model an entire temporal structure, including the past, present, and future. Based on this idea, we present Memory-and-Anticipation Transformer (MAT), a memory-anticipation-based approach, to address the online action detection and anticipation tasks. In addition, owing to the inherent superiority of MAT, it can process online action detection and anticipation tasks in a unified manner. The proposed MAT model is tested on four challenging benchmarks TVSeries, THUMOS'14, HDD, and EPIC-Kitchens-100, for online action detection and anticipation tasks, and it significantly outperforms all existing methods. Code is available at https://github.com/Echo0125/Memory-and-Anticipation-Transformer.

Equivariant networks are specifically designed to ensure consistent behavior with respect to a set of input transformations, leading to higher sample efficiency and more accurate and robust predictions. However, redesigning each component of prevalent deep neural network architectures to achieve chosen equivariance is a difficult problem and can result in a computationally expensive network during both training and inference. A recently proposed alternative towards equivariance that removes the architectural constraints is to use a simple canonicalization network that transforms the input to a canonical form before feeding it to an unconstrained prediction network. We show here that this approach can effectively be used to make a large pretrained network equivariant. However, we observe that the produced canonical orientations can be misaligned with those of the training distribution, hindering performance. Using dataset-dependent priors to inform the canonicalization function, we are able to make large pretrained models equivariant while maintaining their performance. This significantly improves the robustness of these models to deterministic transformations of the data, such as rotations. We believe this equivariant adaptation of large pretrained models can help their domain-specific applications with known symmetry priors.

In medical applications, deep learning methods are built to automate diagnostic tasks. However, a clinically relevant question that practitioners usually face, is how to predict the future trajectory of a disease (prognosis). Current methods for such a problem often require domain knowledge, and are complicated to apply. In this paper, we formulate the prognosis prediction problem as a one-to-many forecasting problem from multimodal data. Inspired by a clinical decision-making process with two agents -- a radiologist and a general practitioner, we model a prognosis prediction problem with two transformer-based components that share information between each other. The first block in this model aims to analyze the imaging data, and the second block leverages the internal representations of the first one as inputs, also fusing them with auxiliary patient data. We show the effectiveness of our method in predicting the development of structural knee osteoarthritis changes over time. Our results show that the proposed method outperforms the state-of-the-art baselines in terms of various performance metrics. In addition, we empirically show that the existence of the multi-agent transformers with depths of 2 is sufficient to achieve good performances. Our code is publicly available at https://github.com/MIPT-Oulu/CLIMAT.

The recent success of large foundation models in artificial intelligence has prompted the emergence of chemical pre-trained models. Despite the growing interest in large molecular pre-trained models that provide informative representations for downstream tasks, attempts for multimodal pre-training approaches on the molecule domain were limited. To address this, we present a novel multimodal molecular pre-trained model that incorporates the modalities of structure and biochemical properties, drawing inspiration from recent advances in multimodal learning techniques. Our proposed model pipeline of data handling and training objectives aligns the structure/property features in a common embedding space, which enables the model to regard bidirectional information between the molecules' structure and properties. These contributions emerge synergistic knowledge, allowing us to tackle both multimodal and unimodal downstream tasks through a single model. Through extensive experiments, we demonstrate that our model shows remarkable capabilities in solving various meaningful chemical challenges, including conditional molecule generation, property prediction, molecule classification, and reaction prediction.

A recent trend in explainable AI research has focused on surrogate modeling, where neural networks are approximated as simpler ML algorithms such as kernel machines. A second trend has been to utilize kernel functions in various explain-by-example or data attribution tasks. In this work, we combine these two trends to analyze approximate empirical neural tangent kernels (eNTK) for data attribution. Approximation is critical for eNTK analysis due to the high computational cost to compute the eNTK. We define new approximate eNTK and perform novel analysis on how well the resulting kernel machine surrogate models correlate with the underlying neural network. We introduce two new random projection variants of approximate eNTK which allow users to tune the time and memory complexity of their calculation. We conclude that kernel machines using approximate neural tangent kernel as the kernel function are effective surrogate models, with the introduced trace NTK the most consistent performer. Open source software allowing users to efficiently calculate kernel functions in the PyTorch framework is available (https://github.com/pnnl/projection\_ntk).

Identifying how much a model {p}_{theta}(Y|X) knows about the stochastic real-world process p(Y|X) it was trained on is important to ensure it avoids producing incorrect or "hallucinated" answers or taking unsafe actions. But this is difficult for generative models because probabilistic predictions do not distinguish between per-response noise (aleatoric uncertainty) and lack of knowledge about the process (epistemic uncertainty), and existing epistemic uncertainty quantification techniques tend to be overconfident when the model underfits. We propose a general strategy for teaching a model to both approximate p(Y|X) and also estimate the remaining gaps between {p}_{theta}(Y|X) and p(Y|X): train it to predict pairs of independent responses drawn from the true conditional distribution, allow it to "cheat" by observing one response while predicting the other, then measure how much it cheats. Remarkably, we prove that being good at cheating (i.e. cheating whenever it improves your prediction) is equivalent to being second-order calibrated, a principled extension of ordinary calibration that allows us to construct provably-correct frequentist confidence intervals for p(Y|X) and detect incorrect responses with high probability. We demonstrate empirically that our approach accurately estimates how much models don't know across ambiguous image classification, (synthetic) language modeling, and partially-observable navigation tasks, outperforming existing techniques.

Numerical simulations in climate, chemistry, or astrophysics are computationally too expensive for uncertainty quantification or parameter-exploration at high-resolution. Reduced-order or surrogate models are multiple orders of magnitude faster, but traditional surrogates are inflexible or inaccurate and pure machine learning (ML)-based surrogates too data-hungry. We propose a hybrid, flexible surrogate model that exploits known physics for simulating large-scale dynamics and limits learning to the hard-to-model term, which is called parametrization or closure and captures the effect of fine- onto large-scale dynamics. Leveraging neural operators, we are the first to learn grid-independent, non-local, and flexible parametrizations. Our multiscale neural operator is motivated by a rich literature in multiscale modeling, has quasilinear runtime complexity, is more accurate or flexible than state-of-the-art parametrizations and demonstrated on the chaotic equation multiscale Lorenz96.

Approximating nonlinear differential equations using a neural network provides a robust and efficient tool for various scientific computing tasks, including real-time predictions, inverse problems, optimal controls, and surrogate modeling. Previous works have focused on embedding dynamical systems into networks through two approaches: learning a single solution operator (i.e., the mapping from input parametrized functions to solutions) or learning the governing system of equations (i.e., the constitutive model relative to the state variables). Both of these approaches yield different representations for the same underlying data or function. Additionally, observing that families of differential equations often share key characteristics, we seek one network representation across a wide range of equations. Our method, called Predicting Operators and Symbolic Expressions (PROSE), learns maps from multimodal inputs to multimodal outputs, capable of generating both numerical predictions and mathematical equations. By using a transformer structure and a feature fusion approach, our network can simultaneously embed sets of solution operators for various parametric differential equations using a single trained network. Detailed experiments demonstrate that the network benefits from its multimodal nature, resulting in improved prediction accuracy and better generalization. The network is shown to be able to handle noise in the data and errors in the symbolic representation, including noisy numerical values, model misspecification, and erroneous addition or deletion of terms. PROSE provides a new neural network framework for differential equations which allows for more flexibility and generality in learning operators and governing equations from data.