Daily Papers

Efficient molecular modeling and design are crucial for the discovery and exploration of novel molecules, and the incorporation of deep learning methods has revolutionized this field. In particular, large language models (LLMs) offer a fresh approach to tackle scientific problems from a natural language processing (NLP) perspective, introducing a research paradigm called scientific language modeling (SLM). However, two key issues remain: how to quantify the match between model and data modalities and how to identify the knowledge-learning preferences of models. To address these challenges, we propose a multi-modal benchmark, named ChEBI-20-MM, and perform 1263 experiments to assess the model's compatibility with data modalities and knowledge acquisition. Through the modal transition probability matrix, we provide insights into the most suitable modalities for tasks. Furthermore, we introduce a statistically interpretable approach to discover context-specific knowledge mapping by localized feature filtering. Our pioneering analysis offers an exploration of the learning mechanism and paves the way for advancing SLM in molecular science.

sec:abstract Large Language Models (LLMs) have shown promise in assisting scientific discovery. However, such applications are currently limited by LLMs' deficiencies in understanding intricate scientific concepts, deriving symbolic equations, and solving advanced numerical calculations. To bridge these gaps, we introduce SciGLM, a suite of scientific language models able to conduct college-level scientific reasoning. Central to our approach is a novel self-reflective instruction annotation framework to address the data scarcity challenge in the science domain. This framework leverages existing LLMs to generate step-by-step reasoning for unlabelled scientific questions, followed by a process of self-reflective critic-and-revise. Applying this framework, we curated SciInstruct, a diverse and high-quality dataset encompassing mathematics, physics, chemistry, and formal proofs. We fine-tuned the ChatGLM family of language models with SciInstruct, enhancing their capabilities in scientific and mathematical reasoning. Remarkably, SciGLM consistently improves both the base model (ChatGLM3-6B-Base) and larger-scale models (12B and 32B), without sacrificing the language understanding capabilities of the base model. This makes SciGLM a suitable foundational model to facilitate diverse scientific discovery tasks. For the benefit of the wider research community, we release SciInstruct, SciGLM, alongside a self-reflective framework and fine-tuning code at https://github.com/THUDM/SciGLM.

We present MatSci-NLP, a natural language benchmark for evaluating the performance of natural language processing (NLP) models on materials science text. We construct the benchmark from publicly available materials science text data to encompass seven different NLP tasks, including conventional NLP tasks like named entity recognition and relation classification, as well as NLP tasks specific to materials science, such as synthesis action retrieval which relates to creating synthesis procedures for materials. We study various BERT-based models pretrained on different scientific text corpora on MatSci-NLP to understand the impact of pretraining strategies on understanding materials science text. Given the scarcity of high-quality annotated data in the materials science domain, we perform our fine-tuning experiments with limited training data to encourage the generalize across MatSci-NLP tasks. Our experiments in this low-resource training setting show that language models pretrained on scientific text outperform BERT trained on general text. MatBERT, a model pretrained specifically on materials science journals, generally performs best for most tasks. Moreover, we propose a unified text-to-schema for multitask learning on \benchmark and compare its performance with traditional fine-tuning methods. In our analysis of different training methods, we find that our proposed text-to-schema methods inspired by question-answering consistently outperform single and multitask NLP fine-tuning methods. The code and datasets are publicly available at https://github.com/BangLab-UdeM-Mila/NLP4MatSci-ACL23.

As large language models (LLMs) have been deployed in various real-world settings, concerns about the harm they may propagate have grown. Various jailbreaking techniques have been developed to expose the vulnerabilities of these models and improve their safety. This work reveals that many state-of-the-art LLMs are vulnerable to malicious requests hidden behind scientific language. Specifically, our experiments with GPT4o, GPT4o-mini, GPT-4, LLama3-405B-Instruct, Llama3-70B-Instruct, Cohere, Gemini models demonstrate that, the models' biases and toxicity substantially increase when prompted with requests that deliberately misinterpret social science and psychological studies as evidence supporting the benefits of stereotypical biases. Alarmingly, these models can also be manipulated to generate fabricated scientific arguments claiming that biases are beneficial, which can be used by ill-intended actors to systematically jailbreak these strong LLMs. Our analysis studies various factors that contribute to the models' vulnerabilities to malicious requests in academic language. Mentioning author names and venues enhances the persuasiveness of models, and the bias scores increase as dialogues progress. Our findings call for a more careful investigation on the use of scientific data for training LLMs.

The success of language models, especially transformer-based architectures, has trickled into other domains giving rise to "scientific language models" that operate on small molecules, proteins or polymers. In chemistry, language models contribute to accelerating the molecule discovery cycle as evidenced by promising recent findings in early-stage drug discovery. Here, we review the role of language models in molecular discovery, underlining their strength in de novo drug design, property prediction and reaction chemistry. We highlight valuable open-source software assets thus lowering the entry barrier to the field of scientific language modeling. Last, we sketch a vision for future molecular design that combines a chatbot interface with access to computational chemistry tools. Our contribution serves as a valuable resource for researchers, chemists, and AI enthusiasts interested in understanding how language models can and will be used to accelerate chemical discovery.

Activity and property prediction models are the central workhorses in drug discovery and materials sciences, but currently they have to be trained or fine-tuned for new tasks. Without training or fine-tuning, scientific language models could be used for such low-data tasks through their announced zero- and few-shot capabilities. However, their predictive quality at activity prediction is lacking. In this work, we envision a novel type of activity prediction model that is able to adapt to new prediction tasks at inference time, via understanding textual information describing the task. To this end, we propose a new architecture with separate modules for chemical and natural language inputs, and a contrastive pre-training objective on data from large biochemical databases. In extensive experiments, we show that our method CLAMP yields improved predictive performance on few-shot learning benchmarks and zero-shot problems in drug discovery. We attribute the advances of our method to the modularized architecture and to our pre-training objective.

Large language models (LLMs) have achieved huge success for their general knowledge and ability to solve a wide spectrum of tasks in natural language processing (NLP). Due to their impressive abilities, LLMs have shed light on potential inter-discipline applications to foster scientific discoveries of a specific domain by using artificial intelligence (AI for science, AI4S). In the meantime, utilizing NLP techniques in geoscience research and practice is wide and convoluted, contributing from knowledge extraction and document classification to question answering and knowledge discovery. In this work, we take the initial step to leverage LLM for science, through a rather straightforward approach. We try to specialize an LLM into geoscience, by further pre-training the model with a vast amount of texts in geoscience, as well as supervised fine-tuning (SFT) the resulting model with our custom collected instruction tuning dataset. These efforts result in a model GeoGalactica consisting of 30 billion parameters. To our best knowledge, it is the largest language model for the geoscience domain. More specifically, GeoGalactica is from further pre-training of Galactica. We train GeoGalactica over a geoscience-related text corpus containing 65 billion tokens curated from extensive data sources in the big science project Deep-time Digital Earth (DDE), preserving as the largest geoscience-specific text corpus. Then we fine-tune the model with 1 million pairs of instruction-tuning data consisting of questions that demand professional geoscience knowledge to answer. In this technical report, we will illustrate in detail all aspects of GeoGalactica, including data collection, data cleaning, base model selection, pre-training, SFT, and evaluation. We open-source our data curation tools and the checkpoints of GeoGalactica during the first 3/4 of pre-training.

Computing in the life sciences has undergone a transformative evolution, from early computational models in the 1950s to the applications of artificial intelligence (AI) and machine learning (ML) seen today. This paper highlights key milestones and technological advancements through the historical development of computing in the life sciences. The discussion includes the inception of computational models for biological processes, the advent of bioinformatics tools, and the integration of AI/ML in modern life sciences research. Attention is given to AI-enabled tools used in the life sciences, such as scientific large language models and bio-AI tools, examining their capabilities, limitations, and impact to biological risk. This paper seeks to clarify and establish essential terminology and concepts to ensure informed decision-making and effective communication across disciplines.

The success of neural language models (LMs) on many technological tasks has brought about their potential relevance as scientific theories of language despite some clear differences between LM training and child language acquisition. In this paper we argue that some of the most prominent benchmarks for evaluating the syntactic capacities of LMs may not be sufficiently rigorous. In particular, we show that the template-based benchmarks lack the structural diversity commonly found in the theoretical and psychological studies of language. When trained on small-scale data modeling child language acquisition, the LMs can be readily matched by simple baseline models. We advocate for the use of the readily available, carefully curated datasets that have been evaluated for gradient acceptability by large pools of native speakers and are designed to probe the structural basis of grammar specifically. On one such dataset, the LI-Adger dataset, LMs evaluate sentences in a way inconsistent with human language users. We conclude with suggestions for better connecting LMs with the empirical study of child language acquisition.

In this paper, we champion the use of structured and semantic content representation of discourse-based scholarly communication, inspired by tools like Wikipedia infoboxes or structured Amazon product descriptions. These representations provide users with a concise overview, aiding scientists in navigating the dense academic landscape. Our novel automated approach leverages the robust text generation capabilities of LLMs to produce structured scholarly contribution summaries, offering both a practical solution and insights into LLMs' emergent abilities. For LLMs, the prime focus is on improving their general intelligence as conversational agents. We argue that these models can also be applied effectively in information extraction (IE), specifically in complex IE tasks within terse domains like Science. This paradigm shift replaces the traditional modular, pipelined machine learning approach with a simpler objective expressed through instructions. Our results show that finetuned FLAN-T5 with 1000x fewer parameters than the state-of-the-art GPT-davinci is competitive for the task.

Large language models (LLMs) trained on general domain corpora showed remarkable results on natural language processing (NLP) tasks. However, previous research demonstrated LLMs trained using domain-focused corpora perform better on specialized tasks. Inspired by this pivotal insight, we developed INDUS, a comprehensive suite of LLMs tailored for the Earth science, biology, physics, heliophysics, planetary sciences and astrophysics domains and trained using curated scientific corpora drawn from diverse data sources. The suite of models include: (1) an encoder model trained using domain-specific vocabulary and corpora to address natural language understanding tasks, (2) a contrastive-learning-based general text embedding model trained using a diverse set of datasets drawn from multiple sources to address information retrieval tasks and (3) smaller versions of these models created using knowledge distillation techniques to address applications which have latency or resource constraints. We also created three new scientific benchmark datasets namely, CLIMATE-CHANGE-NER (entity-recognition), NASA-QA (extractive QA) and NASA-IR (IR) to accelerate research in these multi-disciplinary fields. Finally, we show that our models outperform both general-purpose encoders (RoBERTa) and existing domain-specific encoders (SciBERT) on these new tasks as well as existing benchmark tasks in the domains of interest.

The exponential growth of online textual content across diverse domains has necessitated advanced methods for automated text classification. Large Language Models (LLMs) based on transformer architectures have shown significant success in this area, particularly in natural language processing (NLP) tasks. However, general-purpose LLMs often struggle with domain-specific content, such as scientific texts, due to unique challenges like specialized vocabulary and imbalanced data. In this study, we fine-tune four state-of-the-art LLMs BERT, SciBERT, BioBERT, and BlueBERT on three datasets derived from the WoS-46985 dataset to evaluate their performance in scientific text classification. Our experiments reveal that domain-specific models, particularly SciBERT, consistently outperform general-purpose models in both abstract-based and keyword-based classification tasks. Additionally, we compare our achieved results with those reported in the literature for deep learning models, further highlighting the advantages of LLMs, especially when utilized in specific domains. The findings emphasize the importance of domain-specific adaptations for LLMs to enhance their effectiveness in specialized text classification tasks.

Large language models (LLMs) have ushered in a new era for processing complex information in various fields, including science. The increasing amount of scientific literature allows these models to acquire and understand scientific knowledge effectively, thus improving their performance in a wide range of tasks. Due to the power of LLMs, they require extremely expensive computational resources, intense amounts of data, and training time. Therefore, in recent years, researchers have proposed various methodologies to make scientific LLMs more affordable. The most well-known approaches align in two directions. It can be either focusing on the size of the models or enhancing the quality of data. To date, a comprehensive review of these two families of methods has not yet been undertaken. In this paper, we (I) summarize the current advances in the emerging abilities of LLMs into more accessible AI solutions for science, and (II) investigate the challenges and opportunities of developing affordable solutions for scientific domains using LLMs.

Scientific discovery contributes largely to human society's prosperity, and recent progress shows that LLMs could potentially catalyze this process. However, it is still unclear whether LLMs can discover novel and valid hypotheses in chemistry. In this work, we investigate this central research question: Can LLMs automatically discover novel and valid chemistry research hypotheses given only a chemistry research background (consisting of a research question and/or a background survey), without limitation on the domain of the research question? After extensive discussions with chemistry experts, we propose an assumption that a majority of chemistry hypotheses can be resulted from a research background and several inspirations. With this key insight, we break the central question into three smaller fundamental questions. In brief, they are: (1) given a background question, whether LLMs can retrieve good inspirations; (2) with background and inspirations, whether LLMs can lead to hypothesis; and (3) whether LLMs can identify good hypotheses to rank them higher. To investigate these questions, we construct a benchmark consisting of 51 chemistry papers published in Nature, Science, or a similar level in 2024 (all papers are only available online since 2024). Every paper is divided by chemistry PhD students into three components: background, inspirations, and hypothesis. The goal is to rediscover the hypothesis, given only the background and a large randomly selected chemistry literature corpus consisting the ground truth inspiration papers, with LLMs trained with data up to 2023. We also develop an LLM-based multi-agent framework that leverages the assumption, consisting of three stages reflecting the three smaller questions. The proposed method can rediscover many hypotheses with very high similarity with the ground truth ones, covering the main innovations.

Thousands of new scientific papers are published each month. Such information overload complicates researcher efforts to stay current with the state-of-the-art as well as to verify and correctly attribute claims. We pose the following research question: Given a text excerpt referencing a paper, could an LM act as a research assistant to correctly identify the referenced paper? We advance efforts to answer this question by building a benchmark that evaluates the abilities of LMs in citation attribution. Our benchmark, CiteME, consists of text excerpts from recent machine learning papers, each referencing a single other paper. CiteME use reveals a large gap between frontier LMs and human performance, with LMs achieving only 4.2-18.5% accuracy and humans 69.7%. We close this gap by introducing CiteAgent, an autonomous system built on the GPT-4o LM that can also search and read papers, which achieves an accuracy of 35.3\% on CiteME. Overall, CiteME serves as a challenging testbed for open-ended claim attribution, driving the research community towards a future where any claim made by an LM can be automatically verified and discarded if found to be incorrect.

Large language models (LLMs) are increasingly utilized to assist in scientific and academic writing, helping authors enhance the coherence of their articles. Previous studies have highlighted stereotypes and biases present in LLM outputs, emphasizing the need to evaluate these models for their alignment with human narrative styles and potential gender biases. In this study, we assess the alignment of three prominent LLMs - Claude 3 Opus, Mistral AI Large, and Gemini 1.5 Flash - by analyzing their performance on benchmark text-generation tasks for scientific abstracts. We employ the Linguistic Inquiry and Word Count (LIWC) framework to extract lexical, psychological, and social features from the generated texts. Our findings indicate that, while these models generally produce text closely resembling human authored content, variations in stylistic features suggest significant gender biases. This research highlights the importance of developing LLMs that maintain a diversity of writing styles to promote inclusivity in academic discourse.

Scientific reasoning poses an excessive challenge for even the most advanced Large Language Models (LLMs). To make this task more practical and solvable for LLMs, we introduce a new task setting named tool-augmented scientific reasoning. This setting supplements LLMs with scalable toolsets, and shifts the focus from pursuing an omniscient problem solver to a proficient tool-user. To facilitate the research of such setting, we construct a tool-augmented training corpus named MathFunc which encompasses over 30,000 samples and roughly 6,000 tools. Building on MathFunc, we develop SciAgent to retrieve, understand and, if necessary, use tools for scientific problem solving. Additionally, we craft a benchmark, SciToolBench, spanning five scientific domains to evaluate LLMs' abilities with tool assistance. Extensive experiments on SciToolBench confirm the effectiveness of SciAgent. Notably, SciAgent-Mistral-7B surpasses other LLMs with the same size by more than 13% in absolute accuracy. Furthermore, SciAgent-DeepMath-7B shows much superior performance than ChatGPT.

"An idea is nothing more nor less than a new combination of old elements" (Young, J.W.). The widespread adoption of Large Language Models (LLMs) and publicly available ChatGPT have marked a significant turning point in the integration of Artificial Intelligence (AI) into people's everyday lives. This study explores the capability of LLMs in generating novel research ideas based on information from research papers. We conduct a thorough examination of 4 LLMs in five domains (e.g., Chemistry, Computer, Economics, Medical, and Physics). We found that the future research ideas generated by Claude-2 and GPT-4 are more aligned with the author's perspective than GPT-3.5 and Gemini. We also found that Claude-2 generates more diverse future research ideas than GPT-4, GPT-3.5, and Gemini 1.0. We further performed a human evaluation of the novelty, relevancy, and feasibility of the generated future research ideas. This investigation offers insights into the evolving role of LLMs in idea generation, highlighting both its capability and limitations. Our work contributes to the ongoing efforts in evaluating and utilizing language models for generating future research ideas. We make our datasets and codes publicly available.

Large vision-language models (LVLMs), exemplified by GPT-4V, excel across diverse tasks involving concrete images from natural scenes. However, their ability to interpret abstract figures, such as geometry shapes and scientific plots, remains limited due to a scarcity of training datasets in scientific domains. To fill this gap, we introduce Multimodal ArXiv, consisting of ArXivCap and ArXivQA, for enhancing LVLMs scientific comprehension. ArXivCap is a figure-caption dataset comprising 6.4M images and 3.9M captions sourced from 572K ArXiv papers spanning various scientific domains. Drawing from ArXivCap, we introduce ArXivQA, a question-answering dataset generated by prompting GPT-4V based on scientific figures. ArXivQA greatly enhances LVLMs' mathematical reasoning capabilities, achieving a 10.4% absolute accuracy gain on a multimodal mathematical reasoning benchmark. Furthermore, employing ArXivCap, we devise four vision-to-text tasks for benchmarking LVLMs. Evaluation results with state-of-the-art LVLMs underscore their struggle with the nuanced semantics of academic figures, with domain-specific training yielding substantial performance gains. Our error analysis uncovers misinterpretations of visual context, recognition errors, and the production of overly simplified captions by current LVLMs, shedding light on future improvements.

Large Language Models (LLMs) have shown outstanding performance across wide range of downstream tasks. This competency is attributed to their substantial parameter size and pre-training on extensive corpus. Moreover, LLMs have exhibited enhanced reasoning capabilities in tackling complex reasoning tasks, owing to the utilization of a method named ``Chain-of-Thought (CoT) prompting''. This method is designed to generate intermediate reasoning steps that guide the inference of the final answer. However, it is essential to highlight that these advanced reasoning abilities appear to emerge in models with a minimum of 10 billion parameters, thereby limiting its efficacy in situations where computational resources are constrained. In this paper, we investigate the possibility of transferring the reasoning capabilities of LLMs to smaller models via knowledge distillation. Specifically, we propose Sci-CoT, a two-stage framework that separates the processes of generating rationales and inferring answers. This method enables a more efficient use of rationales during the answer inference stage, leading to improved performance on scientific question-answering tasks. Utilizing Sci-CoT, our 80-million parameter model is able to exceed the performance of BLOOM-176B in the ARC-Easy dataset under the few shot setting.

Climate change poses an urgent global threat, needing the rapid identification and deployment of innovative solutions. We hypothesise that many of these solutions already exist within scientific literature but remain underutilised. To address this gap, this study employs a curated dataset sourced from OpenAlex, a comprehensive repository of scientific papers. Utilising Large Language Models (LLMs), such as GPT4-o from OpenAI, we evaluate title-abstract pairs from scientific papers on seven dimensions, covering climate change mitigation potential, stage of technological development, and readiness for deployment. The outputs of the language models are then compared with human evaluations to assess their effectiveness in identifying promising yet overlooked climate innovations. Our findings suggest that these LLM-based models can effectively augment human expertise, uncovering climate solutions that are potentially impactful but with far greater speed, throughput and consistency. Here, we focused on UK-based solutions, but the workflow is region-agnostic. This work contributes to the discovery of neglected innovations in scientific literature and demonstrates the potential of AI in enhancing climate action strategies.

Large language models (LLMs) have had a transformative impact on a variety of scientific tasks across disciplines such as biology, chemistry, medicine, and physics. However, ensuring the safety alignment of these models in scientific research remains an underexplored area, with existing benchmarks primarily focus on textual content and overlooking key scientific representations such as molecular, protein, and genomic languages. Moreover, the safety mechanisms of LLMs in scientific tasks are insufficiently studied. To address these limitations, we introduce SciSafeEval, a comprehensive benchmark designed to evaluate the safety alignment of LLMs across a range of scientific tasks. SciSafeEval spans multiple scientific languages - including textual, molecular, protein, and genomic - and covers a wide range of scientific domains. We evaluate LLMs in zero-shot, few-shot and chain-of-thought settings, and introduce a 'jailbreak' enhancement feature that challenges LLMs equipped with safety guardrails, rigorously testing their defenses against malicious intention. Our benchmark surpasses existing safety datasets in both scale and scope, providing a robust platform for assessing the safety and performance of LLMs in scientific contexts. This work aims to facilitate the responsible development and deployment of LLMs, promoting alignment with safety and ethical standards in scientific research.

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

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

Recent advances in large language models (LLMs) have demonstrated notable progress on many mathematical benchmarks. However, most of these benchmarks only feature problems grounded in junior and senior high school subjects, contain only multiple-choice questions, and are confined to a limited scope of elementary arithmetic operations. To address these issues, this paper introduces an expansive benchmark suite SciBench that aims to systematically examine the reasoning capabilities required for complex scientific problem solving. SciBench contains two carefully curated datasets: an open set featuring a range of collegiate-level scientific problems drawn from mathematics, chemistry, and physics textbooks, and a closed set comprising problems from undergraduate-level exams in computer science and mathematics. Based on the two datasets, we conduct an in-depth benchmark study of two representative LLMs with various prompting strategies. The results reveal that current LLMs fall short of delivering satisfactory performance, with an overall score of merely 35.80%. Furthermore, through a detailed user study, we categorize the errors made by LLMs into ten problem-solving abilities. Our analysis indicates that no single prompting strategy significantly outperforms others and some strategies that demonstrate improvements in certain problem-solving skills result in declines in other skills. We envision that SciBench will catalyze further developments in the reasoning abilities of LLMs, thereby ultimately contributing to scientific research and discovery.

This paper examines the encoding of analogy in large-scale pretrained language models, such as BERT and GPT-2. Existing analogy datasets typically focus on a limited set of analogical relations, with a high similarity of the two domains between which the analogy holds. As a more realistic setup, we introduce the Scientific and Creative Analogy dataset (SCAN), a novel analogy dataset containing systematic mappings of multiple attributes and relational structures across dissimilar domains. Using this dataset, we test the analogical reasoning capabilities of several widely-used pretrained language models (LMs). We find that state-of-the-art LMs achieve low performance on these complex analogy tasks, highlighting the challenges still posed by analogy understanding.

Language Models [LMs] are now playing an increasingly large role in information generation and synthesis; the representation of scientific knowledge in these systems needs to be highly accurate. A prime challenge is hallucination; that is, generating apparently plausible but actually false information, including invented citations and nonexistent research papers. This kind of inaccuracy is dangerous in all the domains that require high levels of factual correctness, such as academia and education. This work presents a pipeline for evaluating the frequency with which language models hallucinate in generating responses in the scientific literature. We propose ArxEval, an evaluation pipeline with two tasks using ArXiv as a repository: Jumbled Titles and Mixed Titles. Our evaluation includes fifteen widely used language models and provides comparative insights into their reliability in handling scientific literature.

Multimodal large language models (LLMs) have demonstrated impressive capabilities in generating high-quality images from textual instructions. However, their performance in generating scientific images--a critical application for accelerating scientific progress--remains underexplored. In this work, we address this gap by introducing ScImage, a benchmark designed to evaluate the multimodal capabilities of LLMs in generating scientific images from textual descriptions. ScImage assesses three key dimensions of understanding: spatial, numeric, and attribute comprehension, as well as their combinations, focusing on the relationships between scientific objects (e.g., squares, circles). We evaluate five models, GPT-4o, Llama, AutomaTikZ, Dall-E, and StableDiffusion, using two modes of output generation: code-based outputs (Python, TikZ) and direct raster image generation. Additionally, we examine four different input languages: English, German, Farsi, and Chinese. Our evaluation, conducted with 11 scientists across three criteria (correctness, relevance, and scientific accuracy), reveals that while GPT-4o produces outputs of decent quality for simpler prompts involving individual dimensions such as spatial, numeric, or attribute understanding in isolation, all models face challenges in this task, especially for more complex prompts.

The burgeoning utilization of Large Language Models (LLMs) in scientific research necessitates advanced benchmarks capable of evaluating their understanding and application of scientific knowledge comprehensively. To address this need, we introduce the SciKnowEval benchmark, a novel framework that systematically evaluates LLMs across five progressive levels of scientific knowledge: studying extensively, inquiring earnestly, thinking profoundly, discerning clearly, and practicing assiduously. These levels aim to assess the breadth and depth of scientific knowledge in LLMs, including knowledge coverage, inquiry and exploration capabilities, reflection and reasoning abilities, ethic and safety considerations, as well as practice proficiency. Specifically, we take biology and chemistry as the two instances of SciKnowEval and construct a dataset encompassing 50K multi-level scientific problems and solutions. By leveraging this dataset, we benchmark 20 leading open-source and proprietary LLMs using zero-shot and few-shot prompting strategies. The results reveal that despite achieving state-of-the-art performance, the proprietary LLMs still have considerable room for improvement, particularly in addressing scientific computations and applications. We anticipate that SciKnowEval will establish a comprehensive standard for benchmarking LLMs in science research and discovery, and promote the development of LLMs that integrate scientific knowledge with strong safety awareness. The dataset and code are publicly available at https://github.com/hicai-zju/sciknoweval .

Hypertension, defined as blood pressure (BP) that is above normal, holds paramount significance in the realm of public health, as it serves as a critical precursor to various cardiovascular diseases (CVDs) and significantly contributes to elevated mortality rates worldwide. However, many existing BP measurement technologies and standards might be biased because they do not consider clinical outcomes, comorbidities, or demographic factors, making them inconclusive for diagnostic purposes. There is limited data-driven research focused on studying the variance in BP measurements across these variables. In this work, we employed GPT-35-turbo, a large language model (LLM), to automatically extract the mean and standard deviation values of BP for both males and females from a dataset comprising 25 million abstracts sourced from PubMed. 993 article abstracts met our predefined inclusion criteria (i.e., presence of references to blood pressure, units of blood pressure such as mmHg, and mention of biological sex). Based on the automatically-extracted information from these articles, we conducted an analysis of the variations of BP values across biological sex. Our results showed the viability of utilizing LLMs to study the BP variations across different demographic factors.

Instruction finetuning is a popular paradigm to align large language models (LLM) with human intent. Despite its popularity, this idea is less explored in improving the LLMs to align existing foundation models with scientific disciplines, concepts and goals. In this work, we present SciTune as a tuning framework to improve the ability of LLMs to follow scientific multimodal instructions. To test our methodology, we use a human-generated scientific instruction tuning dataset and train a large multimodal model LLaMA-SciTune that connects a vision encoder and LLM for science-focused visual and language understanding. In comparison to the models that are finetuned with machine generated data only, LLaMA-SciTune surpasses human performance on average and in many sub-categories on the ScienceQA benchmark.

With the rapid development of Large Language Models (LLMs), it is crucial to have benchmarks which can evaluate the ability of LLMs on different domains. One common use of LLMs is performing tasks on scientific topics, such as writing algorithms, querying databases or giving mathematical proofs. Inspired by the way university students are evaluated on such tasks, in this paper, we propose SciEx - a benchmark consisting of university computer science exam questions, to evaluate LLMs ability on solving scientific tasks. SciEx is (1) multilingual, containing both English and German exams, and (2) multi-modal, containing questions that involve images, and (3) contains various types of freeform questions with different difficulty levels, due to the nature of university exams. We evaluate the performance of various state-of-the-art LLMs on our new benchmark. Since SciEx questions are freeform, it is not straightforward to evaluate LLM performance. Therefore, we provide human expert grading of the LLM outputs on SciEx. We show that the free-form exams in SciEx remain challenging for the current LLMs, where the best LLM only achieves 59.4\% exam grade on average. We also provide detailed comparisons between LLM performance and student performance on SciEx. To enable future evaluation of new LLMs, we propose using LLM-as-a-judge to grade the LLM answers on SciEx. Our experiments show that, although they do not perform perfectly on solving the exams, LLMs are decent as graders, achieving 0.948 Pearson correlation with expert grading.

The number of Language Models (LMs) dedicated to processing scientific text is on the rise. Keeping pace with the rapid growth of scientific LMs (SciLMs) has become a daunting task for researchers. To date, no comprehensive surveys on SciLMs have been undertaken, leaving this issue unaddressed. Given the constant stream of new SciLMs, appraising the state-of-the-art and how they compare to each other remain largely unknown. This work fills that gap and provides a comprehensive review of SciLMs, including an extensive analysis of their effectiveness across different domains, tasks and datasets, and a discussion on the challenges that lie ahead.

Introduction: The scientific publishing landscape is expanding rapidly, creating challenges for researchers to stay up-to-date with the evolution of the literature. Natural Language Processing (NLP) has emerged as a potent approach to automating knowledge extraction from this vast amount of publications and preprints. Tasks such as Named-Entity Recognition (NER) and Named-Entity Linking (NEL), in conjunction with context-dependent semantic interpretation, offer promising and complementary approaches to extracting structured information and revealing key concepts. Results: We present the SourceData-NLP dataset produced through the routine curation of papers during the publication process. A unique feature of this dataset is its emphasis on the annotation of bioentities in figure legends. We annotate eight classes of biomedical entities (small molecules, gene products, subcellular components, cell lines, cell types, tissues, organisms, and diseases), their role in the experimental design, and the nature of the experimental method as an additional class. SourceData-NLP contains more than 620,000 annotated biomedical entities, curated from 18,689 figures in 3,223 papers in molecular and cell biology. We illustrate the dataset's usefulness by assessing BioLinkBERT and PubmedBERT, two transformers-based models, fine-tuned on the SourceData-NLP dataset for NER. We also introduce a novel context-dependent semantic task that infers whether an entity is the target of a controlled intervention or the object of measurement. Conclusions: SourceData-NLP's scale highlights the value of integrating curation into publishing. Models trained with SourceData-NLP will furthermore enable the development of tools able to extract causal hypotheses from the literature and assemble them into knowledge graphs.

In recent years, the rapid advancement of Large Language Models (LLMs) has transformed the landscape of scientific research, offering unprecedented support across various stages of the research cycle. This paper presents the first systematic survey dedicated to exploring how LLMs are revolutionizing the scientific research process. We analyze the unique roles LLMs play across four critical stages of research: hypothesis discovery, experiment planning and implementation, scientific writing, and peer reviewing. Our review comprehensively showcases the task-specific methodologies and evaluation benchmarks. By identifying current challenges and proposing future research directions, this survey not only highlights the transformative potential of LLMs, but also aims to inspire and guide researchers and practitioners in leveraging LLMs to advance scientific inquiry. Resources are available at the following repository: https://github.com/du-nlp-lab/LLM4SR

Scientific Research, vital for improving human life, is hindered by its inherent complexity, slow pace, and the need for specialized experts. To enhance its productivity, we propose a ResearchAgent, a large language model-powered research idea writing agent, which automatically generates problems, methods, and experiment designs while iteratively refining them based on scientific literature. Specifically, starting with a core paper as the primary focus to generate ideas, our ResearchAgent is augmented not only with relevant publications through connecting information over an academic graph but also entities retrieved from an entity-centric knowledge store based on their underlying concepts, mined and shared across numerous papers. In addition, mirroring the human approach to iteratively improving ideas with peer discussions, we leverage multiple ReviewingAgents that provide reviews and feedback iteratively. Further, they are instantiated with human preference-aligned large language models whose criteria for evaluation are derived from actual human judgments. We experimentally validate our ResearchAgent on scientific publications across multiple disciplines, showcasing its effectiveness in generating novel, clear, and valid research ideas based on human and model-based evaluation results.

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

When conducting literature reviews, scientists often create literature review tables - tables whose rows are publications and whose columns constitute a schema, a set of aspects used to compare and contrast the papers. Can we automatically generate these tables using language models (LMs)? In this work, we introduce a framework that leverages LMs to perform this task by decomposing it into separate schema and value generation steps. To enable experimentation, we address two main challenges: First, we overcome a lack of high-quality datasets to benchmark table generation by curating and releasing arxivDIGESTables, a new dataset of 2,228 literature review tables extracted from ArXiv papers that synthesize a total of 7,542 research papers. Second, to support scalable evaluation of model generations against human-authored reference tables, we develop DecontextEval, an automatic evaluation method that aligns elements of tables with the same underlying aspects despite differing surface forms. Given these tools, we evaluate LMs' abilities to reconstruct reference tables, finding this task benefits from additional context to ground the generation (e.g. table captions, in-text references). Finally, through a human evaluation study we find that even when LMs fail to fully reconstruct a reference table, their generated novel aspects can still be useful.

Classification is a core NLP task architecture with many potential applications. While large language models (LLMs) have brought substantial advancements in text generation, their potential for enhancing classification tasks remains underexplored. To address this gap, we propose a framework for thoroughly investigating fine-tuning LLMs for classification, including both generation- and encoding-based approaches. We instantiate this framework in edit intent classification (EIC), a challenging and underexplored classification task. Our extensive experiments and systematic comparisons with various training approaches and a representative selection of LLMs yield new insights into their application for EIC. We investigate the generalizability of these findings on five further classification tasks. To demonstrate the proposed methods and address the data shortage for empirical edit analysis, we use our best-performing EIC model to create Re3-Sci2.0, a new large-scale dataset of 1,780 scientific document revisions with over 94k labeled edits. The quality of the dataset is assessed through human evaluation. The new dataset enables an in-depth empirical study of human editing behavior in academic writing. We make our experimental framework, models and data publicly available.

Mathematical equations have been unreasonably effective in describing complex natural phenomena across various scientific disciplines. However, discovering such insightful equations from data presents significant challenges due to the necessity of navigating extremely high-dimensional combinatorial and nonlinear hypothesis spaces. Traditional methods of equation discovery largely focus on extracting equations from data alone, often neglecting the rich domain-specific prior knowledge that scientists typically depend on. To bridge this gap, we introduce LLM-SR, a novel approach that leverages the extensive scientific knowledge and robust code generation capabilities of Large Language Models (LLMs) to discover scientific equations from data in an efficient manner. Specifically, LLM-SR treats equations as programs with mathematical operators and combines LLMs' scientific priors with evolutionary search over equation programs. The LLM iteratively proposes new equation skeletons, drawing from its physical understanding, which are then optimized against data to estimate skeleton parameters. We demonstrate LLM-SR's effectiveness across three diverse scientific domains, where it discovers physically accurate equations that provide significantly better fits to in-domain and out-of-domain data compared to the well-established equation discovery baselines

Intelligently extracting and linking complex scientific information from unstructured text is a challenging endeavor particularly for those inexperienced with natural language processing. Here, we present a simple sequence-to-sequence approach to joint named entity recognition and relation extraction for complex hierarchical information in scientific text. The approach leverages a pre-trained large language model (LLM), GPT-3, that is fine-tuned on approximately 500 pairs of prompts (inputs) and completions (outputs). Information is extracted either from single sentences or across sentences in abstracts/passages, and the output can be returned as simple English sentences or a more structured format, such as a list of JSON objects. We demonstrate that LLMs trained in this way are capable of accurately extracting useful records of complex scientific knowledge for three representative tasks in materials chemistry: linking dopants with their host materials, cataloging metal-organic frameworks, and general chemistry/phase/morphology/application information extraction. This approach represents a simple, accessible, and highly-flexible route to obtaining large databases of structured knowledge extracted from unstructured text. An online demo is available at http://www.matscholar.com/info-extraction.

The development of vision-language models (VLMs) is driven by large-scale and diverse multimodal datasets. However, progress toward generalist biomedical VLMs is limited by the lack of annotated, publicly accessible datasets across biology and medicine. Existing efforts are restricted to narrow domains, missing the full diversity of biomedical knowledge encoded in scientific literature. To address this gap, we introduce BIOMEDICA, a scalable, open-source framework to extract, annotate, and serialize the entirety of the PubMed Central Open Access subset into an easy-to-use, publicly accessible dataset.Our framework produces a comprehensive archive with over 24 million unique image-text pairs from over 6 million articles. Metadata and expert-guided annotations are also provided. We demonstrate the utility and accessibility of our resource by releasing BMCA-CLIP, a suite of CLIP-style models continuously pre-trained on the BIOMEDICA dataset via streaming, eliminating the need to download 27 TB of data locally.On average, our models achieve state-of-the-art performance across 40 tasks - spanning pathology, radiology, ophthalmology, dermatology, surgery, molecular biology, parasitology, and cell biology - excelling in zero-shot classification with a 6.56% average improvement (as high as 29.8% and 17.5% in dermatology and ophthalmology, respectively), and stronger image-text retrieval, all while using 10x less compute. To foster reproducibility and collaboration, we release our codebase and dataset for the broader research community.

The remarkable progress of Multi-modal Large Language Models (MLLMs) has attracted significant attention due to their superior performance in visual contexts. However, their capabilities in turning visual figure to executable code, have not been evaluated thoroughly. To address this, we introduce Plot2Code, a comprehensive visual coding benchmark designed for a fair and in-depth assessment of MLLMs. We carefully collect 132 manually selected high-quality matplotlib plots across six plot types from publicly available matplotlib galleries. For each plot, we carefully offer its source code, and an descriptive instruction summarized by GPT-4. This approach enables Plot2Code to extensively evaluate MLLMs' code capabilities across various input modalities. Furthermore, we propose three automatic evaluation metrics, including code pass rate, text-match ratio, and GPT-4V overall rating, for a fine-grained assessment of the output code and rendered images. Instead of simply judging pass or fail, we employ GPT-4V to make an overall judgement between the generated and reference images, which has been shown to be consistent with human evaluation. The evaluation results, which include analyses of 14 MLLMs such as the proprietary GPT-4V, Gemini-Pro, and the open-sourced Mini-Gemini, highlight the substantial challenges presented by Plot2Code. With Plot2Code, we reveal that most existing MLLMs struggle with visual coding for text-dense plots, heavily relying on textual instruction. We hope that the evaluation results from Plot2Code on visual coding will guide the future development of MLLMs. All data involved with Plot2Code are available at https://huggingface.co/datasets/TencentARC/Plot2Code.

Scientific documents record research findings and valuable human knowledge, comprising a vast corpus of high-quality data. Leveraging multi-modality data extracted from these documents and assessing large models' abilities to handle scientific document-oriented tasks is therefore meaningful. Despite promising advancements, large models still perform poorly on multi-page scientific document extraction and understanding tasks, and their capacity to process within-document data formats such as charts and equations remains under-explored. To address these issues, we present DocGenome, a structured document benchmark constructed by annotating 500K scientific documents from 153 disciplines in the arXiv open-access community, using our custom auto-labeling pipeline. DocGenome features four key characteristics: 1) Completeness: It is the first dataset to structure data from all modalities including 13 layout attributes along with their LaTeX source codes. 2) Logicality: It provides 6 logical relationships between different entities within each scientific document. 3) Diversity: It covers various document-oriented tasks, including document classification, visual grounding, document layout detection, document transformation, open-ended single-page QA and multi-page QA. 4) Correctness: It undergoes rigorous quality control checks conducted by a specialized team. We conduct extensive experiments to demonstrate the advantages of DocGenome and objectively evaluate the performance of large models on our benchmark.

Scientific discoveries often hinge on synthesizing decades of research, a task that potentially outstrips human information processing capacities. Large language models (LLMs) offer a solution. LLMs trained on the vast scientific literature could potentially integrate noisy yet interrelated findings to forecast novel results better than human experts. To evaluate this possibility, we created BrainBench, a forward-looking benchmark for predicting neuroscience results. We find that LLMs surpass experts in predicting experimental outcomes. BrainGPT, an LLM we tuned on the neuroscience literature, performed better yet. Like human experts, when LLMs were confident in their predictions, they were more likely to be correct, which presages a future where humans and LLMs team together to make discoveries. Our approach is not neuroscience-specific and is transferable to other knowledge-intensive endeavors.

There is growing excitement about the potential of Language Models (LMs) to accelerate scientific discovery. Falsifying hypotheses is key to scientific progress, as it allows claims to be iteratively refined over time. This process requires significant researcher effort, reasoning, and ingenuity. Yet current benchmarks for LMs predominantly assess their ability to generate solutions rather than challenge them. We advocate for developing benchmarks that evaluate this inverse capability - creating counterexamples for subtly incorrect solutions. To demonstrate this approach, we start with the domain of algorithmic problem solving, where counterexamples can be evaluated automatically using code execution. Specifically, we introduce REFUTE, a dynamically updating benchmark that includes recent problems and incorrect submissions from programming competitions, where human experts successfully identified counterexamples. Our analysis finds that the best reasoning agents, even OpenAI o3-mini (high) with code execution feedback, can create counterexamples for only <9% of incorrect solutions in REFUTE, even though ratings indicate its ability to solve up to 48% of these problems from scratch. We hope our work spurs progress in evaluating and enhancing LMs' ability to falsify incorrect solutions - a capability that is crucial for both accelerating research and making models self-improve through reliable reflective reasoning.

Flowcharts are graphical tools for representing complex concepts in concise visual representations. This paper introduces the FlowLearn dataset, a resource tailored to enhance the understanding of flowcharts. FlowLearn contains complex scientific flowcharts and simulated flowcharts. The scientific subset contains 3,858 flowcharts sourced from scientific literature and the simulated subset contains 10,000 flowcharts created using a customizable script. The dataset is enriched with annotations for visual components, OCR, Mermaid code representation, and VQA question-answer pairs. Despite the proven capabilities of Large Vision-Language Models (LVLMs) in various visual understanding tasks, their effectiveness in decoding flowcharts - a crucial element of scientific communication - has yet to be thoroughly investigated. The FlowLearn test set is crafted to assess the performance of LVLMs in flowchart comprehension. Our study thoroughly evaluates state-of-the-art LVLMs, identifying existing limitations and establishing a foundation for future enhancements in this relatively underexplored domain. For instance, in tasks involving simulated flowcharts, GPT-4V achieved the highest accuracy (58%) in counting the number of nodes, while Claude recorded the highest accuracy (83%) in OCR tasks. Notably, no single model excels in all tasks within the FlowLearn framework, highlighting significant opportunities for further development.

Large Language Models (LLMs) have demonstrated impressive capabilities across a range of scientific tasks including mathematics, physics, and chemistry. Despite their successes, the effectiveness of LLMs in handling complex statistical tasks remains systematically under-explored. To bridge this gap, we introduce StatQA, a new benchmark designed for statistical analysis tasks. StatQA comprises 11,623 examples tailored to evaluate LLMs' proficiency in specialized statistical tasks and their applicability assessment capabilities, particularly for hypothesis testing methods. We systematically experiment with representative LLMs using various prompting strategies and show that even state-of-the-art models such as GPT-4o achieve a best performance of only 64.83%, indicating significant room for improvement. Notably, while open-source LLMs (e.g. LLaMA-3) show limited capability, those fine-tuned ones exhibit marked improvements, outperforming all in-context learning-based methods (e.g. GPT-4o). Moreover, our comparative human experiments highlight a striking contrast in error types between LLMs and humans: LLMs primarily make applicability errors, whereas humans mostly make statistical task confusion errors. This divergence highlights distinct areas of proficiency and deficiency, suggesting that combining LLM and human expertise could lead to complementary strengths, inviting further investigation into their collaborative potential.

Modern language models can imitate complex patterns through few-shot learning, enabling them to complete challenging tasks without fine-tuning. However, imitation can also lead models to reproduce inaccuracies or harmful content if present in the context. We study harmful imitation through the lens of a model's internal representations, and identify two related phenomena: "overthinking" and "false induction heads". The first phenomenon, overthinking, appears when we decode predictions from intermediate layers, given correct vs. incorrect few-shot demonstrations. At early layers, both demonstrations induce similar model behavior, but the behavior diverges sharply at some "critical layer", after which the accuracy given incorrect demonstrations progressively decreases. The second phenomenon, false induction heads, are a possible mechanistic cause of overthinking: these are heads in late layers that attend to and copy false information from previous demonstrations, and whose ablation reduces overthinking. Beyond scientific understanding, our results suggest that studying intermediate model computations could be a promising avenue for understanding and guarding against harmful model behaviors.

Large Language Models (LLMs) have ushered in a new wave of artificial intelligence advancements impacting every scientific field and discipline. They are trained on a simple objective: to predict the next token given the previous context. We live in a world where most of the data around us, e.g., text, audio, and music, has a multi-scale structure associated with it. This paper infuses LLMs with traditional signal processing ideas, namely wavelets, during pre-training to take advantage of the structure. Without adding any extra parameters to a GPT-style LLM architecture, we achieve the same pre-training performance almost twice as fast in text, raw audio, and symbolic music. This is achieved by imposing a structure on intermediate embeddings. When trained for the same number of training steps, we achieve significant gains in performance, which is comparable to pre-training a larger neural architecture. Our architecture allows every next token prediction access to intermediate embeddings at different temporal resolutions in every Transformer decoder block. This work will hopefully pave the way for incorporating multi-rate signal processing ideas into traditional LLM pre-training. Further, we showcase pushing model performance by improving internal structure instead of just going after scale.

The rapid growth of biomedical knowledge has outpaced our ability to efficiently extract insights and generate novel hypotheses. Large language models (LLMs) have emerged as a promising tool to revolutionize knowledge interaction and potentially accelerate biomedical discovery. In this paper, we present a comprehensive evaluation of LLMs as biomedical hypothesis generators. We construct a dataset of background-hypothesis pairs from biomedical literature, carefully partitioned into training, seen, and unseen test sets based on publication date to mitigate data contamination. Using this dataset, we assess the hypothesis generation capabilities of top-tier instructed models in zero-shot, few-shot, and fine-tuning settings. To enhance the exploration of uncertainty, a crucial aspect of scientific discovery, we incorporate tool use and multi-agent interactions in our evaluation framework. Furthermore, we propose four novel metrics grounded in extensive literature review to evaluate the quality of generated hypotheses, considering both LLM-based and human assessments. Our experiments yield two key findings: 1) LLMs can generate novel and validated hypotheses, even when tested on literature unseen during training, and 2) Increasing uncertainty through multi-agent interactions and tool use can facilitate diverse candidate generation and improve zero-shot hypothesis generation performance. However, we also observe that the integration of additional knowledge through few-shot learning and tool use may not always lead to performance gains, highlighting the need for careful consideration of the type and scope of external knowledge incorporated. These findings underscore the potential of LLMs as powerful aids in biomedical hypothesis generation and provide valuable insights to guide further research in this area.

NLP has recently made exciting progress toward training language models (LMs) with strong scientific problem-solving skills. However, model development has not focused on real-life use-cases of LMs for science, including applications in education that require processing long scientific documents. To address this, we introduce TutorEval and TutorChat. TutorEval is a diverse question-answering benchmark consisting of questions about long chapters from STEM textbooks, written by experts. TutorEval helps measure real-life usability of LMs as scientific assistants, and it is the first benchmark combining long contexts, free-form generation, and multi-disciplinary scientific knowledge. Moreover, we show that fine-tuning base models with existing dialogue datasets leads to poor performance on TutorEval. Therefore, we create TutorChat, a dataset of 80,000 long synthetic dialogues about textbooks. We use TutorChat to fine-tune Llemma models with 7B and 34B parameters. These LM tutors specialized in math have a 32K-token context window, and they excel at TutorEval while performing strongly on GSM8K and MATH. Our datasets build on open-source materials, and we release our models, data, and evaluations.

Scientific literature understanding tasks have gained significant attention due to their potential to accelerate scientific discovery. Pre-trained language models (LMs) have shown effectiveness in these tasks, especially when tuned via contrastive learning. However, jointly utilizing pre-training data across multiple heterogeneous tasks (e.g., extreme classification, citation prediction, and literature search) remains largely unexplored. To bridge this gap, we propose a multi-task contrastive learning framework, SciMult, with a focus on facilitating common knowledge sharing across different scientific literature understanding tasks while preventing task-specific skills from interfering with each other. To be specific, we explore two techniques -- task-aware specialization and instruction tuning. The former adopts a Mixture-of-Experts Transformer architecture with task-aware sub-layers; the latter prepends task-specific instructions to the input text so as to produce task-aware outputs. Extensive experiments on a comprehensive collection of benchmark datasets verify the effectiveness of our task-aware specialization strategy in various tasks, where we outperform state-of-the-art scientific LMs.

Large language models (LLMs) for code have become indispensable in various domains, including code generation, reasoning tasks and agent systems.While open-access code LLMs are increasingly approaching the performance levels of proprietary models, high-quality code LLMs suitable for rigorous scientific investigation, particularly those with reproducible data processing pipelines and transparent training protocols, remain limited. The scarcity is due to various challenges, including resource constraints, ethical considerations, and the competitive advantages of keeping models advanced. To address the gap, we introduce OpenCoder, a top-tier code LLM that not only achieves performance comparable to leading models but also serves as an ``open cookbook'' for the research community. Unlike most prior efforts, we release not only model weights and inference code, but also the reproducible training data, complete data processing pipeline, rigorous experimental ablation results, and detailed training protocols for open scientific research. Through this comprehensive release, we identify the key ingredients for building a top-tier code LLM: (1) code optimized heuristic rules for data cleaning and methods for data deduplication, (2) recall of text corpus related to code and (3) high-quality synthetic data in both annealing and supervised fine-tuning stages. By offering this level of openness, we aim to broaden access to all aspects of a top-tier code LLM, with OpenCoder serving as both a powerful model and an open foundation to accelerate research, and enable reproducible advancements in code AI.

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

As the scale of training corpora for large language models (LLMs) grows, model developers become increasingly reluctant to disclose details on their data. This lack of transparency poses challenges to scientific evaluation and ethical deployment. Recently, pretraining data detection approaches, which infer whether a given text was part of an LLM's training data through black-box access, have been explored. The Min-K\% Prob method, which has achieved state-of-the-art results, assumes that a non-training example tends to contain a few outlier words with low token probabilities. However, the effectiveness may be limited as it tends to misclassify non-training texts that contain many common words with high probabilities predicted by LLMs. To address this issue, we introduce a divergence-based calibration method, inspired by the divergence-from-randomness concept, to calibrate token probabilities for pretraining data detection. We compute the cross-entropy (i.e., the divergence) between the token probability distribution and the token frequency distribution to derive a detection score. We have developed a Chinese-language benchmark, PatentMIA, to assess the performance of detection approaches for LLMs on Chinese text. Experimental results on English-language benchmarks and PatentMIA demonstrate that our proposed method significantly outperforms existing methods. Our code and PatentMIA benchmark are available at https://github.com/zhang-wei-chao/DC-PDD.

Given the growing importance of AI literacy, we decided to write this tutorial to help narrow the gap between the discourse among those who study language models -- the core technology underlying ChatGPT and similar products -- and those who are intrigued and want to learn more about them. In short, we believe the perspective of researchers and educators can add some clarity to the public's understanding of the technologies beyond what's currently available, which tends to be either extremely technical or promotional material generated about products by their purveyors. Our approach teases apart the concept of a language model from products built on them, from the behaviors attributed to or desired from those products, and from claims about similarity to human cognition. As a starting point, we (1) offer a scientific viewpoint that focuses on questions amenable to study through experimentation; (2) situate language models as they are today in the context of the research that led to their development; and (3) describe the boundaries of what is known about the models at this writing.

Molecular property prediction has gained significant attention due to its transformative potential in multiple scientific disciplines. Conventionally, a molecule graph can be represented either as a graph-structured data or a SMILES text. Recently, the rapid development of Large Language Models (LLMs) has revolutionized the field of NLP. Although it is natural to utilize LLMs to assist in understanding molecules represented by SMILES, the exploration of how LLMs will impact molecular property prediction is still in its early stage. In this work, we advance towards this objective through two perspectives: zero/few-shot molecular classification, and using the new explanations generated by LLMs as representations of molecules. To be specific, we first prompt LLMs to do in-context molecular classification and evaluate their performance. After that, we employ LLMs to generate semantically enriched explanations for the original SMILES and then leverage that to fine-tune a small-scale LM model for multiple downstream tasks. The experimental results highlight the superiority of text explanations as molecular representations across multiple benchmark datasets, and confirm the immense potential of LLMs in molecular property prediction tasks. Codes are available at https://github.com/ChnQ/LLM4Mol.

Thanks to rapid progress in artificial intelligence, we have entered an era when technology and philosophy intersect in interesting ways. Sitting squarely at the centre of this intersection are large language models (LLMs). The more adept LLMs become at mimicking human language, the more vulnerable we become to anthropomorphism, to seeing the systems in which they are embedded as more human-like than they really are. This trend is amplified by the natural tendency to use philosophically loaded terms, such as "knows", "believes", and "thinks", when describing these systems. To mitigate this trend, this paper advocates the practice of repeatedly stepping back to remind ourselves of how LLMs, and the systems of which they form a part, actually work. The hope is that increased scientific precision will encourage more philosophical nuance in the discourse around artificial intelligence, both within the field and in the public sphere.

The recent success of large language models for text generation poses a severe threat to academic integrity, as plagiarists can generate realistic paraphrases indistinguishable from original work. However, the role of large autoregressive transformers in generating machine-paraphrased plagiarism and their detection is still developing in the literature. This work explores T5 and GPT-3 for machine-paraphrase generation on scientific articles from arXiv, student theses, and Wikipedia. We evaluate the detection performance of six automated solutions and one commercial plagiarism detection software and perform a human study with 105 participants regarding their detection performance and the quality of generated examples. Our results suggest that large models can rewrite text humans have difficulty identifying as machine-paraphrased (53% mean acc.). Human experts rate the quality of paraphrases generated by GPT-3 as high as original texts (clarity 4.0/5, fluency 4.2/5, coherence 3.8/5). The best-performing detection model (GPT-3) achieves a 66% F1-score in detecting paraphrases.

As a step toward better document-level understanding, we explore classification of a sequence of sentences into their corresponding categories, a task that requires understanding sentences in context of the document. Recent successful models for this task have used hierarchical models to contextualize sentence representations, and Conditional Random Fields (CRFs) to incorporate dependencies between subsequent labels. In this work, we show that pretrained language models, BERT (Devlin et al., 2018) in particular, can be used for this task to capture contextual dependencies without the need for hierarchical encoding nor a CRF. Specifically, we construct a joint sentence representation that allows BERT Transformer layers to directly utilize contextual information from all words in all sentences. Our approach achieves state-of-the-art results on four datasets, including a new dataset of structured scientific abstracts.

The advancements of language language models (LLMs) have piqued growing interest in developing LLM-based language agents to automate scientific discovery end-to-end, which has sparked both excitement and skepticism about the true capabilities of such agents. In this work, we argue that for an agent to fully automate scientific discovery, it must be able to complete all essential tasks in the workflow. Thus, we call for rigorous assessment of agents on individual tasks in a scientific workflow before making bold claims on end-to-end automation. To this end, we present ScienceAgentBench, a new benchmark for evaluating language agents for data-driven scientific discovery. To ensure the scientific authenticity and real-world relevance of our benchmark, we extract 102 tasks from 44 peer-reviewed publications in four disciplines and engage nine subject matter experts to validate them. We unify the target output for every task to a self-contained Python program file and employ an array of evaluation metrics to examine the generated programs, execution results, and costs. Each task goes through multiple rounds of manual validation by annotators and subject matter experts to ensure its annotation quality and scientific plausibility. We also propose two effective strategies to mitigate data contamination concerns. Using our benchmark, we evaluate five open-weight and proprietary LLMs, each with three frameworks: direct prompting, OpenHands, and self-debug. Given three attempts for each task, the best-performing agent can only solve 32.4% of the tasks independently and 34.3% with expert-provided knowledge. These results underscore the limited capacities of current language agents in generating code for data-driven discovery, let alone end-to-end automation for scientific research.

Recent advancements in artificial intelligence have sparked interest in scientific assistants that could support researchers across the full spectrum of scientific workflows, from literature review to experimental design and data analysis. A key capability for such systems is the ability to process and reason about scientific information in both visual and textual forms - from interpreting spectroscopic data to understanding laboratory setups. Here, we introduce MaCBench, a comprehensive benchmark for evaluating how vision-language models handle real-world chemistry and materials science tasks across three core aspects: data extraction, experimental understanding, and results interpretation. Through a systematic evaluation of leading models, we find that while these systems show promising capabilities in basic perception tasks - achieving near-perfect performance in equipment identification and standardized data extraction - they exhibit fundamental limitations in spatial reasoning, cross-modal information synthesis, and multi-step logical inference. Our insights have important implications beyond chemistry and materials science, suggesting that developing reliable multimodal AI scientific assistants may require advances in curating suitable training data and approaches to training those models.

Expert feedback lays the foundation of rigorous research. However, the rapid growth of scholarly production and intricate knowledge specialization challenge the conventional scientific feedback mechanisms. High-quality peer reviews are increasingly difficult to obtain. Researchers who are more junior or from under-resourced settings have especially hard times getting timely feedback. With the breakthrough of large language models (LLM) such as GPT-4, there is growing interest in using LLMs to generate scientific feedback on research manuscripts. However, the utility of LLM-generated feedback has not been systematically studied. To address this gap, we created an automated pipeline using GPT-4 to provide comments on the full PDFs of scientific papers. We evaluated the quality of GPT-4's feedback through two large-scale studies. We first quantitatively compared GPT-4's generated feedback with human peer reviewer feedback in 15 Nature family journals (3,096 papers in total) and the ICLR machine learning conference (1,709 papers). The overlap in the points raised by GPT-4 and by human reviewers (average overlap 30.85% for Nature journals, 39.23% for ICLR) is comparable to the overlap between two human reviewers (average overlap 28.58% for Nature journals, 35.25% for ICLR). The overlap between GPT-4 and human reviewers is larger for the weaker papers. We then conducted a prospective user study with 308 researchers from 110 US institutions in the field of AI and computational biology to understand how researchers perceive feedback generated by our GPT-4 system on their own papers. Overall, more than half (57.4%) of the users found GPT-4 generated feedback helpful/very helpful and 82.4% found it more beneficial than feedback from at least some human reviewers. While our findings show that LLM-generated feedback can help researchers, we also identify several limitations.

Recently, there is an increasing interest in using artificial intelligence (AI) to automate aspects of the research process, or even autonomously conduct the full research cycle from idea generation, over data analysis, to composing and evaluation of scientific manuscripts. Examples of working AI scientist systems have been demonstrated for computer science tasks and running molecular biology labs. While some approaches aim for full autonomy of the scientific AI, others rather aim for leveraging human-AI teaming. Here, we address how to adapt such approaches for boosting Brain-Computer Interface (BCI) development, as well as brain research resp. neuroscience at large. We argue that at this time, a strong emphasis on human-AI teaming, in contrast to fully autonomous AI BCI researcher will be the most promising way forward. We introduce the collaborative workspaces concept for human-AI teaming based on a set of Janusian design principles, looking both ways, to the human as well as to the AI side. Based on these principles, we present ChatBCI, a Python-based toolbox for enabling human-AI collaboration based on interaction with Large Language Models (LLMs), designed for BCI research and development projects. We show how ChatBCI was successfully used in a concrete BCI project on advancing motor imagery decoding from EEG signals. Our approach can be straightforwardly extended to broad neurotechnological and neuroscientific topics, and may by design facilitate human expert knowledge transfer to scientific AI systems in general.

The rapid development in large language models (LLMs) has transformed the landscape of natural language processing and understanding (NLP/NLU), offering significant benefits across various domains. However, when applied to scientific research, these powerful models exhibit critical failure modes related to scientific integrity and trustworthiness. Existing general-purpose LLM guardrails are insufficient to address these unique challenges in the scientific domain. We provide comprehensive guidelines for deploying LLM guardrails in the scientific domain. We identify specific challenges -- including time sensitivity, knowledge contextualization, conflict resolution, and intellectual property concerns -- and propose a guideline framework for the guardrails that can align with scientific needs. These guardrail dimensions include trustworthiness, ethics & bias, safety, and legal aspects. We also outline in detail the implementation strategies that employ white-box, black-box, and gray-box methodologies that can be enforced within scientific contexts.

An image is often said to be worth a thousand words, and certain images can tell rich and insightful stories. Can these stories be told via image captioning? Images from folklore genres, such as mythology, folk dance, cultural signs, and symbols, are vital to every culture. Our research compares the performance of four popular vision-language models (GPT-4V, Gemini Pro Vision, LLaVA, and OpenFlamingo) in identifying culturally specific information in such images and creating accurate and culturally sensitive image captions. We also propose a new evaluation metric, Cultural Awareness Score (CAS), dedicated to measuring the degree of cultural awareness in image captions. We provide a dataset MOSAIC-1.5k, labeled with ground truth for images containing cultural background and context, as well as a labeled dataset with assigned Cultural Awareness Scores that can be used with unseen data. Creating culturally appropriate image captions is valuable for scientific research and can be beneficial for many practical applications. We envision that our work will promote a deeper integration of cultural sensitivity in AI applications worldwide. By making the dataset and Cultural Awareness Score available to the public, we aim to facilitate further research in this area, encouraging the development of more culturally aware AI systems that respect and celebrate global diversity.

The world of language models is going through turbulent times, better and ever larger models are coming out at an unprecedented speed. However, we argue that, especially for the scientific community, encoder models of up to 1 billion parameters are still very much needed, their primary usage being in enriching large collections of data with metadata necessary for downstream research. We investigate the best way to ensure the existence of such encoder models on the set of very closely related languages - Croatian, Serbian, Bosnian and Montenegrin, by setting up a diverse benchmark for these languages, and comparing the trained-from-scratch models with the new models constructed via additional pretraining of existing multilingual models. We show that comparable performance to dedicated from-scratch models can be obtained by additionally pretraining available multilingual models even with a limited amount of computation. We also show that neighboring languages, in our case Slovenian, can be included in the additional pretraining with little to no loss in the performance of the final model.

Large language models (LLMs) have significantly impacted many aspects of our lives. However, assessing and ensuring their chronological knowledge remains challenging. Existing approaches fall short in addressing the accumulative nature of knowledge, often relying on a single time stamp. To overcome this, we introduce ChroKnowBench, a benchmark dataset designed to evaluate chronologically accumulated knowledge across three key aspects: multiple domains, time dependency, temporal state. Our benchmark distinguishes between knowledge that evolves (e.g., scientific discoveries, amended laws) and knowledge that remain constant (e.g., mathematical truths, commonsense facts). Building on this benchmark, we present ChroKnowledge (Chronological Categorization of Knowledge), a novel sampling-based framework for evaluating and updating LLMs' non-parametric chronological knowledge. Our evaluation shows: (1) The ability of eliciting temporal knowledge varies depending on the data format that model was trained on. (2) LLMs partially recall knowledge or show a cut-off at temporal boundaries rather than recalling all aspects of knowledge correctly. Thus, we apply our ChroKnowPrompt, an in-depth prompting to elicit chronological knowledge by traversing step-by-step through the surrounding time spans. We observe that our framework successfully updates the overall knowledge across the entire timeline in both the biomedical domain (+11.9%) and the general domain (+2.8%), demonstrating its effectiveness in refining temporal knowledge. This non-parametric approach also enables knowledge updates not only in open-source models but also in proprietary LLMs, ensuring comprehensive applicability across model types. We perform a comprehensive analysis based on temporal characteristics of ChroKnowPrompt and validate the potential of various models to elicit intrinsic temporal knowledge through our method.

We present Cephalo, a series of multimodal vision large language models (V-LLMs) designed for materials science applications, integrating visual and linguistic data for enhanced understanding and interaction within human-AI and multi-agent AI frameworks. A key innovation of Cephalo is its advanced dataset generation method, which employs a sophisticated algorithm to accurately detect and separate images and their corresponding textual descriptions from PDF documents, such as scientific papers. The method includes a careful refinement of image-text pairs through integrated vision and language processing, ensuring high-quality, contextually relevant, and well reasoned training data. Cephalo is trained on integrated image and text data extracted from thousands of scientific papers and science-focused Wikipedia pages demonstrates can interpret complex visual scenes, generate precise language descriptions, and answer queries about images effectively. The combination of a vision encoder with an autoregressive transformer supports complex natural language understanding in an integrated model, which can be coupled with other generative methods to create an image-to-text-to-image or image-to-text-to-3D pipeline. To explore the development of larger models from smaller ones, we merge sets of layers that originate from different pre-trained source models. This hybrid approach allows us to leverage the domain-specific expertise and general conversational capabilities to harness the strengths of multiple models. We examine the models in diverse use cases that incorporate biological materials, fracture and engineering analysis, protein biophysics, and bio-inspired design based on insect behavior. Generative applications include bio-inspired designs, including pollen-inspired architected materials, as well as the synthesis of bio-inspired material microstructures from a photograph of a solar eclipse.

Dictionary learning (DL) has emerged as a powerful interpretability tool for large language models. By extracting known concepts (e.g., Golden-Gate Bridge) from human-interpretable data (e.g., text), sparse DL can elucidate a model's inner workings. In this work, we ask if DL can also be used to discover unknown concepts from less human-interpretable scientific data (e.g., cell images), ultimately enabling modern approaches to scientific discovery. As a first step, we use DL algorithms to study microscopy foundation models trained on multi-cell image data, where little prior knowledge exists regarding which high-level concepts should arise. We show that sparse dictionaries indeed extract biologically-meaningful concepts such as cell type and genetic perturbation type. We also propose a new DL algorithm, Iterative Codebook Feature Learning~(ICFL), and combine it with a pre-processing step that uses PCA whitening from a control dataset. In our experiments, we demonstrate that both ICFL and PCA improve the selectivity of extracted features compared to TopK sparse autoencoders.

Recent works successfully leveraged Large Language Models' (LLM) abilities to capture abstract knowledge about world's physics to solve decision-making problems. Yet, the alignment between LLMs' knowledge and the environment can be wrong and limit functional competence due to lack of grounding. In this paper, we study an approach (named GLAM) to achieve this alignment through functional grounding: we consider an agent using an LLM as a policy that is progressively updated as the agent interacts with the environment, leveraging online Reinforcement Learning to improve its performance to solve goals. Using an interactive textual environment designed to study higher-level forms of functional grounding, and a set of spatial and navigation tasks, we study several scientific questions: 1) Can LLMs boost sample efficiency for online learning of various RL tasks? 2) How can it boost different forms of generalization? 3) What is the impact of online learning? We study these questions by functionally grounding several variants (size, architecture) of FLAN-T5.

Although contemporary large language models (LMs) demonstrate impressive question-answering capabilities, their answers are typically the product of a single call to the model. This entails an unwelcome degree of opacity and compromises performance, especially on problems that are inherently multi-step. To address these limitations, we show how LMs can be made to perform faithful multi-step reasoning via a process whose causal structure mirrors the underlying logical structure of the problem. Our approach works by chaining together reasoning steps, where each step results from calls to two fine-tuned LMs, one for selection and one for inference, to produce a valid reasoning trace. Our method carries out a beam search through the space of reasoning traces to improve reasoning quality. We demonstrate the effectiveness of our model on multi-step logical deduction and scientific question-answering, showing that it outperforms baselines on final answer accuracy, and generates humanly interpretable reasoning traces whose validity can be checked by the user.

This project investigates the efficacy of Large Language Models (LLMs) in understanding and extracting scientific knowledge across specific domains and to create a deep learning framework: Knowledge AI. As a part of this framework, we employ pre-trained models and fine-tune them on datasets in the scientific domain. The models are adapted for four key Natural Language Processing (NLP) tasks: summarization, text generation, question answering, and named entity recognition. Our results indicate that domain-specific fine-tuning significantly enhances model performance in each of these tasks, thereby improving their applicability for scientific contexts. This adaptation enables non-experts to efficiently query and extract information within targeted scientific fields, demonstrating the potential of fine-tuned LLMs as a tool for knowledge discovery in the sciences.

Literature research, vital for scientific work, faces the challenge of the surging torrent of information in the vast ocean of literature exceeding researchers' processing capabilities. To address this issue, we present an automated review generation method based on Large Language Models (LLMs), aimed at overcoming efficiency bottlenecks in literature processing and reducing cognitive load. Our statistically validated evaluation framework demonstrates that the generated reviews match or exceed manual quality, offering broad applicability across research fields due to minimal domain knowledge requirements. In a case study on propane dehydrogenation (PDH) catalysts, our method swiftly analyzed 343 articles, averaging seconds per article per LLM account, producing comprehensive reviews spanning 35 topics. Extended analysis of 1041 articles provided deep insights into catalysts' composition, structure, and performance. Recognizing LLMs' hallucinations, we implemented a multi-layered quality control strategy, effectively mitigating risks and ensuring reliability, as quantitatively demonstrated through manual verification. Expert verification confirms the accuracy and citation integrity of generated reviews, demonstrating LLM hallucination risks reduced to below 0.5\% with over 95\% confidence. Released Windows application enables one-click review generation, aiding researchers in tracking advancements and recommending literature. This approach showcases LLMs' role in enhancing scientific research productivity and sets the stage for further exploration.

Large language models (LLMs) have emerged as powerful tools in chemistry, significantly impacting molecule design, property prediction, and synthesis optimization. This review highlights LLM capabilities in these domains and their potential to accelerate scientific discovery through automation. We also review LLM-based autonomous agents: LLMs with a broader set of tools to interact with their surrounding environment. These agents perform diverse tasks such as paper scraping, interfacing with automated laboratories, and synthesis planning. As agents are an emerging topic, we extend the scope of our review of agents beyond chemistry and discuss across any scientific domains. This review covers the recent history, current capabilities, and design of LLMs and autonomous agents, addressing specific challenges, opportunities, and future directions in chemistry. Key challenges include data quality and integration, model interpretability, and the need for standard benchmarks, while future directions point towards more sophisticated multi-modal agents and enhanced collaboration between agents and experimental methods. Due to the quick pace of this field, a repository has been built to keep track of the latest studies: https://github.com/ur-whitelab/LLMs-in-science.

As large language models increase in capability, researchers have started to conduct surveys of all kinds on these models with varying scientific motivations. In this work, we examine what we can learn from a model's survey responses on the basis of the well-established American Community Survey (ACS) by the U.S. Census Bureau. Evaluating more than a dozen different models, varying in size from a few hundred million to ten billion parameters, hundreds of thousands of times each on questions from the ACS, we systematically establish two dominant patterns. First, smaller models have a significant position and labeling bias, for example, towards survey responses labeled with the letter "A". This A-bias diminishes, albeit slowly, as model size increases. Second, when adjusting for this labeling bias through randomized answer ordering, models still do not trend toward US population statistics or those of any cognizable population. Rather, models across the board trend toward uniformly random aggregate statistics over survey responses. This pattern is robust to various different ways of prompting the model, including what is the de-facto standard. Our findings demonstrate that aggregate statistics of a language model's survey responses lack the signals found in human populations. This absence of statistical signal cautions about the use of survey responses from large language models at present time.

The rapid advancement of perovskite solar cells (PSCs) has led to an exponential growth in research publications, creating an urgent need for efficient knowledge management and reasoning systems in this domain. We present a comprehensive knowledge-enhanced system for PSCs that integrates three key components. First, we develop Perovskite-KG, a domain-specific knowledge graph constructed from 1,517 research papers, containing 23,789 entities and 22,272 relationships. Second, we create two complementary datasets: Perovskite-Chat, comprising 55,101 high-quality question-answer pairs generated through a novel multi-agent framework, and Perovskite-Reasoning, containing 2,217 carefully curated materials science problems. Third, we introduce two specialized large language models: Perovskite-Chat-LLM for domain-specific knowledge assistance and Perovskite-Reasoning-LLM for scientific reasoning tasks. Experimental results demonstrate that our system significantly outperforms existing models in both domain-specific knowledge retrieval and scientific reasoning tasks, providing researchers with effective tools for literature review, experimental design, and complex problem-solving in PSC research.

Artificial intelligence (AI) methods have become critical in scientific applications to help accelerate scientific discovery. Large language models (LLMs) are being considered as a promising approach to address some of the challenging problems because of their superior generalization capabilities across domains. The effectiveness of the models and the accuracy of the applications is contingent upon their efficient execution on the underlying hardware infrastructure. Specialized AI accelerator hardware systems have recently become available for accelerating AI applications. However, the comparative performance of these AI accelerators on large language models has not been previously studied. In this paper, we systematically study LLMs on multiple AI accelerators and GPUs and evaluate their performance characteristics for these models. We evaluate these systems with (i) a micro-benchmark using a core transformer block, (ii) a GPT- 2 model, and (iii) an LLM-driven science use case, GenSLM. We present our findings and analyses of the models' performance to better understand the intrinsic capabilities of AI accelerators. Furthermore, our analysis takes into account key factors such as sequence lengths, scaling behavior, sparsity, and sensitivity to gradient accumulation steps.

Neural models that do not rely on pre-training have excelled in the keyphrase generation task with large annotated datasets. Meanwhile, new approaches have incorporated pre-trained language models (PLMs) for their data efficiency. However, there lacks a systematic study of how the two types of approaches compare and how different design choices can affect the performance of PLM-based models. To fill in this knowledge gap and facilitate a more informed use of PLMs for keyphrase extraction and keyphrase generation, we present an in-depth empirical study. Formulating keyphrase extraction as sequence labeling and keyphrase generation as sequence-to-sequence generation, we perform extensive experiments in three domains. After showing that PLMs have competitive high-resource performance and state-of-the-art low-resource performance, we investigate important design choices including in-domain PLMs, PLMs with different pre-training objectives, using PLMs with a parameter budget, and different formulations for present keyphrases. Further results show that (1) in-domain BERT-like PLMs can be used to build strong and data-efficient keyphrase generation models; (2) with a fixed parameter budget, prioritizing model depth over width and allocating more layers in the encoder leads to better encoder-decoder models; and (3) introducing four in-domain PLMs, we achieve a competitive performance in the news domain and the state-of-the-art performance in the scientific domain.

Large language models (LLMs) have displayed an impressive ability to harness natural language to perform complex tasks. In this work, we explore whether we can leverage this learned ability to find and explain patterns in data. Specifically, given a pre-trained LLM and data examples, we introduce interpretable autoprompting (iPrompt), an algorithm that generates a natural-language string explaining the data. iPrompt iteratively alternates between generating explanations with an LLM and reranking them based on their performance when used as a prompt. Experiments on a wide range of datasets, from synthetic mathematics to natural-language understanding, show that iPrompt can yield meaningful insights by accurately finding groundtruth dataset descriptions. Moreover, the prompts produced by iPrompt are simultaneously human-interpretable and highly effective for generalization: on real-world sentiment classification datasets, iPrompt produces prompts that match or even improve upon human-written prompts for GPT-3. Finally, experiments with an fMRI dataset show the potential for iPrompt to aid in scientific discovery. All code for using the methods and data here is made available on Github.

The imperative need to scale computation across numerous nodes highlights the significance of efficient parallel computing, particularly in the realm of Message Passing Interface (MPI) integration. The challenging parallel programming task of generating MPI-based parallel programs has remained unexplored. This study first investigates the performance of state-of-the-art language models in generating MPI-based parallel programs. Findings reveal that widely used models such as GPT-3.5 and PolyCoder (specialized multi-lingual code models) exhibit notable performance degradation, when generating MPI-based programs compared to general-purpose programs. In contrast, domain-specific models such as MonoCoder, which are pretrained on MPI-related programming languages of C and C++, outperform larger models. Subsequently, we introduce a dedicated downstream task of MPI-based program generation by fine-tuning MonoCoder on HPCorpusMPI. We call the resulting model as MPIrigen. We propose an innovative preprocessing for completion only after observing the whole code, thus enabling better completion with a wider context. Comparative analysis against GPT-3.5 zero-shot performance, using a novel HPC-oriented evaluation method, demonstrates that MPIrigen excels in generating accurate MPI functions up to 0.8 accuracy in location and function predictions, and with more than 0.9 accuracy for argument predictions. The success of this tailored solution underscores the importance of domain-specific fine-tuning in optimizing language models for parallel computing code generation, paving the way for a new generation of automatic parallelization tools. The sources of this work are available at our GitHub MPIrigen repository: https://github.com/Scientific-Computing-Lab-NRCN/MPI-rigen

Errors in understanding visual information in images (i.e., visual perception errors) remain a major source of mistakes in Large Vision Language Models (LVLMs). While further analysis is essential, there is a deficiency in datasets for evaluating the visual perception of LVLMs. In this work, we introduce VisOnlyQA, a new dataset designed to directly evaluate the visual perception capabilities of LVLMs on questions about geometric and numerical information in scientific figures. Our dataset enables us to analyze the visual perception of LVLMs for fine-grained visual information, independent of other capabilities such as reasoning. The evaluation set of VisOnlyQA includes 1,200 multiple-choice questions in 12 tasks on four categories of figures. We also provide synthetic training data consisting of 70k instances. Our experiments on VisOnlyQA highlight the following findings: (i) 20 LVLMs we evaluate, including GPT-4o and Gemini 1.5 Pro, work poorly on the visual perception tasks in VisOnlyQA, while human performance is nearly perfect. (ii) Fine-tuning on synthetic training data demonstrates the potential for enhancing the visual perception of LVLMs, but observed improvements are limited to certain tasks and specific models. (iii) Stronger language models improve the visual perception of LVLMs. In summary, our experiments suggest that both training data and model architectures should be improved to enhance the visual perception capabilities of LVLMs. The datasets, code, and model responses are provided at https://github.com/psunlpgroup/VisOnlyQA.

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

The emergence of Large Language Models (LLMs) has fundamentally transformed natural language processing, making them indispensable across domains ranging from conversational systems to scientific exploration. However, their pre-trained architectures often reveal limitations in specialized contexts, including restricted reasoning capacities, ethical uncertainties, and suboptimal domain-specific performance. These challenges necessitate advanced post-training language models (PoLMs) to address these shortcomings, such as OpenAI-o1/o3 and DeepSeek-R1 (collectively known as Large Reasoning Models, or LRMs). This paper presents the first comprehensive survey of PoLMs, systematically tracing their evolution across five core paradigms: Fine-tuning, which enhances task-specific accuracy; Alignment, which ensures alignment with human preferences; Reasoning, which advances multi-step inference despite challenges in reward design; Efficiency, which optimizes resource utilization amidst increasing complexity; and Integration and Adaptation, which extend capabilities across diverse modalities while addressing coherence issues. Charting progress from ChatGPT's foundational alignment strategies to DeepSeek-R1's innovative reasoning advancements, we illustrate how PoLMs leverage datasets to mitigate biases, deepen reasoning capabilities, and enhance domain adaptability. Our contributions include a pioneering synthesis of PoLM evolution, a structured taxonomy categorizing techniques and datasets, and a strategic agenda emphasizing the role of LRMs in improving reasoning proficiency and domain flexibility. As the first survey of its scope, this work consolidates recent PoLM advancements and establishes a rigorous intellectual framework for future research, fostering the development of LLMs that excel in precision, ethical robustness, and versatility across scientific and societal applications.

Large language models (LLMs) show impressive performance in solving complex language tasks. However, its large number of parameters present significant challenges for the deployment and application of the model on edge devices. Compressing large language models to low bits can enable them to run on resource-constrained devices, often leading to performance degradation. To address this problem, we propose gradient-aware weight quantization (GWQ), the first quantization approach for low-bit weight quantization that leverages gradients to localize outliers, requiring only a minimal amount of calibration data for outlier detection. GWQ retains the weights corresponding to the top 1% outliers preferentially at FP16 precision, while the remaining non-outlier weights are stored in a low-bit format. GWQ found experimentally that utilizing the sensitive weights in the gradient localization model is more scientific compared to utilizing the sensitive weights in the Hessian matrix localization model. Compared to current quantization methods, GWQ can be applied to multiple language models and achieves lower PPL on the WikiText2 and C4 dataset. In the zero-shot task, GWQ quantized models have higher accuracy compared to other quantization methods. GWQ is also suitable for multimodal model quantization, and the quantized Qwen-VL family model is more accurate than other methods. Zero-shot target detection task dataset RefCOCO outperforms the current stat-of-the-arts method SPQR. GWQ achieves 1.2 times inference speedup in comparison to the original model, and effectively reduces the inference memory.

Large Language Models (LLMs) have emerged as transformative tools in artificial intelligence, capable of processing and understanding extensive human knowledge to enhance problem-solving across various domains. This paper explores the potential of LLMs to drive the discovery of symbolic solutions within scientific and engineering disciplines, where such solutions are crucial for advancing theoretical and practical applications. We propose a novel framework that utilizes LLMs in an evolutionary search methodology, augmented by a dynamic knowledge library that integrates and refines insights in an open-ended manner. This approach aims to tackle the dual challenges of efficiently navigating complex symbolic representation spaces and leveraging both existing and newly generated knowledge to foster open-ended innovation. By enabling LLMs to interact with and expand upon a knowledge library, we facilitate the continuous generation of novel solutions in diverse forms such as language, code, and mathematical expressions. Our experimental results demonstrate that this method not only enhances the efficiency of searching for symbolic solutions but also supports the ongoing discovery process, akin to human scientific endeavors. This study represents a first effort in conceptualizing the search for symbolic solutions as a lifelong, iterative process, marking a significant step towards harnessing AI in the perpetual pursuit of scientific and engineering breakthroughs. We have open-sourced our code and data, please visit https://github.com/pgg3/CoEvo for more information.

State-of-the-art Large Language Models (LLMs) are accredited with an increasing number of different capabilities, ranging from reading comprehension, over advanced mathematical and reasoning skills to possessing scientific knowledge. In this paper we focus on their multi-hop reasoning capability: the ability to identify and integrate information from multiple textual sources. Given the concerns with the presence of simplifying cues in existing multi-hop reasoning benchmarks, which allow models to circumvent the reasoning requirement, we set out to investigate, whether LLMs are prone to exploiting such simplifying cues. We find evidence that they indeed circumvent the requirement to perform multi-hop reasoning, but they do so in more subtle ways than what was reported about their fine-tuned pre-trained language model (PLM) predecessors. Motivated by this finding, we propose a challenging multi-hop reasoning benchmark, by generating seemingly plausible multi-hop reasoning chains, which ultimately lead to incorrect answers. We evaluate multiple open and proprietary state-of-the-art LLMs, and find that their performance to perform multi-hop reasoning is affected, as indicated by up to 45% relative decrease in F1 score when presented with such seemingly plausible alternatives. We conduct a deeper analysis and find evidence that while LLMs tend to ignore misleading lexical cues, misleading reasoning paths indeed present a significant challenge.

When language models (LMs) are trained to forget (or "unlearn'') a skill, how precisely does their behavior change? We study the behavior of transformer LMs in which tasks have been forgotten via fine-tuning on randomized labels. Such LMs learn to generate near-random predictions for individual examples in the "training'' set used for forgetting. Across tasks, however, LMs exhibit extreme variability in whether LM predictions change on examples outside the training set. In some tasks (like entailment classification), forgetting generalizes robustly, and causes models to produce uninformative predictions on new task instances; in other tasks (like physical commonsense reasoning and scientific question answering) forgetting affects only the training examples, and models continue to perform the "forgotten'' task accurately even for examples very similar to those that appeared in the training set. Dataset difficulty is not predictive of whether a behavior can be forgotten; instead, generalization in forgetting is (weakly) predicted by the confidence of LMs' initial task predictions and the variability of LM representations of training data, with low confidence and low variability both associated with greater generalization. Perhaps most surprisingly, random-label forgetting appears to be somewhat insensitive to the contents of the training set: for example, models trained on science questions with random labels continue to answer other science questions accurately, but begin to produce random labels on entailment classification tasks. Finally, we show that even generalizable forgetting is shallow: linear probes trained on LMs' representations can still perform tasks reliably after forgetting. Our results highlight the difficulty and unpredictability of performing targeted skill removal from models via fine-tuning.

Knowledge graphs (KGs) have been successfully applied to the analysis of complex scientific and technological domains, with automatic KG generation methods typically building upon relation extraction models capturing fine-grained relations between domain entities in text. While these relations are fully applicable across scientific areas, existing models are trained on few domain-specific datasets such as SciERC and do not perform well on new target domains. In this paper, we experiment with leveraging in-context learning capabilities of Large Language Models to perform schema-constrained data annotation, collecting in-domain training instances for a Transformer-based relation extraction model deployed on titles and abstracts of research papers in the Architecture, Construction, Engineering and Operations (AECO) domain. By assessing the performance gain with respect to a baseline Deep Learning architecture trained on off-domain data, we show that by using a few-shot learning strategy with structured prompts and only minimal expert annotation the presented approach can potentially support domain adaptation of a science KG generation model.

Recent studies customizing Multimodal Large Language Models (MLLMs) for domain-specific tasks have yielded promising results, especially in the field of scientific chart comprehension. These studies generally utilize visual instruction tuning with specialized datasets to enhance question and answer (QA) accuracy within the chart domain. However, they often neglect the fundamental discrepancy between natural image-caption pre-training data and digital chart image-QA data, particularly in the models' capacity to extract underlying numeric values from charts. This paper tackles this oversight by exploring the training processes necessary to improve MLLMs' comprehension of charts. We present three key findings: (1) Incorporating raw data values in alignment pre-training markedly improves comprehension of chart data. (2) Replacing images with their textual representation randomly during end-to-end fine-tuning transfer the language reasoning capability to chart interpretation skills. (3) Requiring the model to first extract the underlying chart data and then answer the question in the fine-tuning can further improve the accuracy. Consequently, we introduce CHOPINLLM, an MLLM tailored for in-depth chart comprehension. CHOPINLLM effectively interprets various types of charts, including unannotated ones, while maintaining robust reasoning abilities. Furthermore, we establish a new benchmark to evaluate MLLMs' understanding of different chart types across various comprehension levels. Experimental results show that CHOPINLLM exhibits strong performance in understanding both annotated and unannotated charts across a wide range of types.

Over the last decades, excellent computational chemistry tools have been developed. Their full potential has not yet been reached as most are challenging to learn and exist in isolation. Recently, large-language models (LLMs) have shown strong performance in tasks across domains, but struggle with chemistry-related problems. Moreover, these models lack access to external knowledge sources, limiting their usefulness in scientific applications. In this study, we introduce ChemCrow, an LLM chemistry agent designed to accomplish tasks across organic synthesis, drug discovery, and materials design. By integrating 17 expert-designed tools, ChemCrow augments the LLM performance in chemistry, and new capabilities emerge. Our agent autonomously planned the syntheses of an insect repellent, three organocatalysts, as well as other relevant molecules. Our evaluation, including both LLM and expert assessments, demonstrates ChemCrow's effectiveness in automating a diverse set of chemical tasks. Surprisingly, we find that GPT-4 as an evaluator cannot distinguish between clearly wrong GPT-4 completions and Chemcrow's performance. There is a significant risk of misuse of tools like ChemCrow, and we discuss their potential harms. Employed responsibly, our work not only aids expert chemists and lowers barriers for non-experts, but also fosters scientific advancement by bridging the gap between experimental and computational chemistry. A subset of the code is publicly available at https://github.com/ur-whitelab/chemcrow-public.

Solving complex real-world tasks requires cycles of actions and observations. This is particularly true in science, where tasks require many cycles of analysis, tool use, and experimentation. Language agents are promising for automating intellectual tasks in science because they can interact with tools via natural language or code. Yet their flexibility creates conceptual and practical challenges for software implementations, since agents may comprise non-standard components such as internal reasoning, planning, tool usage, as well as the inherent stochasticity of temperature-sampled language models. Here, we introduce Aviary, an extensible gymnasium for language agents. We formalize agents as policies solving language-grounded partially observable Markov decision processes, which we term language decision processes. We then implement five environments, including three challenging scientific environments: (1) manipulating DNA constructs for molecular cloning, (2) answering research questions by accessing scientific literature, and (3) engineering protein stability. These environments were selected for their focus on multi-step reasoning and their relevance to contemporary biology research. Finally, with online training and scaling inference-time compute, we show that language agents backed by open-source, non-frontier LLMs can match and exceed both frontier LLM agents and human experts on multiple tasks at up to 100x lower inference cost.

Recent years have witnessed the rapid development of general multimodal large language models (MLLMs). However, adapting general MLLMs to specific domains, such as scientific fields and industrial applications, remains less explored. This paper systematically investigates domain adaptation of MLLMs through post-training, focusing on data synthesis, training pipelines, and task evaluation. (1) Data Synthesis: Using open-source models, we develop a visual instruction synthesizer that effectively generates diverse visual instruction tasks from domain-specific image-caption pairs. Our synthetic tasks surpass those generated by manual rules, GPT-4, and GPT-4V in enhancing the domain-specific performance of MLLMs. (2) Training Pipeline: While the two-stage training--initially on image-caption pairs followed by visual instruction tasks--is commonly adopted for developing general MLLMs, we apply a single-stage training pipeline to enhance task diversity for domain-specific post-training. (3) Task Evaluation: We conduct experiments in two domains, biomedicine and food, by post-training MLLMs of different sources and scales (e.g., Qwen2-VL-2B, LLaVA-v1.6-8B, Llama-3.2-11B), and then evaluating MLLM performance on various domain-specific tasks. To support further research in MLLM domain adaptation, we will open-source our implementations.

Recent advancements have positioned AI, and particularly Large Language Models (LLMs), as transformative tools for scientific research, capable of addressing complex tasks that require reasoning, problem-solving, and decision-making. Their exceptional capabilities suggest their potential as scientific research assistants but also highlight the need for holistic, rigorous, and domain-specific evaluation to assess effectiveness in real-world scientific applications. This paper describes a multifaceted methodology for Evaluating AI models as scientific Research Assistants (EAIRA) developed at Argonne National Laboratory. This methodology incorporates four primary classes of evaluations. 1) Multiple Choice Questions to assess factual recall; 2) Open Response to evaluate advanced reasoning and problem-solving skills; 3) Lab-Style Experiments involving detailed analysis of capabilities as research assistants in controlled environments; and 4) Field-Style Experiments to capture researcher-LLM interactions at scale in a wide range of scientific domains and applications. These complementary methods enable a comprehensive analysis of LLM strengths and weaknesses with respect to their scientific knowledge, reasoning abilities, and adaptability. Recognizing the rapid pace of LLM advancements, we designed the methodology to evolve and adapt so as to ensure its continued relevance and applicability. This paper describes the methodology state at the end of February 2025. Although developed within a subset of scientific domains, the methodology is designed to be generalizable to a wide range of scientific domains.

Continual pre-training (CPT) has been an important approach for adapting language models to specific domains or tasks. To make the CPT approach more traceable, this paper presents a technical report for continually pre-training Llama-3 (8B), which significantly enhances the Chinese language ability and scientific reasoning ability of the backbone model. To enhance the new abilities while retaining the original abilities, we design specific data mixture and curriculum strategies by utilizing existing datasets and synthesizing high-quality datasets. Specifically, we synthesize multidisciplinary scientific question and answer (QA) pairs based on related web pages, and subsequently incorporate these synthetic data to improve the scientific reasoning ability of Llama-3. We refer to the model after CPT as Llama-3-SynE (Synthetic data Enhanced Llama-3). We also present the tuning experiments with a relatively small model -- TinyLlama, and employ the derived findings to train the backbone model. Extensive experiments on a number of evaluation benchmarks show that our approach can largely improve the performance of the backbone models, including both the general abilities (+8.81 on C-Eval and +6.31 on CMMLU) and the scientific reasoning abilities (+12.00 on MATH and +4.13 on SciEval), without hurting the original capacities. Our model, data, and codes are available at https://github.com/RUC-GSAI/Llama-3-SynE.

Recent studies show evidence for emergent cognitive abilities in Large Pre-trained Language Models (PLMs). The increasing cognitive alignment of these models has made them candidates for cognitive science theories. Prior research into the emergent cognitive abilities of PLMs has largely been path-independent to model training, i.e., has focused on the final model weights and not the intermediate steps. However, building plausible models of human cognition using PLMs would benefit from considering the developmental alignment of their performance during training to the trajectories of children's thinking. Guided by psychometric tests of human intelligence, we choose four sets of tasks to investigate the alignment of ten popular families of PLMs and evaluate their available intermediate and final training steps. These tasks are Numerical ability, Linguistic abilities, Conceptual understanding, and Fluid reasoning. We find a striking regularity: regardless of model size, the developmental trajectories of PLMs consistently exhibit a window of maximal alignment to human cognitive development. Before that window, training appears to endow "blank slate" models with the requisite structure to be poised to rapidly learn from experience. After that window, training appears to serve the engineering goal of reducing loss but not the scientific goal of increasing alignment with human cognition.

Large Language Models for code (code LLMs) have witnessed tremendous progress in recent years. With the rapid development of code LLMs, many popular evaluation benchmarks, such as HumanEval, DS-1000, and MBPP, have emerged to measure the performance of code LLMs with a particular focus on code generation tasks. However, they are insufficient to cover the full range of expected capabilities of code LLMs, which span beyond code generation to answering diverse coding-related questions. To fill this gap, we propose InfiBench, the first large-scale freeform question-answering (QA) benchmark for code to our knowledge, comprising 234 carefully selected high-quality Stack Overflow questions that span across 15 programming languages. InfiBench uses four types of model-free automatic metrics to evaluate response correctness where domain experts carefully concretize the criterion for each question. We conduct a systematic evaluation for over 100 latest code LLMs on InfiBench, leading to a series of novel and insightful findings. Our detailed analyses showcase potential directions for further advancement of code LLMs. InfiBench is fully open source and continuously expanding to foster more scientific and systematic practices for code LLM evaluation.

Recent LLM-driven visual agents mainly focus on solving image-based tasks, which limits their ability to understand dynamic scenes, making it far from real-life applications like guiding students in laboratory experiments and identifying their mistakes. Considering the video modality better reflects the ever-changing nature of real-world scenarios, we devise DoraemonGPT, a comprehensive and conceptually elegant system driven by LLMs to handle dynamic video tasks. Given a video with a question/task, DoraemonGPT begins by converting the input video into a symbolic memory that stores task-related attributes. This structured representation allows for spatial-temporal querying and reasoning by well-designed sub-task tools, resulting in concise intermediate results. Recognizing that LLMs have limited internal knowledge when it comes to specialized domains (e.g., analyzing the scientific principles underlying experiments), we incorporate plug-and-play tools to assess external knowledge and address tasks across different domains. Moreover, a novel LLM-driven planner based on Monte Carlo Tree Search is introduced to explore the large planning space for scheduling various tools. The planner iteratively finds feasible solutions by backpropagating the result's reward, and multiple solutions can be summarized into an improved final answer. We extensively evaluate DoraemonGPT's effectiveness on three benchmarks and challenging in-the-wild scenarios. Code will be released at: https://github.com/z-x-yang/DoraemonGPT.

Recently, the strong text creation ability of Large Language Models(LLMs) has given rise to many tools for assisting paper reading or even writing. However, the weak diagram analysis abilities of LLMs or Multimodal LLMs greatly limit their application scenarios, especially for scientific academic paper writing. In this work, towards a more versatile copilot for academic paper writing, we mainly focus on strengthening the multi-modal diagram analysis ability of Multimodal LLMs. By parsing Latex source files of high-quality papers, we carefully build a multi-modal diagram understanding dataset M-Paper. By aligning diagrams in the paper with related paragraphs, we construct professional diagram analysis samples for training and evaluation. M-Paper is the first dataset to support joint comprehension of multiple scientific diagrams, including figures and tables in the format of images or Latex codes. Besides, to better align the copilot with the user's intention, we introduce the `outline' as the control signal, which could be directly given by the user or revised based on auto-generated ones. Comprehensive experiments with a state-of-the-art Mumtimodal LLM demonstrate that training on our dataset shows stronger scientific diagram understanding performance, including diagram captioning, diagram analysis, and outline recommendation. The dataset, code, and model are available at https://github.com/X-PLUG/mPLUG-DocOwl/tree/main/PaperOwl.

Molecule discovery serves as a cornerstone in numerous scientific domains, fueling the development of new materials and innovative drug designs. Recent developments of in-silico molecule discovery have highlighted the promising results of cross-modal techniques, which bridge molecular structures with their descriptive annotations. However, these cross-modal methods frequently encounter the issue of data scarcity, hampering their performance and application. In this paper, we address the low-resource challenge by utilizing artificially-real data generated by Large Language Models (LLMs). We first introduce a retrieval-based prompting strategy to construct high-quality pseudo data, then explore the optimal method to effectively leverage this pseudo data. Experiments show that using pseudo data for domain adaptation outperforms all existing methods, while also requiring a smaller model scale, reduced data size and lower training cost, highlighting its efficiency. Furthermore, our method shows a sustained improvement as the volume of pseudo data increases, revealing the great potential of pseudo data in advancing low-resource cross-modal molecule discovery.

Recently, there has been growing interest in using Large Language Models (LLMs) for scientific research. Numerous benchmarks have been proposed to evaluate the ability of LLMs for scientific research. However, current benchmarks are mostly based on pre-collected objective questions. This design suffers from data leakage problem and lacks the evaluation of subjective Q/A ability. In this paper, we propose SciEval, a comprehensive and multi-disciplinary evaluation benchmark to address these issues. Based on Bloom's taxonomy, SciEval covers four dimensions to systematically evaluate scientific research ability. In particular, we design a "dynamic" subset based on scientific principles to prevent evaluation from potential data leakage. Both objective and subjective questions are included in SciEval. These characteristics make SciEval a more effective benchmark for scientific research ability evaluation of LLMs. Comprehensive experiments on most advanced LLMs show that, although GPT-4 achieves SOTA performance compared to other LLMs, there is still substantial room for improvement, especially for dynamic questions. The data and codes are now publicly available.

Large language models (LLMs) have demonstrated remarkable capabilities in code-related tasks, such as code understanding and code generation. However, an equally important yet underexplored question is whether LLMs can serve as general-purpose surrogate code executors, to predict the output and behavior of a program without actually running it. To systematically investigate this capability, we introduce SURGE, a comprehensive benchmark covering eight key aspects: multi-language programming tasks, competition-level programming problems, repository-level code analysis, high-cost scientific computing, time-complexity-intensive algorithms, buggy code analysis, programs dependent on specific compilers or execution environments, and formal mathematical proof verification. We evaluate multiple open-source and proprietary LLMs on SURGE and conduct a scaling study to analyze the impact of model size and training data scale on surrogate execution accuracy. Additionally, we categorize model prediction errors and explore potential areas for improvement. Our findings indicate that while LLMs can predict code execution results in certain cases, they exhibit limitations in general-purpose surrogate execution. This study provides empirical insights into the feasibility of using LLMs as surrogate code executors. Code and dataset are released at https://github.com/Imbernoulli/SURGE.

Images are increasingly becoming the currency for documenting biodiversity on the planet, providing novel opportunities for accelerating scientific discoveries in the field of organismal biology, especially with the advent of large vision-language models (VLMs). We ask if pre-trained VLMs can aid scientists in answering a range of biologically relevant questions without any additional fine-tuning. In this paper, we evaluate the effectiveness of 12 state-of-the-art (SOTA) VLMs in the field of organismal biology using a novel dataset, VLM4Bio, consisting of 469K question-answer pairs involving 30K images from three groups of organisms: fishes, birds, and butterflies, covering five biologically relevant tasks. We also explore the effects of applying prompting techniques and tests for reasoning hallucination on the performance of VLMs, shedding new light on the capabilities of current SOTA VLMs in answering biologically relevant questions using images. The code and datasets for running all the analyses reported in this paper can be found at https://github.com/sammarfy/VLM4Bio.

Given the rapid ascent of large language models (LLMs), we study the question: (How) can large language models help in reviewing of scientific papers or proposals? We first conduct some pilot studies where we find that (i) GPT-4 outperforms other LLMs (Bard, Vicuna, Koala, Alpaca, LLaMa, Dolly, OpenAssistant, StableLM), and (ii) prompting with a specific question (e.g., to identify errors) outperforms prompting to simply write a review. With these insights, we study the use of LLMs (specifically, GPT-4) for three tasks: 1. Identifying errors: We construct 13 short computer science papers each with a deliberately inserted error, and ask the LLM to check for the correctness of these papers. We observe that the LLM finds errors in 7 of them, spanning both mathematical and conceptual errors. 2. Verifying checklists: We task the LLM to verify 16 closed-ended checklist questions in the respective sections of 15 NeurIPS 2022 papers. We find that across 119 {checklist question, paper} pairs, the LLM had an 86.6% accuracy. 3. Choosing the "better" paper: We generate 10 pairs of abstracts, deliberately designing each pair in such a way that one abstract was clearly superior than the other. The LLM, however, struggled to discern these relatively straightforward distinctions accurately, committing errors in its evaluations for 6 out of the 10 pairs. Based on these experiments, we think that LLMs have a promising use as reviewing assistants for specific reviewing tasks, but not (yet) for complete evaluations of papers or proposals.

We present Branch-Train-Merge (BTM), a communication-efficient algorithm for embarrassingly parallel training of large language models (LLMs). We show it is possible to independently train subparts of a new class of LLMs on different subsets of the data, eliminating the massive multi-node synchronization currently required to train LLMs. BTM learns a set of independent expert LMs (ELMs), each specialized to a different textual domain, such as scientific or legal text. These ELMs can be added and removed to update data coverage, ensembled to generalize to new domains, or averaged to collapse back to a single LM for efficient inference. New ELMs are learned by branching from (mixtures of) ELMs in the current set, further training the parameters on data for the new domain, and then merging the resulting model back into the set for future use. Experiments show that BTM improves in- and out-of-domain perplexities as compared to GPT-style Transformer LMs, when controlling for training cost. Through extensive analysis, we show that these results are robust to different ELM initialization schemes, but require expert domain specialization; LM ensembles with random data splits do not perform well. We also present a study of scaling BTM into a new corpus of 64 domains (192B whitespace-separated tokens in total); the resulting LM (22.4B total parameters) performs as well as a Transformer LM trained with 2.5 times more compute. These gains grow with the number of domains, suggesting more aggressive parallelism could be used to efficiently train larger models in future work.

As LLMs have become increasingly popular, they have been used in almost every field. But as the application for LLMs expands from generic fields to narrow, focused science domains, there exists an ever-increasing gap in ways to evaluate their efficacy in those fields. For the benchmarks that do exist, a lot of them focus on questions that don't require proper understanding of the subject in question. In this paper, we present NuclearQA, a human-made benchmark of 100 questions to evaluate language models in the nuclear domain, consisting of a varying collection of questions that have been specifically designed by experts to test the abilities of language models. We detail our approach and show how the mix of several types of questions makes our benchmark uniquely capable of evaluating models in the nuclear domain. We also present our own evaluation metric for assessing LLM's performances due to the limitations of existing ones. Our experiments on state-of-the-art models suggest that even the best LLMs perform less than satisfactorily on our benchmark, demonstrating the scientific knowledge gap of existing LLMs.

We introduce "pointer-guided segment ordering" (SO), a novel pre-training technique aimed at enhancing the contextual understanding of paragraph-level text representations in large language models. Our methodology leverages a self-attention-driven pointer network to restore the original sequence of shuffled text segments, addressing the challenge of capturing the structural coherence and contextual dependencies within documents. This pre-training approach is complemented by a fine-tuning methodology that incorporates dynamic sampling, augmenting the diversity of training instances and improving sample efficiency for various downstream applications. We evaluate our method on a diverse set of datasets, demonstrating its efficacy in tasks requiring sequential text classification across scientific literature and financial reporting domains. Our experiments show that pointer-guided pre-training significantly enhances the model's ability to understand complex document structures, leading to state-of-the-art performance in downstream classification tasks.

Large language models (LLMs) have shown exceptional proficiency in natural language processing but often fall short of generating creative and original responses to open-ended questions. To enhance LLM creativity, our key insight is to emulate the human process of inducing collective creativity through engaging discussions with participants from diverse backgrounds and perspectives. To this end, we propose LLM Discussion, a three-phase discussion framework that facilitates vigorous and diverging idea exchanges and ensures convergence to creative answers. Moreover, we adopt a role-playing technique by assigning distinct roles to LLMs to combat the homogeneity of LLMs. We evaluate the efficacy of the proposed framework with the Alternative Uses Test, Similarities Test, Instances Test, and Scientific Creativity Test through both LLM evaluation and human study. Our proposed framework outperforms single-LLM approaches and existing multi-LLM frameworks across various creativity metrics.

As Large Language Models (LLMs) become more pervasive across various users and scenarios, identifying potential issues when using these models becomes essential. Examples of such issues include: bias, inconsistencies, and hallucination. Although auditing the LLM for these problems is often warranted, such a process is neither easy nor accessible for most. An effective method is to probe the LLM using different versions of the same question. This could expose inconsistencies in its knowledge or operation, indicating potential for bias or hallucination. However, to operationalize this auditing method at scale, we need an approach to create those probes reliably and automatically. In this paper we propose the LLMAuditor framework which is an automatic, and scalable solution, where one uses a different LLM along with human-in-the-loop (HIL). This approach offers verifiability and transparency, while avoiding circular reliance on the same LLM, and increasing scientific rigor and generalizability. Specifically, LLMAuditor includes two phases of verification using humans: standardized evaluation criteria to verify responses, and a structured prompt template to generate desired probes. A case study using questions from the TruthfulQA dataset demonstrates that we can generate a reliable set of probes from one LLM that can be used to audit inconsistencies in a different LLM. This process is enhanced by our structured prompt template with HIL, which not only boosts the reliability of our approach in auditing but also yields the delivery of less hallucinated results. The novelty of our research stems from the development of a comprehensive, general-purpose framework that includes a HIL verified prompt template for auditing responses generated by LLMs.

Chain-of-thought (COT) prompting can help large language models (LLMs) reason toward correct answers, but its efficacy in reasoning toward incorrect answers is unexplored. This process of elimination (PoE), when used with COT, can enhance self-consistency, interpretability, and tasks such as medical diagnoses of exclusion. Thus, we propose PoE with COT, where LLMs must reason toward incorrect options on multiple-choice questions. We evaluate the ability of GPT-3.5, LLaMA-2, and Falcon to perform PoE with COT on a total of four commonsense and scientific reasoning datasets. We find that the strategy of PoE always underperforms the strategy of choosing the correct answer. The agreement of these strategies is also lower than the self-consistency of each strategy. To study these issues further, we conduct error analyses and give suggestions for future work.

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

The VNHSGE (VietNamese High School Graduation Examination) dataset, developed exclusively for evaluating large language models (LLMs), is introduced in this article. The dataset, which covers nine subjects, was generated from the Vietnamese National High School Graduation Examination and comparable tests. 300 literary essays have been included, and there are over 19,000 multiple-choice questions on a range of topics. The dataset assesses LLMs in multitasking situations such as question answering, text generation, reading comprehension, visual question answering, and more by including both textual data and accompanying images. Using ChatGPT and BingChat, we evaluated LLMs on the VNHSGE dataset and contrasted their performance with that of Vietnamese students to see how well they performed. The results show that ChatGPT and BingChat both perform at a human level in a number of areas, including literature, English, history, geography, and civics education. They still have space to grow, though, especially in the areas of mathematics, physics, chemistry, and biology. The VNHSGE dataset seeks to provide an adequate benchmark for assessing the abilities of LLMs with its wide-ranging coverage and variety of activities. We intend to promote future developments in the creation of LLMs by making this dataset available to the scientific community, especially in resolving LLMs' limits in disciplines involving mathematics and the natural sciences.

Listwise rerankers based on large language models (LLM) are the zero-shot state-of-the-art. However, current works in this direction all depend on the GPT models, making it a single point of failure in scientific reproducibility. Moreover, it raises the concern that the current research findings only hold for GPT models but not LLM in general. In this work, we lift this pre-condition and build for the first time effective listwise rerankers without any form of dependency on GPT. Our passage retrieval experiments show that our best list se reranker surpasses the listwise rerankers based on GPT-3.5 by 13% and achieves 97% effectiveness of the ones built on GPT-4. Our results also show that the existing training datasets, which were expressly constructed for pointwise ranking, are insufficient for building such listwise rerankers. Instead, high-quality listwise ranking data is required and crucial, calling for further work on building human-annotated listwise data resources.

We investigate an emerging setup in which a small, on-device language model (LM) with access to local data communicates with a frontier, cloud-hosted LM to solve real-world tasks involving financial, medical, and scientific reasoning over long documents. Can a local-remote collaboration reduce cloud inference costs while preserving quality? First, we consider a naive collaboration protocol where the local and remote models simply chat back and forth. Because only the local model reads the full context, this protocol achieves a 30.4x reduction in remote costs, but recovers only 87% of the performance of the frontier model. We identify two key limitations of this protocol: the local model struggles to (1) follow the remote model's multi-step instructions and (2) reason over long contexts. Motivated by these observations, we study an extension of this protocol, coined MinionS, in which the remote model decomposes the task into easier subtasks over shorter chunks of the document, that are executed locally in parallel. MinionS reduces costs by 5.7x on average while recovering 97.9% of the performance of the remote model alone. Our analysis reveals several key design choices that influence the trade-off between cost and performance in local-remote systems.

This study is dedicated to assessing the capabilities of large language models (LLMs) such as GPT-3.5-Turbo, GPT-4, and GPT-4-Turbo in extracting structured information from scientific documents in materials science. To this end, we primarily focus on two critical tasks of information extraction: (i) a named entity recognition (NER) of studied materials and physical properties and (ii) a relation extraction (RE) between these entities. Due to the evident lack of datasets within Materials Informatics (MI), we evaluated using SuperMat, based on superconductor research, and MeasEval, a generic measurement evaluation corpus. The performance of LLMs in executing these tasks is benchmarked against traditional models based on the BERT architecture and rule-based approaches (baseline). We introduce a novel methodology for the comparative analysis of intricate material expressions, emphasising the standardisation of chemical formulas to tackle the complexities inherent in materials science information assessment. For NER, LLMs fail to outperform the baseline with zero-shot prompting and exhibit only limited improvement with few-shot prompting. However, a GPT-3.5-Turbo fine-tuned with the appropriate strategy for RE outperforms all models, including the baseline. Without any fine-tuning, GPT-4 and GPT-4-Turbo display remarkable reasoning and relationship extraction capabilities after being provided with merely a couple of examples, surpassing the baseline. Overall, the results suggest that although LLMs demonstrate relevant reasoning skills in connecting concepts, specialised models are currently a better choice for tasks requiring extracting complex domain-specific entities like materials. These insights provide initial guidance applicable to other materials science sub-domains in future work.

While language models have exceptional capabilities at text generation, they lack a natural inductive bias for emitting numbers and thus struggle in tasks involving reasoning over quantities, especially arithmetics. This has particular relevance in scientific datasets where combinations of text and numerical data are abundant. One fundamental limitation is the nature of the CE loss, which assumes a nominal (categorical) scale and thus cannot convey proximity between generated number tokens. As a remedy, we here present two versions of a number token loss. The first is based on an L_p loss between the ground truth token value and the weighted sum of the predicted class probabilities. The second loss minimizes the Wasserstein-1 distance between the distribution of the predicted output probabilities and the ground truth distribution. These regression-like losses can easily be added to any language model and extend the CE objective during training. We compare the proposed schemes on a mathematics dataset against existing tokenization, encoding, and decoding schemes for improving number representation in language models. Our results reveal a significant improvement in numerical accuracy when equipping a standard T5 model with the proposed loss schemes.

The rapid advancement of large language models (LLMs) has significantly impacted various domains, including healthcare and biomedicine. However, the phenomenon of hallucination, where LLMs generate outputs that deviate from factual accuracy or context, poses a critical challenge, especially in high-stakes domains. This paper conducts a scoping study of existing techniques for mitigating hallucinations in knowledge-based task in general and especially for medical domains. Key methods covered in the paper include Retrieval-Augmented Generation (RAG)-based techniques, iterative feedback loops, supervised fine-tuning, and prompt engineering. These techniques, while promising in general contexts, require further adaptation and optimization for the medical domain due to its unique demands for up-to-date, specialized knowledge and strict adherence to medical guidelines. Addressing these challenges is crucial for developing trustworthy AI systems that enhance clinical decision-making and patient safety as well as accuracy of biomedical scientific research.

We introduce EXAMS-V, a new challenging multi-discipline multimodal multilingual exam benchmark for evaluating vision language models. It consists of 20,932 multiple-choice questions across 20 school disciplines covering natural science, social science, and other miscellaneous studies, e.g., religion, fine arts, business, etc. EXAMS-V includes a variety of multimodal features such as text, images, tables, figures, diagrams, maps, scientific symbols, and equations. The questions come in 11 languages from 7 language families. Unlike existing benchmarks, EXAMS-V is uniquely curated by gathering school exam questions from various countries, with a variety of education systems. This distinctive approach calls for intricate reasoning across diverse languages and relies on region-specific knowledge. Solving the problems in the dataset requires advanced perception and joint reasoning over the text and the visual content of the image. Our evaluation results demonstrate that this is a challenging dataset, which is difficult even for advanced vision-text models such as GPT-4V and Gemini; this underscores the inherent complexity of the dataset and its significance as a future benchmark.

Over the past few years, various domain-specific pretrained language models (PLMs) have been proposed and have outperformed general-domain PLMs in specialized areas such as biomedical, scientific, and clinical domains. In addition, financial PLMs have been studied because of the high economic impact of financial data analysis. However, we found that financial PLMs were not pretrained on sufficiently diverse financial data. This lack of diverse training data leads to a subpar generalization performance, resulting in general-purpose PLMs, including BERT, often outperforming financial PLMs on many downstream tasks. To address this issue, we collected a broad range of financial corpus and trained the Financial Language Model (FiLM) on these diverse datasets. Our experimental results confirm that FiLM outperforms not only existing financial PLMs but also general domain PLMs. Furthermore, we provide empirical evidence that this improvement can be achieved even for unseen corpus groups.

We report a mixture of expert strategy to create fine-tuned large language models using a deep layer-wise token-level approach based on low-rank adaptation (LoRA). Starting with a set of pre-trained LoRA adapters, we propose a gating strategy that uses the hidden states to dynamically mix adapted layers, allowing the resulting X-LoRA model to draw upon different capabilities and create never-before-used deep layer-wise combinations of adaptations are established to solve specific tasks. The design is inspired by the biological principles of universality and diversity, where neural network building blocks are reused in different hierarchical manifestations. Hence, the X-LoRA model can be easily implemented for any existing large language model (LLM) without a need for modifications of the underlying structure. We develop a tailored X-LoRA model that offers scientific capabilities including forward/inverse analysis tasks and enhanced reasoning capability, focused on biomaterial analysis, protein mechanics and design. The impact of this work include access to readily expandable, adaptable and changeable models with strong domain knowledge and the capability to integrate across areas of knowledge. With the X-LoRA model featuring experts in biology, mathematics, reasoning, bio-inspired materials, mechanics and materials, chemistry, and protein mechanics we conduct a series of physics-focused case studies. We examine knowledge recall, protein mechanics forward/inverse tasks, protein design, and adversarial agentic modeling including ontological knowledge graphs. The model is capable not only of making quantitative predictions of nanomechanical properties of proteins, but also reasons over the results and correctly predicts likely mechanisms that explain distinct molecular behaviors.

Evaluation is critical for assessing capabilities, tracking scientific progress, and informing model selection. In this paper, we present three desiderata for a good benchmark for language models: (i) salience (e.g., knowledge about World War II is more salient than a random day in history), (ii) novelty (i.e., the benchmark reveals new trends in model rankings not shown by previous benchmarks), and (iii) difficulty (i.e., the benchmark should be difficult for existing models, leaving headroom for future improvement). We operationalize these three desiderata and cast benchmark creation as a search problem, that of finding benchmarks that that satisfy all three desiderata. To tackle this search problem, we present AutoBencher, which uses a language model to automatically search for datasets that meet the three desiderata. AutoBencher uses privileged information (e.g. relevant documents) to construct reliable datasets, and adaptivity with reranking to optimize for the search objective. We use AutoBencher to create datasets for math, multilingual, and knowledge-intensive question answering. The scalability of AutoBencher allows it to test fine-grained categories and tail knowledge, creating datasets that are on average 27% more novel and 22% more difficult than existing benchmarks. A closer investigation of our constructed datasets shows that we can identify specific gaps in LM knowledge in language models that are not captured by existing benchmarks, such as Gemini Pro performing much worse on question answering about the Permian Extinction and Fordism, while OpenAGI-7B performing surprisingly well on QA about COVID-19.

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

The exponential growth of academic publications poses challenges for the research process, such as literature review and procedural planning. Large Language Models (LLMs) have emerged as powerful AI tools, especially when combined with additional tools and resources. Recent LLM-powered frameworks offer promising solutions for handling complex domain-specific tasks, yet their domain-specific implementation limits broader applicability. This highlights the need for LLM-integrated systems that can assist in cross-disciplinary tasks, such as streamlining the research process across science and engineering disciplines. To address this need, we introduce Artificial Research Innovator Assistant (ARIA), a four-agent, multi-LLM framework. By emulating a team of expert assistants, ARIA systematically replicates the human research workflow to autonomously search, retrieve, and filter hundreds of papers, subsequently synthesizing relevant literature into actionable research procedures. In a case study on dropwise condensation enhancement, ARIA demonstrates its capability to streamline research tasks within an hour, maintaining user oversight during execution and ultimately liberating researchers from time-intensive tasks.

Large Language Models (LLMs) demonstrate promising capabilities in solving simple scientific problems but often produce hallucinations for complex ones. While integrating LLMs with tools can increase reliability, this approach typically results in over-reliance on tools, diminishing the model's ability to solve simple problems through basic reasoning. In contrast, human experts first assess problem complexity using domain knowledge before choosing an appropriate solution approach. Inspired by this human problem-solving process, we propose a novel two-component fine-tuning method. In the first component World Knowledge Distillation (WKD), LLMs learn directly from solutions generated using tool's information to internalize domain knowledge. In the second component Tool Usage Adaptation (TUA), we partition problems into easy and hard categories based on the model's direct answering accuracy. While maintaining the same alignment target for easy problems as in WKD, we train the model to intelligently switch to tool usage for more challenging problems. We validate our method on six scientific benchmark datasets, spanning mathematics, climate science and epidemiology. On average, our models demonstrate a 28.18% improvement in answer accuracy and a 13.89% increase in tool usage precision across all datasets, surpassing state-of-the-art models including GPT-4o and Claude-3.5.

Scientific data visualization is pivotal for transforming raw data into comprehensible visual representations, enabling pattern recognition, forecasting, and the presentation of data-driven insights. However, novice users often face difficulties due to the complexity of selecting appropriate tools and mastering visualization techniques. Large Language Models (LLMs) have recently demonstrated potential in assisting code generation, though they struggle with accuracy and require iterative debugging. In this paper, we propose PlotGen, a novel multi-agent framework aimed at automating the creation of precise scientific visualizations. PlotGen orchestrates multiple LLM-based agents, including a Query Planning Agent that breaks down complex user requests into executable steps, a Code Generation Agent that converts pseudocode into executable Python code, and three retrieval feedback agents - a Numeric Feedback Agent, a Lexical Feedback Agent, and a Visual Feedback Agent - that leverage multimodal LLMs to iteratively refine the data accuracy, textual labels, and visual correctness of generated plots via self-reflection. Extensive experiments show that PlotGen outperforms strong baselines, achieving a 4-6 percent improvement on the MatPlotBench dataset, leading to enhanced user trust in LLM-generated visualizations and improved novice productivity due to a reduction in debugging time needed for plot errors.

Evaluating large language models' (LLMs) long-context understanding capabilities remains challenging. We present SCALAR (Scientific Citation-based Live Assessment of Long-context Academic Reasoning), a novel benchmark that leverages academic papers and their citation networks. SCALAR features automatic generation of high-quality ground truth labels without human annotation, controllable difficulty levels, and a dynamic updating mechanism that prevents data contamination. Using ICLR 2025 papers, we evaluate 8 state-of-the-art LLMs, revealing key insights about their capabilities and limitations in processing long scientific documents across different context lengths and reasoning types. Our benchmark provides a reliable and sustainable way to track progress in long-context understanding as LLM capabilities evolve.

Large Language Models (LLMs) generalize well across language tasks, but suffer from hallucinations and uninterpretability, making it difficult to assess their accuracy without ground-truth. Retrieval-Augmented Generation (RAG) models have been proposed to reduce hallucinations and provide provenance for how an answer was generated. Applying such models to the scientific literature may enable large-scale, systematic processing of scientific knowledge. We present PaperQA, a RAG agent for answering questions over the scientific literature. PaperQA is an agent that performs information retrieval across full-text scientific articles, assesses the relevance of sources and passages, and uses RAG to provide answers. Viewing this agent as a question answering model, we find it exceeds performance of existing LLMs and LLM agents on current science QA benchmarks. To push the field closer to how humans perform research on scientific literature, we also introduce LitQA, a more complex benchmark that requires retrieval and synthesis of information from full-text scientific papers across the literature. Finally, we demonstrate PaperQA's matches expert human researchers on LitQA.

Scientific progress depends on researchers' ability to synthesize the growing body of literature. Can large language models (LMs) assist scientists in this task? We introduce OpenScholar, a specialized retrieval-augmented LM that answers scientific queries by identifying relevant passages from 45 million open-access papers and synthesizing citation-backed responses. To evaluate OpenScholar, we develop ScholarQABench, the first large-scale multi-domain benchmark for literature search, comprising 2,967 expert-written queries and 208 long-form answers across computer science, physics, neuroscience, and biomedicine. On ScholarQABench, OpenScholar-8B outperforms GPT-4o by 5% and PaperQA2 by 7% in correctness, despite being a smaller, open model. While GPT4o hallucinates citations 78 to 90% of the time, OpenScholar achieves citation accuracy on par with human experts. OpenScholar's datastore, retriever, and self-feedback inference loop also improves off-the-shelf LMs: for instance, OpenScholar-GPT4o improves GPT-4o's correctness by 12%. In human evaluations, experts preferred OpenScholar-8B and OpenScholar-GPT4o responses over expert-written ones 51% and 70% of the time, respectively, compared to GPT4o's 32%. We open-source all of our code, models, datastore, data and a public demo.

While Large Language Models (LLMs) have demonstrated remarkable capabilities in scientific tasks, existing evaluation frameworks primarily assess their performance using rich contextual inputs, overlooking their ability to generate novel ideas from minimal information. We introduce LiveIdeaBench, a comprehensive benchmark that evaluates LLMs' scientific creativity and divergent thinking capabilities using single-keyword prompts. Drawing from Guilford's creativity theory, our framework employs a dynamic panel of state-of-the-art LLMs to assess generated ideas across four key dimensions: originality, feasibility, fluency, and flexibility. Through extensive experimentation with 20 leading models across 1,180 keywords spanning 18 scientific domains, we reveal that scientific creative ability shows distinct patterns from general intelligence metrics. Notably, our results demonstrate that models like QwQ-32B-preview achieve comparable creative performance to top-tier models like o1-preview, despite significant gaps in their general intelligence scores. These findings highlight the importance of specialized evaluation frameworks for scientific creativity and suggest that the development of creative capabilities in LLMs may follow different trajectories than traditional problem-solving abilities.

With the exponential growth of research facilitated by modern technology and improved accessibility, scientific discoveries have become increasingly fragmented within and across fields. This makes it challenging to assess the significance, novelty, incremental findings, and equivalent ideas between related works, particularly those from different research communities. Large language models (LLMs) have recently demonstrated strong quantitative and qualitative reasoning abilities, and multi-agent LLM debates have shown promise in handling complex reasoning tasks by exploring diverse perspectives and reasoning paths. Inspired by this, we introduce Tree-of-Debate (ToD), a framework which converts scientific papers into LLM personas that debate their respective novelties. To emphasize structured, critical reasoning rather than focusing solely on outcomes, ToD dynamically constructs a debate tree, enabling fine-grained analysis of independent novelty arguments within scholarly articles. Through experiments on scientific literature across various domains, evaluated by expert researchers, we demonstrate that ToD generates informative arguments, effectively contrasts papers, and supports researchers in their literature review.

Pre-trained language models (PLMs) have revolutionized scientific research, yet their application to single-cell analysis remains limited. Text PLMs cannot process single-cell RNA sequencing data, while cell PLMs lack the ability to handle free text, restricting their use in multimodal tasks. Existing efforts to bridge these modalities often suffer from information loss or inadequate single-modal pre-training, leading to suboptimal performances. To address these challenges, we propose Single-Cell MultiModal Generative Pre-trained Transformer (scMMGPT), a unified PLM for joint cell and text modeling. scMMGPT effectively integrates the state-of-the-art cell and text PLMs, facilitating cross-modal knowledge sharing for improved performance. To bridge the text-cell modality gap, scMMGPT leverages dedicated cross-modal projectors, and undergoes extensive pre-training on 27 million cells -- the largest dataset for multimodal cell-text PLMs to date. This large-scale pre-training enables scMMGPT to excel in joint cell-text tasks, achieving an 84\% relative improvement of textual discrepancy for cell description generation, 20.5\% higher accuracy for cell type annotation, and 4\% improvement in k-NN accuracy for text-conditioned pseudo-cell generation, outperforming baselines.

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

The exponential growth of knowledge and the increasing complexity of interdisciplinary research pose significant challenges for researchers, including information overload and difficulties in exploring novel ideas. The advancements in large language models (LLMs), such as GPT-4, have shown great potential in enhancing idea proposals, but how to effectively utilize large models for reasonable idea proposal has not been thoroughly explored. This paper proposes a scientific paper idea proposer (SciPIP). Based on a user-provided research background, SciPIP retrieves helpful papers from a literature database while leveraging the capabilities of LLMs to generate more novel and feasible ideas. To this end, 1) we construct a literature retrieval database, extracting lots of papers' multi-dimension information for fast access. Then, a literature retrieval method based on semantics, entity, and citation co-occurrences is proposed to search relevant literature from multiple aspects based on the user-provided background. 2) After literature retrieval, we introduce dual-path idea proposal strategies, where one path infers solutions from the retrieved literature and the other path generates original ideas through model brainstorming. We then combine the two to achieve a good balance between feasibility and originality. Through extensive experiments on the natural language processing (NLP) field, we demonstrate that SciPIP can retrieve citations similar to those of existing top conference papers and generate many ideas consistent with them. Additionally, we evaluate the originality of other ideas generated by SciPIP using large language models, further validating the effectiveness of our proposed method. The code and the database are released at https://github.com/cheerss/SciPIP.

Scientific innovation relies on detailed workflows, which include critical steps such as analyzing literature, generating ideas, validating these ideas, interpreting results, and inspiring follow-up research. However, scientific publications that document these workflows are extensive and unstructured. This makes it difficult for both human researchers and AI systems to effectively navigate and explore the space of scientific innovation. To address this issue, we introduce MASSW, a comprehensive text dataset on Multi-Aspect Summarization of Scientific Workflows. MASSW includes more than 152,000 peer-reviewed publications from 17 leading computer science conferences spanning the past 50 years. Using Large Language Models (LLMs), we automatically extract five core aspects from these publications -- context, key idea, method, outcome, and projected impact -- which correspond to five key steps in the research workflow. These structured summaries facilitate a variety of downstream tasks and analyses. The quality of the LLM-extracted summaries is validated by comparing them with human annotations. We demonstrate the utility of MASSW through multiple novel machine-learning tasks that can be benchmarked using this new dataset, which make various types of predictions and recommendations along the scientific workflow. MASSW holds significant potential for researchers to create and benchmark new AI methods for optimizing scientific workflows and fostering scientific innovation in the field. Our dataset is openly available at https://github.com/xingjian-zhang/massw.

Learning semantically meaningful representations from scientific documents can facilitate academic literature search and improve performance of recommendation systems. Pre-trained language models have been shown to learn rich textual representations, yet they cannot provide powerful document-level representations for scientific articles. We propose MIReAD, a simple method that learns high-quality representations of scientific papers by fine-tuning transformer model to predict the target journal class based on the abstract. We train MIReAD on more than 500,000 PubMed and arXiv abstracts across over 2,000 journal classes. We show that MIReAD produces representations that can be used for similar papers retrieval, topic categorization and literature search. Our proposed approach outperforms six existing models for representation learning on scientific documents across four evaluation standards.

Recent advances in microscopy have enabled the rapid generation of terabytes of image data in cell biology and biomedical research. Vision-language models (VLMs) offer a promising solution for large-scale biological image analysis, enhancing researchers' efficiency, identifying new image biomarkers, and accelerating hypothesis generation and scientific discovery. However, there is a lack of standardized, diverse, and large-scale vision-language benchmarks to evaluate VLMs' perception and cognition capabilities in biological image understanding. To address this gap, we introduce {\mu}-Bench, an expert-curated benchmark encompassing 22 biomedical tasks across various scientific disciplines (biology, pathology), microscopy modalities (electron, fluorescence, light), scales (subcellular, cellular, tissue), and organisms in both normal and abnormal states. We evaluate state-of-the-art biomedical, pathology, and general VLMs on {\mu}-Bench and find that: i) current models struggle on all categories, even for basic tasks such as distinguishing microscopy modalities; ii) current specialist models fine-tuned on biomedical data often perform worse than generalist models; iii) fine-tuning in specific microscopy domains can cause catastrophic forgetting, eroding prior biomedical knowledge encoded in their base model. iv) weight interpolation between fine-tuned and pre-trained models offers one solution to forgetting and improves general performance across biomedical tasks. We release {\mu}-Bench under a permissive license to accelerate the research and development of microscopy foundation models.

Recent large language models (LLMs) have advanced table understanding capabilities but rely on converting tables into text sequences. While multimodal large language models (MLLMs) enable direct visual processing, they face limitations in handling scientific tables due to fixed input image resolutions and insufficient numerical reasoning capabilities. We present a comprehensive framework for multimodal scientific table understanding and reasoning with dynamic input image resolutions. Our framework consists of three key components: (1) MMSci-Pre, a domain-specific table structure learning dataset of 52K scientific table structure recognition samples, (2) MMSci-Ins, an instruction tuning dataset with 12K samples across three table-based tasks, and (3) MMSci-Eval, a benchmark with 3,114 testing samples specifically designed to evaluate numerical reasoning capabilities. Extensive experiments demonstrate that our domain-specific approach with 52K scientific table images achieves superior performance compared to 150K general-domain tables, highlighting the importance of data quality over quantity. Our proposed table-based MLLMs with dynamic input resolutions show significant improvements in both general table understanding and numerical reasoning capabilities, with strong generalisation to held-out datasets. Our code and data are publicly available at https://github.com/Bernard-Yang/MMSci_Table.

Recent breakthroughs in Large Language Models (LLMs) have revolutionized natural language understanding and generation, igniting a surge of interest in leveraging these technologies in the field of scientific literature analysis. Existing benchmarks, however, inadequately evaluate the proficiency of LLMs in scientific literature analysis, especially in scenarios involving complex comprehension and multimodal data. In response, we introduced SciAssess, a benchmark tailored for the in-depth analysis of scientific literature, crafted to provide a thorough assessment of LLMs' efficacy. SciAssess focuses on evaluating LLMs' abilities in memorization, comprehension, and analysis within the context of scientific literature analysis. It includes representative tasks from diverse scientific fields, such as general chemistry, organic materials, and alloy materials. And rigorous quality control measures ensure its reliability in terms of correctness, anonymization, and copyright compliance. SciAssess evaluates leading LLMs, including GPT-4, GPT-3.5, and Gemini, identifying their strengths and aspects for improvement and supporting the ongoing development of LLM applications in scientific literature analysis. SciAssess and its resources are made available at https://sci-assess.github.io, offering a valuable tool for advancing LLM capabilities in scientific literature analysis.

Evaluations of Large Language Models (LLMs) on knowledge-intensive tasks and factual accuracy often focus on high-resource languages primarily because datasets for low-resource languages (LRLs) are scarce. In this paper, we present Uhura -- a new benchmark that focuses on two tasks in six typologically-diverse African languages, created via human translation of existing English benchmarks. The first dataset, Uhura-ARC-Easy, is composed of multiple-choice science questions. The second, Uhura-TruthfulQA, is a safety benchmark testing the truthfulness of models on topics including health, law, finance, and politics. We highlight the challenges creating benchmarks with highly technical content for LRLs and outline mitigation strategies. Our evaluation reveals a significant performance gap between proprietary models such as GPT-4o and o1-preview, and Claude models, and open-source models like Meta's LLaMA and Google's Gemma. Additionally, all models perform better in English than in African languages. These results indicate that LMs struggle with answering scientific questions and are more prone to generating false claims in low-resource African languages. Our findings underscore the necessity for continuous improvement of multilingual LM capabilities in LRL settings to ensure safe and reliable use in real-world contexts. We open-source the Uhura Benchmark and Uhura Platform to foster further research and development in NLP for LRLs.

Recent neural language models have taken a significant step forward in producing remarkably controllable, fluent, and grammatical text. Although studies have found that AI-generated text is not distinguishable from human-written text for crowd-sourcing workers, there still exist errors in AI-generated text which are even subtler and harder to spot. We primarily focus on the scenario in which scientific AI writing assistant is deeply involved. First, we construct a feature description framework to distinguish between AI-generated text and human-written text from syntax, semantics, and pragmatics based on the human evaluation. Then we utilize the features, i.e., writing style, coherence, consistency, and argument logistics, from the proposed framework to analyze two types of content. Finally, we adopt several publicly available methods to investigate the gap of between AI-generated scientific text and human-written scientific text by AI-generated scientific text detection models. The results suggest that while AI has the potential to generate scientific content that is as accurate as human-written content, there is still a gap in terms of depth and overall quality. The AI-generated scientific content is more likely to contain errors in factual issues. We find that there exists a "writing style" gap between AI-generated scientific text and human-written scientific text. Based on the analysis result, we summarize a series of model-agnostic and distribution-agnostic features for detection tasks in other domains. Findings in this paper contribute to guiding the optimization of AI models to produce high-quality content and addressing related ethical and security concerns.

There is growing interest in systems that generate captions for scientific figures. However, assessing these systems output poses a significant challenge. Human evaluation requires academic expertise and is costly, while automatic evaluation depends on often low-quality author-written captions. This paper investigates using large language models (LLMs) as a cost-effective, reference-free method for evaluating figure captions. We first constructed SCICAP-EVAL, a human evaluation dataset that contains human judgments for 3,600 scientific figure captions, both original and machine-made, for 600 arXiv figures. We then prompted LLMs like GPT-4 and GPT-3 to score (1-6) each caption based on its potential to aid reader understanding, given relevant context such as figure-mentioning paragraphs. Results show that GPT-4, used as a zero-shot evaluator, outperformed all other models and even surpassed assessments made by Computer Science and Informatics undergraduates, achieving a Kendall correlation score of 0.401 with Ph.D. students rankings

Revising scientific papers based on peer feedback is a challenging task that requires not only deep scientific knowledge and reasoning, but also the ability to recognize the implicit requests in high-level feedback and to choose the best of many possible ways to update the manuscript in response. We introduce this task for large language models and release ARIES, a dataset of review comments and their corresponding paper edits, to enable training and evaluating models. We study two versions of the task: comment-edit alignment and edit generation, and evaluate several baselines, including GPT-4. We find that models struggle even to identify the edits that correspond to a comment, especially in cases where the comment is phrased in an indirect way or where the edit addresses the spirit of a comment but not the precise request. When tasked with generating edits, GPT-4 often succeeds in addressing comments on a surface level, but it rigidly follows the wording of the feedback rather than the underlying intent, and includes fewer technical details than human-written edits. We hope that our formalization, dataset, and analysis will form a foundation for future work in this area.

I present Astro-HEP-BERT, a transformer-based language model specifically designed for generating contextualized word embeddings (CWEs) to study the meanings of concepts in astrophysics and high-energy physics. Built on a general pretrained BERT model, Astro-HEP-BERT underwent further training over three epochs using the Astro-HEP Corpus, a dataset I curated from 21.84 million paragraphs extracted from more than 600,000 scholarly articles on arXiv, all belonging to at least one of these two scientific domains. The project demonstrates both the effectiveness and feasibility of adapting a bidirectional transformer for applications in the history, philosophy, and sociology of science (HPSS). The entire training process was conducted using freely available code, pretrained weights, and text inputs, completed on a single MacBook Pro Laptop (M2/96GB). Preliminary evaluations indicate that Astro-HEP-BERT's CWEs perform comparably to domain-adapted BERT models trained from scratch on larger datasets for domain-specific word sense disambiguation and induction and related semantic change analyses. This suggests that retraining general language models for specific scientific domains can be a cost-effective and efficient strategy for HPSS researchers, enabling high performance without the need for extensive training from scratch.

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

Literature-Based Discovery (LBD) aims to discover new scientific knowledge by mining papers and generating hypotheses. Standard LBD is limited to predicting pairwise relations between discrete concepts (e.g., drug-disease links), and ignores critical contexts like experimental settings (e.g., a specific patient population where a drug is evaluated) and background motivations (e.g., to find drugs without specific side effects). We address these limitations with a novel formulation of contextualized-LBD (C-LBD): generating scientific hypotheses in natural language, while grounding them in a context that controls the hypothesis search space. We present a modeling framework using retrieval of ``inspirations'' from past scientific papers. Our evaluations reveal that GPT-4 tends to generate ideas with overall low technical depth and novelty, while our inspiration prompting approaches partially mitigate this issue. Our work represents a first step toward building language models that generate new ideas derived from scientific literature.

Scientific literature understanding is crucial for extracting targeted information and garnering insights, thereby significantly advancing scientific discovery. Despite the remarkable success of Large Language Models (LLMs), they face challenges in scientific literature understanding, primarily due to (1) a lack of scientific knowledge and (2) unfamiliarity with specialized scientific tasks. To develop an LLM specialized in scientific literature understanding, we propose a hybrid strategy that integrates continual pre-training (CPT) and supervised fine-tuning (SFT), to simultaneously infuse scientific domain knowledge and enhance instruction-following capabilities for domain-specific tasks.cIn this process, we identify two key challenges: (1) constructing high-quality CPT corpora, and (2) generating diverse SFT instructions. We address these challenges through a meticulous pipeline, including PDF text extraction, parsing content error correction, quality filtering, and synthetic instruction creation. Applying this strategy, we present a suite of LLMs: SciLitLLM, specialized in scientific literature understanding. These models demonstrate promising performance on scientific literature understanding benchmarks. Our contributions are threefold: (1) We present an effective framework that integrates CPT and SFT to adapt LLMs to scientific literature understanding, which can also be easily adapted to other domains. (2) We propose an LLM-based synthesis method to generate diverse and high-quality scientific instructions, resulting in a new instruction set -- SciLitIns -- for supervised fine-tuning in less-represented scientific domains. (3) SciLitLLM achieves promising performance improvements on scientific literature understanding benchmarks.

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

Generating accurate and concise textual summaries from multimodal documents is challenging, especially when dealing with visually complex content like scientific posters. We introduce PosterSum, a novel benchmark to advance the development of vision-language models that can understand and summarize scientific posters into research paper abstracts. Our dataset contains 16,305 conference posters paired with their corresponding abstracts as summaries. Each poster is provided in image format and presents diverse visual understanding challenges, such as complex layouts, dense text regions, tables, and figures. We benchmark state-of-the-art Multimodal Large Language Models (MLLMs) on PosterSum and demonstrate that they struggle to accurately interpret and summarize scientific posters. We propose Segment & Summarize, a hierarchical method that outperforms current MLLMs on automated metrics, achieving a 3.14% gain in ROUGE-L. This will serve as a starting point for future research on poster summarization.

Recent advancements have seen Large Language Models (LLMs) and Large Multimodal Models (LMMs) surpassing general human capabilities in various tasks, approaching the proficiency level of human experts across multiple domains. With traditional benchmarks becoming less challenging for these models, new rigorous challenges are essential to gauge their advanced abilities. In this work, we present OlympiadBench, an Olympiad-level bilingual multimodal scientific benchmark, featuring 8,476 problems from Olympiad-level mathematics and physics competitions, including the Chinese college entrance exam. Each problem is detailed with expert-level annotations for step-by-step reasoning. Evaluating top-tier models on OlympiadBench, we implement a comprehensive assessment methodology to accurately evaluate model responses. Notably, the best-performing model, GPT-4V, attains an average score of 17.97% on OlympiadBench, with a mere 10.74% in physics, highlighting the benchmark rigor and the intricacy of physical reasoning. Our analysis orienting GPT-4V points out prevalent issues with hallucinations, knowledge omissions, and logical fallacies. We hope that our challenging benchmark can serve as a valuable resource for helping future AGI research endeavors. The data and evaluation code are available at https://github.com/OpenBMB/OlympiadBench

The development of robust safety benchmarks for large language models requires open, reproducible datasets that can measure both appropriate refusal of harmful content and potential over-restriction of legitimate scientific discourse. We present an open-source dataset and testing framework for evaluating LLM safety mechanisms across mainly controlled substance queries, analyzing four major models' responses to systematically varied prompts. Our results reveal distinct safety profiles: Claude-3.5-sonnet demonstrated the most conservative approach with 73% refusals and 27% allowances, while Mistral attempted to answer 100% of queries. GPT-3.5-turbo showed moderate restriction with 10% refusals and 90% allowances, and Grok-2 registered 20% refusals and 80% allowances. Testing prompt variation strategies revealed decreasing response consistency, from 85% with single prompts to 65% with five variations. This publicly available benchmark enables systematic evaluation of the critical balance between necessary safety restrictions and potential over-censorship of legitimate scientific inquiry, while providing a foundation for measuring progress in AI safety implementation. Chain-of-thought analysis reveals potential vulnerabilities in safety mechanisms, highlighting the complexity of implementing robust safeguards without unduly restricting desirable and valid scientific discourse.

Laboratory accidents pose significant risks to human life and property, underscoring the importance of robust safety protocols. Despite advancements in safety training, laboratory personnel may still unknowingly engage in unsafe practices. With the increasing reliance on large language models (LLMs) for guidance in various fields, including laboratory settings, there is a growing concern about their reliability in critical safety-related decision-making. Unlike trained human researchers, LLMs lack formal lab safety education, raising questions about their ability to provide safe and accurate guidance. Existing research on LLM trustworthiness primarily focuses on issues such as ethical compliance, truthfulness, and fairness but fails to fully cover safety-critical real-world applications, like lab safety. To address this gap, we propose the Laboratory Safety Benchmark (LabSafety Bench), a comprehensive evaluation framework based on a new taxonomy aligned with Occupational Safety and Health Administration (OSHA) protocols. This benchmark includes 765 multiple-choice questions verified by human experts, assessing LLMs and vision language models (VLMs) performance in lab safety contexts. Our evaluations demonstrate that while GPT-4o outperforms human participants, it is still prone to critical errors, highlighting the risks of relying on LLMs in safety-critical environments. Our findings emphasize the need for specialized benchmarks to accurately assess the trustworthiness of LLMs in real-world safety applications.

The rapid growth of scientific literature imposes significant challenges for researchers endeavoring to stay updated with the latest advancements in their fields and delve into new areas. We introduce OpenResearcher, an innovative platform that leverages Artificial Intelligence (AI) techniques to accelerate the research process by answering diverse questions from researchers. OpenResearcher is built based on Retrieval-Augmented Generation (RAG) to integrate Large Language Models (LLMs) with up-to-date, domain-specific knowledge. Moreover, we develop various tools for OpenResearcher to understand researchers' queries, search from the scientific literature, filter retrieved information, provide accurate and comprehensive answers, and self-refine these answers. OpenResearcher can flexibly use these tools to balance efficiency and effectiveness. As a result, OpenResearcher enables researchers to save time and increase their potential to discover new insights and drive scientific breakthroughs. Demo, video, and code are available at: https://github.com/GAIR-NLP/OpenResearcher.

Transformer-based pretrained language models (LMs) are ubiquitous across natural language understanding, but cannot be applied to long sequences such as stories, scientific articles and long documents, due to their quadratic complexity. While a myriad of efficient transformer variants have been proposed, they are typically based on custom implementations that require expensive pretraining from scratch. In this work, we propose SLED: SLiding-Encoder and Decoder, a simple approach for processing long sequences that re-uses and leverages battle-tested short-text pretrained LMs. Specifically, we partition the input into overlapping chunks, encode each with a short-text LM encoder and use the pretrained decoder to fuse information across chunks (fusion-in-decoder). We illustrate through controlled experiments that SLED offers a viable strategy for long text understanding and evaluate our approach on SCROLLS, a benchmark with seven datasets across a wide range of language understanding tasks. We find that SLED is competitive with specialized models that are up to 50x larger and require a dedicated and expensive pretraining step.

The proliferation of open-source scientific software for science and research presents opportunities and challenges. In this paper, we introduce the SciCat dataset -- a comprehensive collection of Free-Libre Open Source Software (FLOSS) projects, designed to address the need for a curated repository of scientific and research software. This collection is crucial for understanding the creation of scientific software and aiding in its development. To ensure extensive coverage, our approach involves selecting projects from a pool of 131 million deforked repositories from the World of Code data source. Subsequently, we analyze README.md files using OpenAI's advanced language models. Our classification focuses on software designed for scientific purposes, research-related projects, and research support software. The SciCat dataset aims to become an invaluable tool for researching science-related software, shedding light on emerging trends, prevalent practices, and challenges in the field of scientific software development. Furthermore, it includes data that can be linked to the World of Code, GitHub, and other platforms, providing a solid foundation for conducting comparative studies between scientific and non-scientific software.

Paywalls, licenses and copyright rules often restrict the broad dissemination and reuse of scientific knowledge. We take the position that it is both legally and technically feasible to extract the scientific knowledge in scholarly texts. Current methods, like text embeddings, fail to reliably preserve factual content, and simple paraphrasing may not be legally sound. We urge the community to adopt a new idea: convert scholarly documents into Knowledge Units using LLMs. These units use structured data capturing entities, attributes and relationships without stylistic content. We provide evidence that Knowledge Units: (1) form a legally defensible framework for sharing knowledge from copyrighted research texts, based on legal analyses of German copyright law and U.S. Fair Use doctrine, and (2) preserve most (~95%) factual knowledge from original text, measured by MCQ performance on facts from the original copyrighted text across four research domains. Freeing scientific knowledge from copyright promises transformative benefits for scientific research and education by allowing language models to reuse important facts from copyrighted text. To support this, we share open-source tools for converting research documents into Knowledge Units. Overall, our work posits the feasibility of democratizing access to scientific knowledge while respecting copyright.

Seeking answers to questions within long scientific research articles is a crucial area of study that aids readers in quickly addressing their inquiries. However, existing question-answering (QA) datasets based on scientific papers are limited in scale and focus solely on textual content. To address this limitation, we introduce SPIQA (Scientific Paper Image Question Answering), the first large-scale QA dataset specifically designed to interpret complex figures and tables within the context of scientific research articles across various domains of computer science. Leveraging the breadth of expertise and ability of multimodal large language models (MLLMs) to understand figures, we employ automatic and manual curation to create the dataset. We craft an information-seeking task involving multiple images that cover a wide variety of plots, charts, tables, schematic diagrams, and result visualizations. SPIQA comprises 270K questions divided into training, validation, and three different evaluation splits. Through extensive experiments with 12 prominent foundational models, we evaluate the ability of current multimodal systems to comprehend the nuanced aspects of research articles. Additionally, we propose a Chain-of-Thought (CoT) evaluation strategy with in-context retrieval that allows fine-grained, step-by-step assessment and improves model performance. We further explore the upper bounds of performance enhancement with additional textual information, highlighting its promising potential for future research and the dataset's impact on revolutionizing how we interact with scientific literature.

Social science NLP tasks, such as emotion or humor detection, are required to capture the semantics along with the implicit pragmatics from text, often with limited amounts of training data. Instruction tuning has been shown to improve the many capabilities of large language models (LLMs) such as commonsense reasoning, reading comprehension, and computer programming. However, little is known about the effectiveness of instruction tuning on the social domain where implicit pragmatic cues are often needed to be captured. We explore the use of instruction tuning for social science NLP tasks and introduce Socialite-Llama -- an open-source, instruction-tuned Llama. On a suite of 20 social science tasks, Socialite-Llama improves upon the performance of Llama as well as matches or improves upon the performance of a state-of-the-art, multi-task finetuned model on a majority of them. Further, Socialite-Llama also leads to improvement on 5 out of 6 related social tasks as compared to Llama, suggesting instruction tuning can lead to generalized social understanding. All resources including our code, model and dataset can be found through bit.ly/socialitellama.

Rapid progress in the capabilities of machine learning approaches in natural language processing has culminated in the rise of large language models over the last two years. Recent works have shown unprecedented adoption of these for academic writing, especially in some fields, but their pervasiveness in astronomy has not been studied sufficiently. To remedy this, we extract words that ChatGPT uses more often than humans when generating academic text and search a total of 1 million articles for them. This way, we assess the frequency of word occurrence in published works in astronomy tracked by the NASA Astrophysics Data System since 2000. We then perform a statistical analysis of the occurrences. We identify a list of words favoured by ChatGPT and find a statistically significant increase for these words against a control group in 2024, which matches the trend in other disciplines. These results suggest a widespread adoption of these models in the writing of astronomy papers. We encourage organisations, publishers, and researchers to work together to identify ethical and pragmatic guidelines to maximise the benefits of these systems while maintaining scientific rigour.

Scientific discovery is a complex cognitive process that has driven human knowledge and technological progress for centuries. While artificial intelligence (AI) has made significant advances in automating aspects of scientific reasoning, simulation, and experimentation, we still lack integrated AI systems capable of performing autonomous long-term scientific research and discovery. This paper examines the current state of AI for scientific discovery, highlighting recent progress in large language models and other AI techniques applied to scientific tasks. We then outline key challenges and promising research directions toward developing more comprehensive AI systems for scientific discovery, including the need for science-focused AI agents, improved benchmarks and evaluation metrics, multimodal scientific representations, and unified frameworks combining reasoning, theorem proving, and data-driven modeling. Addressing these challenges could lead to transformative AI tools to accelerate progress across disciplines towards scientific discovery.

Multi-modal information retrieval (MMIR) is a rapidly evolving field, where significant progress, particularly in image-text pairing, has been made through advanced representation learning and cross-modality alignment research. However, current benchmarks for evaluating MMIR performance in image-text pairing within the scientific domain show a notable gap, where chart and table images described in scholarly language usually do not play a significant role. To bridge this gap, we develop a specialised scientific MMIR (SciMMIR) benchmark by leveraging open-access paper collections to extract data relevant to the scientific domain. This benchmark comprises 530K meticulously curated image-text pairs, extracted from figures and tables with detailed captions in scientific documents. We further annotate the image-text pairs with two-level subset-subcategory hierarchy annotations to facilitate a more comprehensive evaluation of the baselines. We conducted zero-shot and fine-tuning evaluations on prominent multi-modal image-captioning and visual language models, such as CLIP and BLIP. Our analysis offers critical insights for MMIR in the scientific domain, including the impact of pre-training and fine-tuning settings and the influence of the visual and textual encoders. All our data and checkpoints are publicly available at https://github.com/Wusiwei0410/SciMMIR.

This study explores strategies for efficiently classifying scientific full texts using both small, BERT-based models and local large language models like Llama-3.1 8B. We focus on developing methods for selecting subsets of input sentences to reduce input size while simultaneously enhancing classification performance. To this end, we compile a novel dataset consisting of full-text scientific papers from the field of invasion biology, specifically addressing the impacts of invasive species. These papers are aligned with publicly available impact assessments created by researchers for the International Union for Conservation of Nature (IUCN). Through extensive experimentation, we demonstrate that various sources like human evidence annotations, LLM-generated annotations or explainability scores can be used to train sentence selection models that improve the performance of both encoder- and decoder-based language models while optimizing efficiency through the reduction in input length, leading to improved results even if compared to models like ModernBERT that are able to handle the complete text as input. Additionally, we find that repeated sampling of shorter inputs proves to be a very effective strategy that, at a slightly increased cost, can further improve classification performance.

This paper describes the KnowledgeHub tool, a scientific literature Information Extraction (IE) and Question Answering (QA) pipeline. This is achieved by supporting the ingestion of PDF documents that are converted to text and structured representations. An ontology can then be constructed where a user defines the types of entities and relationships they want to capture. A browser-based annotation tool enables annotating the contents of the PDF documents according to the ontology. Named Entity Recognition (NER) and Relation Classification (RC) models can be trained on the resulting annotations and can be used to annotate the unannotated portion of the documents. A knowledge graph is constructed from these entity and relation triples which can be queried to obtain insights from the data. Furthermore, we integrate a suite of Large Language Models (LLMs) that can be used for QA and summarisation that is grounded in the included documents via a retrieval component. KnowledgeHub is a unique tool that supports annotation, IE and QA, which gives the user full insight into the knowledge discovery pipeline.

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

The rapid advancement of scientific progress requires innovative tools that can accelerate discovery. While recent AI methods, particularly large language models (LLMs), have shown promise in tasks such as hypothesis generation and experimental design, they fall short in replicating the collaborative nature of real-world scientific practices, where diverse teams of experts work together to tackle complex problems. To address the limitation, we propose an LLM-based multi-agent system, i.e., Virtual Scientists (VirSci), designed to mimic the teamwork inherent in scientific research. VirSci organizes a team of agents to collaboratively generate, evaluate, and refine research ideas. Through comprehensive experiments, we demonstrate that this multi-agent approach outperforms the state-of-the-art method in producing novel and impactful scientific ideas, showing potential in aligning with key insights in the Science of Science field. Our findings suggest that integrating collaborative agents can lead to more innovative scientific outputs, offering a robust system for autonomous scientific discovery.

Recently, there has been a significant upsurge of interest in leveraging large language models (LLMs) to assist scientific discovery. However, most LLMs only focus on general science, while they lack domain-specific knowledge, such as chemical molecules and amino acid sequences. To bridge these gaps, we introduce SciDFM, a mixture-of-experts LLM, which is trained from scratch and is able to conduct college-level scientific reasoning and understand molecules and amino acid sequences. We collect a large-scale training corpus containing numerous scientific papers and books from different disciplines as well as data from domain-specific databases. We further fine-tune the pre-trained model on lots of instruction data to improve performances on downstream benchmarks. From experiment results, we show that SciDFM achieves strong performance on general scientific benchmarks such as SciEval and SciQ, and it reaches a SOTA performance on domain-specific benchmarks among models of similar size. We further analyze the expert layers and show that the results of expert selection vary with data from different disciplines. To benefit the broader research community, we open-source SciDFM at https://huggingface.co/OpenDFM/SciDFM-MoE-A5.6B-v1.0.

Extracting key information from scientific papers has the potential to help researchers work more efficiently and accelerate the pace of scientific progress. Over the last few years, research on Scientific Information Extraction (SciIE) witnessed the release of several new systems and benchmarks. However, existing paper-focused datasets mostly focus only on specific parts of a manuscript (e.g., abstracts) and are single-modality (i.e., text- or table-only), due to complex processing and expensive annotations. Moreover, core information can be present in either text or tables or across both. To close this gap in data availability and enable cross-modality IE, while alleviating labeling costs, we propose a semi-supervised pipeline for annotating entities in text, as well as entities and relations in tables, in an iterative procedure. Based on this pipeline, we release novel resources for the scientific community, including a high-quality benchmark, a large-scale corpus, and a semi-supervised annotation pipeline. We further report the performance of state-of-the-art IE models on the proposed benchmark dataset, as a baseline. Lastly, we explore the potential capability of large language models such as ChatGPT for the current task. Our new dataset, results, and analysis validate the effectiveness and efficiency of our semi-supervised pipeline, and we discuss its remaining limitations.

One of the grand challenges of artificial general intelligence is developing agents capable of conducting scientific research and discovering new knowledge. While frontier models have already been used as aids to human scientists, e.g. for brainstorming ideas, writing code, or prediction tasks, they still conduct only a small part of the scientific process. This paper presents the first comprehensive framework for fully automatic scientific discovery, enabling frontier large language models to perform research independently and communicate their findings. We introduce The AI Scientist, which generates novel research ideas, writes code, executes experiments, visualizes results, describes its findings by writing a full scientific paper, and then runs a simulated review process for evaluation. In principle, this process can be repeated to iteratively develop ideas in an open-ended fashion, acting like the human scientific community. We demonstrate its versatility by applying it to three distinct subfields of machine learning: diffusion modeling, transformer-based language modeling, and learning dynamics. Each idea is implemented and developed into a full paper at a cost of less than $15 per paper. To evaluate the generated papers, we design and validate an automated reviewer, which we show achieves near-human performance in evaluating paper scores. The AI Scientist can produce papers that exceed the acceptance threshold at a top machine learning conference as judged by our automated reviewer. This approach signifies the beginning of a new era in scientific discovery in machine learning: bringing the transformative benefits of AI agents to the entire research process of AI itself, and taking us closer to a world where endless affordable creativity and innovation can be unleashed on the world's most challenging problems. Our code is open-sourced at https://github.com/SakanaAI/AI-Scientist

Prompt-based fine-tuning has become an essential method for eliciting information encoded in pre-trained language models for a variety of tasks, including text classification. For multi-class classification tasks, prompt-based fine-tuning under low-resource scenarios has resulted in performance levels comparable to those of fully fine-tuning methods. Previous studies have used crafted prompt templates and verbalizers, mapping from the label terms space to the class space, to solve the classification problem as a masked language modeling task. However, cross-domain and fine-grained prompt-based fine-tuning with an automatically enriched verbalizer remains unexplored, mainly due to the difficulty and costs of manually selecting domain label terms for the verbalizer, which requires humans with domain expertise. To address this challenge, we introduce SciPrompt, a framework designed to automatically retrieve scientific topic-related terms for low-resource text classification tasks. To this end, we select semantically correlated and domain-specific label terms within the context of scientific literature for verbalizer augmentation. Furthermore, we propose a new verbalization strategy that uses correlation scores as additional weights to enhance the prediction performance of the language model during model tuning. Our method outperforms state-of-the-art, prompt-based fine-tuning methods on scientific text classification tasks under few and zero-shot settings, especially in classifying fine-grained and emerging scientific topics.

Deep learning in computational biochemistry has traditionally focused on molecular graphs neural representations; however, recent advances in language models highlight how much scientific knowledge is encoded in text. To bridge these two modalities, we investigate how molecular property information can be transferred from natural language to graph representations. We study property prediction performance gains after using contrastive learning to align neural graph representations with representations of textual descriptions of their characteristics. We implement neural relevance scoring strategies to improve text retrieval, introduce a novel chemically-valid molecular graph augmentation strategy inspired by organic reactions, and demonstrate improved performance on downstream MoleculeNet property classification tasks. We achieve a +4.26% AUROC gain versus models pre-trained on the graph modality alone, and a +1.54% gain compared to recently proposed molecular graph/text contrastively trained MoMu model (Su et al. 2022).

A key challenge in artificial intelligence is the creation of systems capable of autonomously advancing scientific understanding by exploring novel domains, identifying complex patterns, and uncovering previously unseen connections in vast scientific data. In this work, we present SciAgents, an approach that leverages three core concepts: (1) the use of large-scale ontological knowledge graphs to organize and interconnect diverse scientific concepts, (2) a suite of large language models (LLMs) and data retrieval tools, and (3) multi-agent systems with in-situ learning capabilities. Applied to biologically inspired materials, SciAgents reveals hidden interdisciplinary relationships that were previously considered unrelated, achieving a scale, precision, and exploratory power that surpasses traditional human-driven research methods. The framework autonomously generates and refines research hypotheses, elucidating underlying mechanisms, design principles, and unexpected material properties. By integrating these capabilities in a modular fashion, the intelligent system yields material discoveries, critique and improve existing hypotheses, retrieve up-to-date data about existing research, and highlights their strengths and limitations. Our case studies demonstrate scalable capabilities to combine generative AI, ontological representations, and multi-agent modeling, harnessing a `swarm of intelligence' similar to biological systems. This provides new avenues for materials discovery and accelerates the development of advanced materials by unlocking Nature's design principles.

The paper introduces SceMQA, a novel benchmark for scientific multimodal question answering at the college entrance level. It addresses a critical educational phase often overlooked in existing benchmarks, spanning high school to pre-college levels. SceMQA focuses on core science subjects including Mathematics, Physics, Chemistry, and Biology. It features a blend of multiple-choice and free-response formats, ensuring a comprehensive evaluation of AI models' abilities. Additionally, our benchmark provides specific knowledge points for each problem and detailed explanations for each answer. SceMQA also uniquely presents problems with identical contexts but varied questions to facilitate a more thorough and accurate assessment of reasoning capabilities. In the experiment, we evaluate both open-source and close-source state-of-the-art Multimodal Large Language Models (MLLMs), across various experimental settings. The results show that further research and development are needed in developing more capable MLLM, as highlighted by only 50% to 60% accuracy achieved by the strongest models. Our benchmark and analysis will be available at https://scemqa.github.io/

In this paper, we present the current progress of the project Verif.ai, an open-source scientific generative question-answering system with referenced and verified answers. The components of the system are (1) an information retrieval system combining semantic and lexical search techniques over scientific papers (PubMed), (2) a fine-tuned generative model (Mistral 7B) taking top answers and generating answers with references to the papers from which the claim was derived, and (3) a verification engine that cross-checks the generated claim and the abstract or paper from which the claim was derived, verifying whether there may have been any hallucinations in generating the claim. We are reinforcing the generative model by providing the abstract in context, but in addition, an independent set of methods and models are verifying the answer and checking for hallucinations. Therefore, we believe that by using our method, we can make scientists more productive, while building trust in the use of generative language models in scientific environments, where hallucinations and misinformation cannot be tolerated.

In the upcoming decade, deep learning may revolutionize the natural sciences, enhancing our capacity to model and predict natural occurrences. This could herald a new era of scientific exploration, bringing significant advancements across sectors from drug development to renewable energy. To answer this call, we present DeepSpeed4Science initiative (deepspeed4science.ai) which aims to build unique capabilities through AI system technology innovations to help domain experts to unlock today's biggest science mysteries. By leveraging DeepSpeed's current technology pillars (training, inference and compression) as base technology enablers, DeepSpeed4Science will create a new set of AI system technologies tailored for accelerating scientific discoveries by addressing their unique complexity beyond the common technical approaches used for accelerating generic large language models (LLMs). In this paper, we showcase the early progress we made with DeepSpeed4Science in addressing two of the critical system challenges in structural biology research.

Scientific figure captioning is a complex task that requires generating contextually appropriate descriptions of visual content. However, existing methods often fall short by utilizing incomplete information, treating the task solely as either an image-to-text or text summarization problem. This limitation hinders the generation of high-quality captions that fully capture the necessary details. Moreover, existing data sourced from arXiv papers contain low-quality captions, posing significant challenges for training large language models (LLMs). In this paper, we introduce a framework called Multi-LLM Collaborative Figure Caption Generation (MLBCAP) to address these challenges by leveraging specialized LLMs for distinct sub-tasks. Our approach unfolds in three key modules: (Quality Assessment) We utilize multimodal LLMs to assess the quality of training data, enabling the filtration of low-quality captions. (Diverse Caption Generation) We then employ a strategy of fine-tuning/prompting multiple LLMs on the captioning task to generate candidate captions. (Judgment) Lastly, we prompt a prominent LLM to select the highest quality caption from the candidates, followed by refining any remaining inaccuracies. Human evaluations demonstrate that informative captions produced by our approach rank better than human-written captions, highlighting its effectiveness. Our code is available at https://github.com/teamreboott/MLBCAP

Extensive efforts in the past have been directed toward the development of summarization datasets. However, a predominant number of these resources have been (semi)-automatically generated, typically through web data crawling, resulting in subpar resources for training and evaluating summarization systems, a quality compromise that is arguably due to the substantial costs associated with generating ground-truth summaries, particularly for diverse languages and specialized domains. To address this issue, we present ACLSum, a novel summarization dataset carefully crafted and evaluated by domain experts. In contrast to previous datasets, ACLSum facilitates multi-aspect summarization of scientific papers, covering challenges, approaches, and outcomes in depth. Through extensive experiments, we evaluate the quality of our resource and the performance of models based on pretrained language models and state-of-the-art large language models (LLMs). Additionally, we explore the effectiveness of extractive versus abstractive summarization within the scholarly domain on the basis of automatically discovered aspects. Our results corroborate previous findings in the general domain and indicate the general superiority of end-to-end aspect-based summarization. Our data is released at https://github.com/sobamchan/aclsum.

Large Language Models (LLMs) have substantially driven scientific progress in various domains, and many papers have demonstrated their ability to tackle complex problems with creative solutions. Our paper introduces a new foundation model, nach0, capable of solving various chemical and biological tasks: biomedical question answering, named entity recognition, molecular generation, molecular synthesis, attributes prediction, and others. nach0 is a multi-domain and multi-task encoder-decoder LLM pre-trained on unlabeled text from scientific literature, patents, and molecule strings to incorporate a range of chemical and linguistic knowledge. We employed instruction tuning, where specific task-related instructions are utilized to fine-tune nach0 for the final set of tasks. To train nach0 effectively, we leverage the NeMo framework, enabling efficient parallel optimization of both base and large model versions. Extensive experiments demonstrate that our model outperforms state-of-the-art baselines on single-domain and cross-domain tasks. Furthermore, it can generate high-quality outputs in molecular and textual formats, showcasing its effectiveness in multi-domain setups.

Large Language Models (LLMs) have demonstrated remarkable potential in scientific domains, yet a fundamental question remains unanswered: Can we simulate human research communities with LLMs? Addressing this question can deepen our understanding of the processes behind idea brainstorming and inspire the automatic discovery of novel scientific insights. In this work, we propose ResearchTown, a multi-agent framework for research community simulation. Within this framework, the human research community is simplified and modeled as an agent-data graph, where researchers and papers are represented as agent-type and data-type nodes, respectively, and connected based on their collaboration relationships. We also introduce TextGNN, a text-based inference framework that models various research activities (e.g., paper reading, paper writing, and review writing) as special forms of a unified message-passing process on the agent-data graph. To evaluate the quality of the research simulation, we present ResearchBench, a benchmark that uses a node-masking prediction task for scalable and objective assessment based on similarity. Our experiments reveal three key findings: (1) ResearchTown can provide a realistic simulation of collaborative research activities, including paper writing and review writing; (2) ResearchTown can maintain robust simulation with multiple researchers and diverse papers; (3) ResearchTown can generate interdisciplinary research ideas that potentially inspire novel research directions.

Large Language Models (LLMs) are increasingly utilized in scientific research assessment, particularly in automated paper review. However, existing LLM-based review systems face significant challenges, including limited domain expertise, hallucinated reasoning, and a lack of structured evaluation. To address these limitations, we introduce DeepReview, a multi-stage framework designed to emulate expert reviewers by incorporating structured analysis, literature retrieval, and evidence-based argumentation. Using DeepReview-13K, a curated dataset with structured annotations, we train DeepReviewer-14B, which outperforms CycleReviewer-70B with fewer tokens. In its best mode, DeepReviewer-14B achieves win rates of 88.21\% and 80.20\% against GPT-o1 and DeepSeek-R1 in evaluations. Our work sets a new benchmark for LLM-based paper review, with all resources publicly available. The code, model, dataset and demo have be released in http://ai-researcher.net.

Multimodal Large Language Models (MLLMs) have seen growing adoption across various scientific disciplines. These advancements encourage the investigation of molecule-text modeling within synthetic chemistry, a field dedicated to designing and conducting chemical reactions to synthesize new compounds with desired properties and applications. Current approaches, however, often neglect the critical role of multiple molecule graph interaction in understanding chemical reactions, leading to suboptimal performance in synthetic chemistry tasks. This study introduces PRESTO(Progressive Pretraining Enhances Synthetic Chemistry Outcomes), a new framework that bridges the molecule-text modality gap by integrating a comprehensive benchmark of pretraining strategies and dataset configurations. It progressively improves multimodal LLMs through cross-modal alignment and multi-graph understanding. Our extensive experiments demonstrate that PRESTO offers competitive results in downstream synthetic chemistry tasks. The code can be found at https://github.com/IDEA-XL/PRESTO.

The scientific scale-up of large language models (LLMs) necessitates a comprehensive understanding of their scaling properties. However, the existing literature on the scaling properties only yields an incomplete answer: optimization loss decreases predictably as the model size increases, in line with established scaling law; yet no scaling law for task has been established and the task performances are far from predictable during scaling. Task performances typically show minor gains on small models until they improve dramatically once models exceed a size threshold, exemplifying the ``emergent abilities''. In this study, we discover that small models, although they exhibit minor performance, demonstrate critical and consistent task performance improvements that are not captured by conventional evaluation strategies due to insufficient measurement resolution. To measure such improvements, we introduce PassUntil, an evaluation strategy through massive sampling in the decoding phase. We conduct quantitative investigations into the scaling law of task performance. Firstly, a strict task scaling law is identified, enhancing the predictability of task performances. Remarkably, we are able to predict the performance of the 2.4B model on code generation with merely 0.05\% deviation before training starts. Secondly, underpinned by PassUntil, we observe concrete evidence of emergent abilities and ascertain that they are not in conflict with the continuity of performance improvement. Their semblance to break-through is that their scaling curve cannot be fitted by standard scaling law function. We then introduce a mathematical definition for the emergent abilities. Through the definition, we refute a prevalent ``multi-step reasoning hypothesis'' regarding the genesis of emergent abilities and propose a new hypothesis with a satisfying fit to the observed scaling curve.

Recent advancements in large language models (LLMs) have sparked optimism about their potential to accelerate scientific discovery, with a growing number of works proposing research agents that autonomously generate and validate new ideas. Despite this, no evaluations have shown that LLM systems can take the very first step of producing novel, expert-level ideas, let alone perform the entire research process. We address this by establishing an experimental design that evaluates research idea generation while controlling for confounders and performs the first head-to-head comparison between expert NLP researchers and an LLM ideation agent. By recruiting over 100 NLP researchers to write novel ideas and blind reviews of both LLM and human ideas, we obtain the first statistically significant conclusion on current LLM capabilities for research ideation: we find LLM-generated ideas are judged as more novel (p < 0.05) than human expert ideas while being judged slightly weaker on feasibility. Studying our agent baselines closely, we identify open problems in building and evaluating research agents, including failures of LLM self-evaluation and their lack of diversity in generation. Finally, we acknowledge that human judgements of novelty can be difficult, even by experts, and propose an end-to-end study design which recruits researchers to execute these ideas into full projects, enabling us to study whether these novelty and feasibility judgements result in meaningful differences in research outcome.

As multi-modal large language models (MLLMs) frequently exhibit errors when solving scientific problems, evaluating the validity of their reasoning processes is critical for ensuring reliability and uncovering fine-grained model weaknesses. Since human evaluation is laborious and costly, prompting MLLMs as automated process judges has become a common practice. However, the reliability of these model-based judges remains uncertain. To address this, we introduce ProJudgeBench, the first comprehensive benchmark specifically designed for evaluating abilities of MLLM-based process judges. ProJudgeBench comprises 2,400 test cases and 50,118 step-level labels, spanning four scientific disciplines with diverse difficulty levels and multi-modal content. In ProJudgeBench, each step is meticulously annotated by human experts for correctness, error type, and explanation, enabling a systematic evaluation of judges' capabilities to detect, classify and diagnose errors. Evaluation on ProJudgeBench reveals a significant performance gap between open-source and proprietary models. To bridge this gap, we further propose ProJudge-173k, a large-scale instruction-tuning dataset, and a Dynamic Dual-Phase fine-tuning strategy that encourages models to explicitly reason through problem-solving before assessing solutions. Both contributions significantly enhance the process evaluation capabilities of open-source models. All the resources will be released to foster future research of reliable multi-modal process evaluation.

Recent breakthroughs in large language models (LLMs) exemplified by the impressive mathematical and scientific reasoning capabilities of the o1 model have spotlighted the critical importance of high-quality training data in advancing LLM performance across STEM disciplines. While the mathematics community has benefited from a growing body of curated datasets, the scientific domain at the higher education level has long suffered from a scarcity of comparable resources. To address this gap, we present SCP-116K, a new large-scale dataset of 116,756 high-quality problem-solution pairs, automatically extracted from heterogeneous sources using a streamlined and highly generalizable pipeline. Our approach involves stringent filtering to ensure the scientific rigor and educational level of the extracted materials, while maintaining adaptability for future expansions or domain transfers. By openly releasing both the dataset and the extraction pipeline, we seek to foster research on scientific reasoning, enable comprehensive performance evaluations of new LLMs, and lower the barrier to replicating the successes of advanced models like o1 in the broader science community. We believe SCP-116K will serve as a critical resource, catalyzing progress in high-level scientific reasoning tasks and promoting further innovations in LLM development. The dataset and code are publicly available at https://github.com/AQA6666/SCP-116K-open.

The rapid advancements in large language models (LLMs) have demonstrated their potential to accelerate scientific discovery, particularly in automating the process of research ideation. LLM-based systems have shown promise in generating hypotheses and research ideas. However, current approaches predominantly rely on prompting-based pre-trained models, limiting their ability to optimize generated content effectively. Moreover, they also lack the capability to deal with the complex interdependence and inherent restrictions among novelty, feasibility, and effectiveness, which remains challenging due to the inherent trade-offs among these dimensions, such as the innovation-feasibility conflict. To address these limitations, we for the first time propose fine-tuning LLMs to be better idea proposers and introduce a novel framework that employs a two-stage approach combining Supervised Fine-Tuning (SFT) and controllable Reinforcement Learning (RL). In the SFT stage, the model learns foundational patterns from pairs of research papers and follow-up ideas. In the RL stage, multi-dimensional reward modeling, guided by fine-grained feedback, evaluates and optimizes the generated ideas across key metrics. Dimensional controllers enable dynamic adjustment of generation, while a sentence-level decoder ensures context-aware emphasis during inference. Our framework provides a balanced approach to research ideation, achieving high-quality outcomes by dynamically navigating the trade-offs among novelty, feasibility, and effectiveness.

Intelligent agents powered by large language models (LLMs) have demonstrated substantial promise in autonomously conducting experiments and facilitating scientific discoveries across various disciplines. While their capabilities are promising, they also introduce novel vulnerabilities that demand careful consideration for safety. However, there exists a notable gap in the literature, as there has been no comprehensive exploration of these vulnerabilities. This position paper fills this gap by conducting a thorough examination of vulnerabilities in LLM-based agents within scientific domains, shedding light on potential risks associated with their misuse and emphasizing the need for safety measures. We begin by providing a comprehensive overview of the potential risks inherent to scientific LLM agents, taking into account user intent, the specific scientific domain, and their potential impact on the external environment. Then, we delve into the origins of these vulnerabilities and provide a scoping review of the limited existing works. Based on our analysis, we propose a triadic framework involving human regulation, agent alignment, and an understanding of environmental feedback (agent regulation) to mitigate these identified risks. Furthermore, we highlight the limitations and challenges associated with safeguarding scientific agents and advocate for the development of improved models, robust benchmarks, and comprehensive regulations to address these issues effectively.

Fine-tuning pre-trained language models (PLMs), e.g., SciBERT, generally requires large numbers of annotated data to achieve state-of-the-art performance on a range of NLP tasks in the scientific domain. However, obtaining the fine-tune data for scientific NLP task is still challenging and expensive. Inspired by recent advancement in prompt learning, in this paper, we propose the Mix Prompt Tuning (MPT), which is a semi-supervised method to alleviate the dependence on annotated data and improve the performance of multi-granularity academic function recognition tasks with a small number of labeled examples. Specifically, the proposed method provides multi-perspective representations by combining manual prompt templates with automatically learned continuous prompt templates to help the given academic function recognition task take full advantage of knowledge in PLMs. Based on these prompt templates and the fine-tuned PLM, a large number of pseudo labels are assigned to the unlabeled examples. Finally, we fine-tune the PLM using the pseudo training set. We evaluate our method on three academic function recognition tasks of different granularity including the citation function, the abstract sentence function, and the keyword function, with datasets from computer science domain and biomedical domain. Extensive experiments demonstrate the effectiveness of our method and statistically significant improvements against strong baselines. In particular, it achieves an average increase of 5% in Macro-F1 score compared with fine-tuning, and 6% in Macro-F1 score compared with other semi-supervised method under low-resource settings. In addition, MPT is a general method that can be easily applied to other low-resource scientific classification tasks.

Communicating science and technology is essential for the public to understand and engage in a rapidly changing world. Tweetorials are an emerging phenomenon where experts explain STEM topics on social media in creative and engaging ways. However, STEM experts struggle to write an engaging "hook" in the first tweet that captures the reader's attention. We propose methods to use large language models (LLMs) to help users scaffold their process of writing a relatable hook for complex scientific topics. We demonstrate that LLMs can help writers find everyday experiences that are relatable and interesting to the public, avoid jargon, and spark curiosity. Our evaluation shows that the system reduces cognitive load and helps people write better hooks. Lastly, we discuss the importance of interactivity with LLMs to preserve the correctness, effectiveness, and authenticity of the writing.

The exponential growth of astronomical literature poses significant challenges for researchers navigating and synthesizing general insights or even domain-specific knowledge. We present Pathfinder, a machine learning framework designed to enable literature review and knowledge discovery in astronomy, focusing on semantic searching with natural language instead of syntactic searches with keywords. Utilizing state-of-the-art large language models (LLMs) and a corpus of 350,000 peer-reviewed papers from the Astrophysics Data System (ADS), Pathfinder offers an innovative approach to scientific inquiry and literature exploration. Our framework couples advanced retrieval techniques with LLM-based synthesis to search astronomical literature by semantic context as a complement to currently existing methods that use keywords or citation graphs. It addresses complexities of jargon, named entities, and temporal aspects through time-based and citation-based weighting schemes. We demonstrate the tool's versatility through case studies, showcasing its application in various research scenarios. The system's performance is evaluated using custom benchmarks, including single-paper and multi-paper tasks. Beyond literature review, Pathfinder offers unique capabilities for reformatting answers in ways that are accessible to various audiences (e.g. in a different language or as simplified text), visualizing research landscapes, and tracking the impact of observatories and methodologies. This tool represents a significant advancement in applying AI to astronomical research, aiding researchers at all career stages in navigating modern astronomy literature.

In recent years, the rapid increase in scientific papers has overwhelmed traditional review mechanisms, resulting in varying quality of publications. Although existing methods have explored the capabilities of Large Language Models (LLMs) for automated scientific reviewing, their generated contents are often generic or partial. To address the issues above, we introduce an automated paper reviewing framework SEA. It comprises of three modules: Standardization, Evaluation, and Analysis, which are represented by models SEA-S, SEA-E, and SEA-A, respectively. Initially, SEA-S distills data standardization capabilities of GPT-4 for integrating multiple reviews for a paper. Then, SEA-E utilizes standardized data for fine-tuning, enabling it to generate constructive reviews. Finally, SEA-A introduces a new evaluation metric called mismatch score to assess the consistency between paper contents and reviews. Moreover, we design a self-correction strategy to enhance the consistency. Extensive experimental results on datasets collected from eight venues show that SEA can generate valuable insights for authors to improve their papers.

Retrieval augmented generation (RAG) systems augment how knowledge language models are by integrating external information sources such as Wikipedia, internal documents, scientific papers, or the open internet. RAG systems that rely on the open internet as their knowledge source have to contend with the complexities of human-generated content. Human communication extends much deeper than just the words rendered as text. Intent, tonality, and connotation can all change the meaning of what is being conveyed. Recent real-world deployments of RAG systems have shown some difficulty in understanding these nuances of human communication. One significant challenge for these systems lies in processing sarcasm. Though the Large Language Models (LLMs) that make up the backbone of these RAG systems are able to detect sarcasm, they currently do not always use these detections for the subsequent processing of text. To address these issues, in this paper, we synthetically generate sarcastic passages from Natural Question's Wikipedia retrieval corpus. We then test the impact of these passages on the performance of both the retriever and reader portion of the RAG pipeline. We introduce a prompting system designed to enhance the model's ability to interpret and generate responses in the presence of sarcasm, thus improving overall system performance. Finally, we conduct ablation studies to validate the effectiveness of our approach, demonstrating improvements in handling sarcastic content within RAG systems.

Chart understanding plays a pivotal role when applying Multimodal Large Language Models (MLLMs) to real-world tasks such as analyzing scientific papers or financial reports. However, existing datasets often focus on oversimplified and homogeneous charts with template-based questions, leading to an over-optimistic measure of progress. We demonstrate that although open-source models can appear to outperform strong proprietary models on these benchmarks, a simple stress test with slightly different charts or questions can deteriorate performance by up to 34.5%. In this work, we propose CharXiv, a comprehensive evaluation suite involving 2,323 natural, challenging, and diverse charts from arXiv papers. CharXiv includes two types of questions: 1) descriptive questions about examining basic chart elements and 2) reasoning questions that require synthesizing information across complex visual elements in the chart. To ensure quality, all charts and questions are handpicked, curated, and verified by human experts. Our results reveal a substantial, previously underestimated gap between the reasoning skills of the strongest proprietary model (i.e., GPT-4o), which achieves 47.1% accuracy, and the strongest open-source model (i.e., InternVL Chat V1.5), which achieves 29.2%. All models lag far behind human performance of 80.5%, underscoring weaknesses in the chart understanding capabilities of existing MLLMs. We hope CharXiv facilitates future research on MLLM chart understanding by providing a more realistic and faithful measure of progress. Project page and leaderboard: https://charxiv.github.io/

The BigCode project is an open-scientific collaboration working on the responsible development of large language models for code. This tech report describes the progress of the collaboration until December 2022, outlining the current state of the Personally Identifiable Information (PII) redaction pipeline, the experiments conducted to de-risk the model architecture, and the experiments investigating better preprocessing methods for the training data. We train 1.1B parameter models on the Java, JavaScript, and Python subsets of The Stack and evaluate them on the MultiPL-E text-to-code benchmark. We find that more aggressive filtering of near-duplicates can further boost performance and, surprisingly, that selecting files from repositories with 5+ GitHub stars deteriorates performance significantly. Our best model outperforms previous open-source multilingual code generation models (InCoder-6.7B and CodeGen-Multi-2.7B) in both left-to-right generation and infilling on the Java, JavaScript, and Python portions of MultiPL-E, despite being a substantially smaller model. All models are released under an OpenRAIL license at https://hf.co/bigcode.

Scientific research faces high costs and inefficiencies with traditional methods, but the rise of deep learning and large language models (LLMs) offers innovative solutions. This survey reviews LLM applications across scientific fields such as biology, medicine, chemistry, and meteorology, underscoring their role in advancing research. However, the continuous expansion of model size has led to significant memory demands, hindering further development and application of LLMs for science. To address this, we review memory-efficient training techniques for LLMs based on the transformer architecture, including distributed training, mixed precision training, and gradient checkpointing. Using AlphaFold 2 as an example, we demonstrate how tailored memory optimization methods can reduce storage needs while preserving prediction accuracy. We also discuss the challenges of memory optimization in practice and potential future directions, hoping to provide valuable insights for researchers and engineers.

This paper explores the potential of contextualized word embeddings (CWEs) as a new tool in the history, philosophy, and sociology of science (HPSS) for studying contextual and evolving meanings of scientific concepts. Using the term "Planck" as a test case, I evaluate five BERT-based models with varying degrees of domain-specific pretraining, including my custom model Astro-HEP-BERT, trained on the Astro-HEP Corpus, a dataset containing 21.84 million paragraphs from 600,000 articles in astrophysics and high-energy physics. For this analysis, I compiled two labeled datasets: (1) the Astro-HEP-Planck Corpus, consisting of 2,900 labeled occurrences of "Planck" sampled from 1,500 paragraphs in the Astro-HEP Corpus, and (2) a physics-related Wikipedia dataset comprising 1,186 labeled occurrences of "Planck" across 885 paragraphs. Results demonstrate that the domain-adapted models outperform the general-purpose ones in disambiguating the target term, predicting its known meanings, and generating high-quality sense clusters, as measured by a novel purity indicator I developed. Additionally, this approach reveals semantic shifts in the target term over three decades in the unlabeled Astro-HEP Corpus, highlighting the emergence of the Planck space mission as a dominant sense. The study underscores the importance of domain-specific pretraining for analyzing scientific language and demonstrates the cost-effectiveness of adapting pretrained models for HPSS research. By offering a scalable and transferable method for modeling the meanings of scientific concepts, CWEs open up new avenues for investigating the socio-historical dynamics of scientific discourses.

The BigCode project, an open-scientific collaboration focused on the responsible development of Large Language Models for Code (Code LLMs), introduces StarCoder2. In partnership with Software Heritage (SWH), we build The Stack v2 on top of the digital commons of their source code archive. Alongside the SWH repositories spanning 619 programming languages, we carefully select other high-quality data sources, such as GitHub pull requests, Kaggle notebooks, and code documentation. This results in a training set that is 4x larger than the first StarCoder dataset. We train StarCoder2 models with 3B, 7B, and 15B parameters on 3.3 to 4.3 trillion tokens and thoroughly evaluate them on a comprehensive set of Code LLM benchmarks. We find that our small model, StarCoder2-3B, outperforms other Code LLMs of similar size on most benchmarks, and also outperforms StarCoderBase-15B. Our large model, StarCoder2- 15B, significantly outperforms other models of comparable size. In addition, it matches or outperforms CodeLlama-34B, a model more than twice its size. Although DeepSeekCoder- 33B is the best-performing model at code completion for high-resource languages, we find that StarCoder2-15B outperforms it on math and code reasoning benchmarks, as well as several low-resource languages. We make the model weights available under an OpenRAIL license and ensure full transparency regarding the training data by releasing the SoftWare Heritage persistent IDentifiers (SWHIDs) of the source code data.

The BigCode community, an open-scientific collaboration working on the responsible development of Large Language Models for Code (Code LLMs), introduces StarCoder and StarCoderBase: 15.5B parameter models with 8K context length, infilling capabilities and fast large-batch inference enabled by multi-query attention. StarCoderBase is trained on 1 trillion tokens sourced from The Stack, a large collection of permissively licensed GitHub repositories with inspection tools and an opt-out process. We fine-tuned StarCoderBase on 35B Python tokens, resulting in the creation of StarCoder. We perform the most comprehensive evaluation of Code LLMs to date and show that StarCoderBase outperforms every open Code LLM that supports multiple programming languages and matches or outperforms the OpenAI code-cushman-001 model. Furthermore, StarCoder outperforms every model that is fine-tuned on Python, can be prompted to achieve 40\% pass@1 on HumanEval, and still retains its performance on other programming languages. We take several important steps towards a safe open-access model release, including an improved PII redaction pipeline and a novel attribution tracing tool, and make the StarCoder models publicly available under a more commercially viable version of the Open Responsible AI Model license.

The evolution of Artificial Intelligence (AI) has been significantly accelerated by advancements in Large Language Models (LLMs) and Large Multimodal Models (LMMs), gradually showcasing potential cognitive reasoning abilities in problem-solving and scientific discovery (i.e., AI4Science) once exclusive to human intellect. To comprehensively evaluate current models' performance in cognitive reasoning abilities, we introduce OlympicArena, which includes 11,163 bilingual problems across both text-only and interleaved text-image modalities. These challenges encompass a wide range of disciplines spanning seven fields and 62 international Olympic competitions, rigorously examined for data leakage. We argue that the challenges in Olympic competition problems are ideal for evaluating AI's cognitive reasoning due to their complexity and interdisciplinary nature, which are essential for tackling complex scientific challenges and facilitating discoveries. Beyond evaluating performance across various disciplines using answer-only criteria, we conduct detailed experiments and analyses from multiple perspectives. We delve into the models' cognitive reasoning abilities, their performance across different modalities, and their outcomes in process-level evaluations, which are vital for tasks requiring complex reasoning with lengthy solutions. Our extensive evaluations reveal that even advanced models like GPT-4o only achieve a 39.97% overall accuracy, illustrating current AI limitations in complex reasoning and multimodal integration. Through the OlympicArena, we aim to advance AI towards superintelligence, equipping it to address more complex challenges in science and beyond. We also provide a comprehensive set of resources to support AI research, including a benchmark dataset, an open-source annotation platform, a detailed evaluation tool, and a leaderboard with automatic submission features.

Name tagging is a key component of Information Extraction (IE), particularly in scientific domains such as biomedicine and chemistry, where large language models (LLMs), e.g., ChatGPT, fall short. We investigate the applicability of transfer learning for enhancing a name tagging model trained in the biomedical domain (the source domain) to be used in the chemical domain (the target domain). A common practice for training such a model in a few-shot learning setting is to pretrain the model on the labeled source data, and then, to finetune it on a hand-full of labeled target examples. In our experiments we observed that such a model is prone to mis-labeling the source entities, which can often appear in the text, as the target entities. To alleviate this problem, we propose a model to transfer the knowledge from the source domain to the target domain, however, at the same time, to project the source entities and target entities into separate regions of the feature space. This diminishes the risk of mis-labeling the source entities as the target entities. Our model consists of two stages: 1) entity grouping in the source domain, which incorporates knowledge from annotated events to establish relations between entities, and 2) entity discrimination in the target domain, which relies on pseudo labeling and contrastive learning to enhance discrimination between the entities in the two domains. We carry out our extensive experiments across three source and three target datasets, and demonstrate that our method outperforms the baselines, in some scenarios by 5\% absolute value.

The exponential surge in online health information, coupled with its increasing use by non-experts, highlights the pressing need for advanced Health Information Retrieval models that consider not only topical relevance but also the factual accuracy of the retrieved information, given the potential risks associated with health misinformation. To this aim, this paper introduces a solution driven by Retrieval-Augmented Generation (RAG), which leverages the capabilities of generative Large Language Models (LLMs) to enhance the retrieval of health-related documents grounded in scientific evidence. In particular, we propose a three-stage model: in the first stage, the user's query is employed to retrieve topically relevant passages with associated references from a knowledge base constituted by scientific literature. In the second stage, these passages, alongside the initial query, are processed by LLMs to generate a contextually relevant rich text (GenText). In the last stage, the documents to be retrieved are evaluated and ranked both from the point of view of topical relevance and factual accuracy by means of their comparison with GenText, either through stance detection or semantic similarity. In addition to calculating factual accuracy, GenText can offer a layer of explainability for it, aiding users in understanding the reasoning behind the retrieval. Experimental evaluation of our model on benchmark datasets and against baseline models demonstrates its effectiveness in enhancing the retrieval of both topically relevant and factually accurate health information, thus presenting a significant step forward in the health misinformation mitigation problem.

Discovering novel high-entropy alloys (HEAs) with desirable properties is challenging due to the vast compositional space and complex phase formation mechanisms. Efficient exploration of this space requires a strategic approach that integrates heterogeneous knowledge sources. Here, we propose a framework that systematically combines knowledge extracted from computational material datasets with domain knowledge distilled from scientific literature using large language models (LLMs). A central feature of this approach is the explicit consideration of element substitutability, identifying chemically similar elements that can be interchanged to potentially stabilize desired HEAs. Dempster-Shafer theory, a mathematical framework for reasoning under uncertainty, is employed to model and combine substitutabilities based on aggregated evidence from multiple sources. The framework predicts the phase stability of candidate HEA compositions and is systematically evaluated on both quaternary alloy systems, demonstrating superior performance compared to baseline machine learning models and methods reliant on single-source evidence in cross-validation experiments. By leveraging multi-source knowledge, the framework retains robust predictive power even when key elements are absent from the training data, underscoring its potential for knowledge transfer and extrapolation. Furthermore, the enhanced interpretability of the methodology offers insights into the fundamental factors governing HEA formation. Overall, this work provides a promising strategy for accelerating HEA discovery by integrating computational and textual knowledge sources, enabling efficient exploration of vast compositional spaces with improved generalization and interpretability.

Representations from transformer-based unidirectional language models are known to be effective at predicting brain responses to natural language. However, most studies comparing language models to brains have used GPT-2 or similarly sized language models. Here we tested whether larger open-source models such as those from the OPT and LLaMA families are better at predicting brain responses recorded using fMRI. Mirroring scaling results from other contexts, we found that brain prediction performance scales log-linearly with model size from 125M to 30B parameter models, with ~15% increased encoding performance as measured by correlation with a held-out test set across 3 subjects. Similar log-linear behavior was observed when scaling the size of the fMRI training set. We also characterized scaling for acoustic encoding models that use HuBERT, WavLM, and Whisper, and we found comparable improvements with model size. A noise ceiling analysis of these large, high-performance encoding models showed that performance is nearing the theoretical maximum for brain areas such as the precuneus and higher auditory cortex. These results suggest that increasing scale in both models and data will yield incredibly effective models of language processing in the brain, enabling better scientific understanding as well as applications such as decoding.

Reward models (RMs) are at the crux of successful RLHF to align pretrained models to human preferences, yet there has been relatively little study that focuses on evaluation of those reward models. Evaluating reward models presents an opportunity to understand the opaque technologies used for alignment of language models and which values are embedded in them. To date, very few descriptors of capabilities, training methods, or open-source reward models exist. In this paper, we present RewardBench, a benchmark dataset and code-base for evaluation, to enhance scientific understanding of reward models. The RewardBench dataset is a collection of prompt-win-lose trios spanning chat, reasoning, and safety, to benchmark how reward models perform on challenging, structured and out-of-distribution queries. We created specific comparison datasets for RMs that have subtle, but verifiable reasons (e.g. bugs, incorrect facts) why one answer should be preferred to another. On the RewardBench leaderboard, we evaluate reward models trained with a variety of methods, such as the direct MLE training of classifiers and the implicit reward modeling of Direct Preference Optimization (DPO), and on a spectrum of datasets. We present many findings on propensity for refusals, reasoning limitations, and instruction following shortcomings of various reward models towards a better understanding of the RLHF process.

Motivation: The gut microbiota has recently emerged as a key factor that underpins certain connections between diet and human health. A tremendous amount of knowledge has been amassed from experimental studies on diet, human metabolism and microbiome. However, this evidence remains mostly buried in scientific publications, and biomedical literature mining in this domain remains scarce. We developed DiMB-RE, a comprehensive corpus annotated with 15 entity types (e.g., Nutrient, Microorganism) and 13 relation types (e.g., increases, improves) capturing diet-microbiome associations. We also trained and evaluated state-of-the-art natural language processing (NLP) models for named entity, trigger, and relation extraction as well as factuality detection using DiMB-RE. Results: DiMB-RE consists of 14,450 entities and 4,206 relationships from 165 articles. While NLP models performed reasonably well for named entity recognition (0.760 F_{1}), end-to-end relation extraction performance was modest (0.356 F_{1}), partly due to missed entities and triggers as well as cross-sentence relations. Conclusions: To our knowledge, DiMB-RE is largest and most diverse dataset focusing on diet-microbiome interactions. It can serve as a benchmark corpus for biomedical literature mining. Availability: DiMB-RE and the NLP models are available at https://github.com/ScienceNLP-Lab/DiMB-RE.

Generative pre-trained transformer (GPT) models have revolutionized the field of natural language processing (NLP) with remarkable performance in various tasks and also extend their power to multimodal domains. Despite their success, large GPT models like GPT-4 face inherent limitations such as considerable size, high computational requirements, complex deployment processes, and closed development loops. These constraints restrict their widespread adoption and raise concerns regarding their responsible development and usage. The need for user-friendly, relatively small, and open-sourced alternative GPT models arises from the desire to overcome these limitations while retaining high performance. In this survey paper, we provide an examination of alternative open-sourced models of large GPTs, focusing on user-friendly and relatively small models that facilitate easier deployment and accessibility. Through this extensive survey, we aim to equip researchers, practitioners, and enthusiasts with a thorough understanding of user-friendly and relatively small open-sourced models of large GPTs, their current state, challenges, and future research directions, inspiring the development of more efficient, accessible, and versatile GPT models that cater to the broader scientific community and advance the field of general artificial intelligence. The source contents are continuously updating in https://github.com/GPT-Alternatives/gpt_alternatives.

Contrastive Language-Image Pretraining (CLIP) models are able to capture the semantic relationship of images and texts and have enabled a wide range of applications, from image retrieval to classification. These models are trained with datasets extracted from web crawls, which are of large quantity but limited quality. This paper explores whether limited amounts higher quality data in a specific domain improve the general performance of CLIP models. To this purpose, we extract text-image data from scientific papers hosted in the arXiv and PubMed Central repositories. Experiments on small-scale CLIP models (ViT B/32) show that model performance increases on average, but only moderately. This result indicates that using the data sources considered in the paper to train large-scale CLIP models is a worthwile research direction.

Foundation models have revolutionized natural language processing and artificial intelligence, significantly enhancing how machines comprehend and generate human languages. Inspired by the success of these foundation models, researchers have developed foundation models for individual scientific domains, including small molecules, materials, proteins, DNA, and RNA. However, these models are typically trained in isolation, lacking the ability to integrate across different scientific domains. Recognizing that entities within these domains can all be represented as sequences, which together form the "language of nature", we introduce Nature Language Model (briefly, NatureLM), a sequence-based science foundation model designed for scientific discovery. Pre-trained with data from multiple scientific domains, NatureLM offers a unified, versatile model that enables various applications including: (i) generating and optimizing small molecules, proteins, RNA, and materials using text instructions; (ii) cross-domain generation/design, such as protein-to-molecule and protein-to-RNA generation; and (iii) achieving state-of-the-art performance in tasks like SMILES-to-IUPAC translation and retrosynthesis on USPTO-50k. NatureLM offers a promising generalist approach for various scientific tasks, including drug discovery (hit generation/optimization, ADMET optimization, synthesis), novel material design, and the development of therapeutic proteins or nucleotides. We have developed NatureLM models in different sizes (1 billion, 8 billion, and 46.7 billion parameters) and observed a clear improvement in performance as the model size increases.

Obtaining large-scale annotated data for NLP tasks in the scientific domain is challenging and expensive. We release SciBERT, a pretrained language model based on BERT (Devlin et al., 2018) to address the lack of high-quality, large-scale labeled scientific data. SciBERT leverages unsupervised pretraining on a large multi-domain corpus of scientific publications to improve performance on downstream scientific NLP tasks. We evaluate on a suite of tasks including sequence tagging, sentence classification and dependency parsing, with datasets from a variety of scientific domains. We demonstrate statistically significant improvements over BERT and achieve new state-of-the-art results on several of these tasks. The code and pretrained models are available at https://github.com/allenai/scibert/.

Modern machine learning relies on datasets to develop and validate research ideas. Given the growth of publicly available data, finding the right dataset to use is increasingly difficult. Any research question imposes explicit and implicit constraints on how well a given dataset will enable researchers to answer this question, such as dataset size, modality, and domain. We operationalize the task of recommending datasets given a short natural language description of a research idea, to help people find relevant datasets for their needs. Dataset recommendation poses unique challenges as an information retrieval problem; datasets are hard to directly index for search and there are no corpora readily available for this task. To facilitate this task, we build the DataFinder Dataset which consists of a larger automatically-constructed training set (17.5K queries) and a smaller expert-annotated evaluation set (392 queries). Using this data, we compare various information retrieval algorithms on our test set and present a superior bi-encoder retriever for text-based dataset recommendation. This system, trained on the DataFinder Dataset, finds more relevant search results than existing third-party dataset search engines. To encourage progress on dataset recommendation, we release our dataset and models to the public.

Existing benchmarks for evaluating foundation models mainly focus on single-document, text-only tasks. However, they often fail to fully capture the complexity of research workflows, which typically involve interpreting non-textual data and gathering information across multiple documents. To address this gap, we introduce M3SciQA, a multi-modal, multi-document scientific question answering benchmark designed for a more comprehensive evaluation of foundation models. M3SciQA consists of 1,452 expert-annotated questions spanning 70 natural language processing paper clusters, where each cluster represents a primary paper along with all its cited documents, mirroring the workflow of comprehending a single paper by requiring multi-modal and multi-document data. With M3SciQA, we conduct a comprehensive evaluation of 18 foundation models. Our results indicate that current foundation models still significantly underperform compared to human experts in multi-modal information retrieval and in reasoning across multiple scientific documents. Additionally, we explore the implications of these findings for the future advancement of applying foundation models in multi-modal scientific literature analysis.

Large Language Models (LLMs) have made great strides in recent years to achieve unprecedented performance across different tasks. However, due to commercial interest, the most competitive models like GPT, Gemini, and Claude have been gated behind proprietary interfaces without disclosing the training details. Recently, many institutions have open-sourced several strong LLMs like LLaMA-3, comparable to existing closed-source LLMs. However, only the model's weights are provided with most details (e.g., intermediate checkpoints, pre-training corpus, and training code, etc.) being undisclosed. To improve the transparency of LLMs, the research community has formed to open-source truly open LLMs (e.g., Pythia, Amber, OLMo), where more details (e.g., pre-training corpus and training code) are being provided. These models have greatly advanced the scientific study of these large models including their strengths, weaknesses, biases and risks. However, we observe that the existing truly open LLMs on reasoning, knowledge, and coding tasks are still inferior to existing state-of-the-art LLMs with similar model sizes. To this end, we open-source MAP-Neo, a highly capable and transparent bilingual language model with 7B parameters trained from scratch on 4.5T high-quality tokens. Our MAP-Neo is the first fully open-sourced bilingual LLM with comparable performance compared to existing state-of-the-art LLMs. Moreover, we open-source all details to reproduce our MAP-Neo, where the cleaned pre-training corpus, data cleaning pipeline, checkpoints, and well-optimized training/evaluation framework are provided. Finally, we hope our MAP-Neo will enhance and strengthen the open research community and inspire more innovations and creativities to facilitate the further improvements of LLMs.

Information overload is a major obstacle to scientific progress. The explosive growth in scientific literature and data has made it ever harder to discover useful insights in a large mass of information. Today scientific knowledge is accessed through search engines, but they are unable to organize scientific knowledge alone. In this paper we introduce Galactica: a large language model that can store, combine and reason about scientific knowledge. We train on a large scientific corpus of papers, reference material, knowledge bases and many other sources. We outperform existing models on a range of scientific tasks. On technical knowledge probes such as LaTeX equations, Galactica outperforms the latest GPT-3 by 68.2% versus 49.0%. Galactica also performs well on reasoning, outperforming Chinchilla on mathematical MMLU by 41.3% to 35.7%, and PaLM 540B on MATH with a score of 20.4% versus 8.8%. It also sets a new state-of-the-art on downstream tasks such as PubMedQA and MedMCQA dev of 77.6% and 52.9%. And despite not being trained on a general corpus, Galactica outperforms BLOOM and OPT-175B on BIG-bench. We believe these results demonstrate the potential for language models as a new interface for science. We open source the model for the benefit of the scientific community.

Language models have become a key step to achieve state-of-the art results in many different Natural Language Processing (NLP) tasks. Leveraging the huge amount of unlabeled texts nowadays available, they provide an efficient way to pre-train continuous word representations that can be fine-tuned for a downstream task, along with their contextualization at the sentence level. This has been widely demonstrated for English using contextualized representations (Dai and Le, 2015; Peters et al., 2018; Howard and Ruder, 2018; Radford et al., 2018; Devlin et al., 2019; Yang et al., 2019b). In this paper, we introduce and share FlauBERT, a model learned on a very large and heterogeneous French corpus. Models of different sizes are trained using the new CNRS (French National Centre for Scientific Research) Jean Zay supercomputer. We apply our French language models to diverse NLP tasks (text classification, paraphrasing, natural language inference, parsing, word sense disambiguation) and show that most of the time they outperform other pre-training approaches. Different versions of FlauBERT as well as a unified evaluation protocol for the downstream tasks, called FLUE (French Language Understanding Evaluation), are shared to the research community for further reproducible experiments in French NLP.

The study of biological materials and bio-inspired materials science is well established; however, surprisingly little knowledge has been systematically translated to engineering solutions. To accelerate discovery and guide insights, an open-source autoregressive transformer large language model (LLM), BioinspiredLLM, is reported. The model was finetuned with a corpus of over a thousand peer-reviewed articles in the field of structural biological and bio-inspired materials and can be prompted to recall information, assist with research tasks, and function as an engine for creativity. The model has proven that it is able to accurately recall information about biological materials and is further enhanced with enhanced reasoning ability, as well as with retrieval-augmented generation to incorporate new data during generation that can also help to traceback sources, update the knowledge base, and connect knowledge domains. BioinspiredLLM also has been shown to develop sound hypotheses regarding biological materials design and remarkably so for materials that have never been explicitly studied before. Lastly, the model showed impressive promise in collaborating with other generative artificial intelligence models in a workflow that can reshape the traditional materials design process. This collaborative generative artificial intelligence method can stimulate and enhance bio-inspired materials design workflows. Biological materials are at a critical intersection of multiple scientific fields and models like BioinspiredLLM help to connect knowledge domains.

Large language models record impressive performance on many natural language processing tasks. However, their knowledge capacity is limited to the pretraining corpus. Retrieval augmentation offers an effective solution by retrieving context from external knowledge sources to complement the language model. However, existing retrieval augmentation techniques ignore the structural relationships between these documents. Furthermore, retrieval models are not explored much in scientific tasks, especially in regard to the faithfulness of retrieved documents. In this paper, we propose a novel structure-aware retrieval augmented language model that accommodates document structure during retrieval augmentation. We create a heterogeneous document graph capturing multiple types of relationships (e.g., citation, co-authorship, etc.) that connect documents from more than 15 scientific disciplines (e.g., Physics, Medicine, Chemistry, etc.). We train a graph neural network on the curated document graph to act as a structural encoder for the corresponding passages retrieved during the model pretraining. Particularly, along with text embeddings of the retrieved passages, we obtain structural embeddings of the documents (passages) and fuse them together before feeding them to the language model. We evaluate our model extensively on various scientific benchmarks that include science question-answering and scientific document classification tasks. Experimental results demonstrate that structure-aware retrieval improves retrieving more coherent, faithful and contextually relevant passages, while showing a comparable performance in the overall accuracy.

Data-driven scientific discovery requires the iterative integration of scientific domain knowledge, statistical expertise, and an understanding of data semantics to make nuanced analytical decisions, e.g., about which variables, transformations, and statistical models to consider. LM-based agents equipped with planning, memory, and code execution capabilities have the potential to support data-driven science. However, evaluating agents on such open-ended tasks is challenging due to multiple valid approaches, partially correct steps, and different ways to express the same decisions. To address these challenges, we present BLADE, a benchmark to automatically evaluate agents' multifaceted approaches to open-ended research questions. BLADE consists of 12 datasets and research questions drawn from existing scientific literature, with ground truth collected from independent analyses by expert data scientists and researchers. To automatically evaluate agent responses, we developed corresponding computational methods to match different representations of analyses to this ground truth. Though language models possess considerable world knowledge, our evaluation shows that they are often limited to basic analyses. However, agents capable of interacting with the underlying data demonstrate improved, but still non-optimal, diversity in their analytical decision making. Our work enables the evaluation of agents for data-driven science and provides researchers deeper insights into agents' analysis approaches.

Since BERT appeared, Transformer language models and transfer learning have become state-of-the-art for Natural Language Understanding tasks. Recently, some works geared towards pre-training specially-crafted models for particular domains, such as scientific papers, medical documents, user-generated texts, among others. These domain-specific models have been shown to improve performance significantly in most tasks. However, for languages other than English such models are not widely available. In this work, we present RoBERTuito, a pre-trained language model for user-generated text in Spanish, trained on over 500 million tweets. Experiments on a benchmark of tasks involving user-generated text showed that RoBERTuito outperformed other pre-trained language models in Spanish. In addition to this, our model achieves top results for some English-Spanish tasks of the Linguistic Code-Switching Evaluation benchmark (LinCE) and has also competitive performance against monolingual models in English tasks. To facilitate further research, we make RoBERTuito publicly available at the HuggingFace model hub together with the dataset used to pre-train it.

Predicting gene function from its DNA sequence is a fundamental challenge in biology. Many deep learning models have been proposed to embed DNA sequences and predict their enzymatic function, leveraging information in public databases linking DNA sequences to an enzymatic function label. However, much of the scientific community's knowledge of biological function is not represented in these categorical labels, and is instead captured in unstructured text descriptions of mechanisms, reactions, and enzyme behavior. These descriptions are often captured alongside DNA sequences in biological databases, albeit in an unstructured manner. Deep learning of models predicting enzymatic function are likely to benefit from incorporating this multi-modal data encoding scientific knowledge of biological function. There is, however, no dataset designed for machine learning algorithms to leverage this multi-modal information. Here we propose a novel dataset and benchmark suite that enables the exploration and development of large multi-modal neural network models on gene DNA sequences and natural language descriptions of gene function. We present baseline performance on benchmarks for both unsupervised and supervised tasks that demonstrate the difficulty of this modeling objective, while demonstrating the potential benefit of incorporating multi-modal data types in function prediction compared to DNA sequences alone. Our dataset is at: https://hoarfrost-lab.github.io/BioTalk/.

Assessing the capabilities of large multimodal models (LMMs) often requires the creation of ad-hoc evaluations. Currently, building new benchmarks requires tremendous amounts of manual work for each specific analysis. This makes the evaluation process tedious and costly. In this paper, we present APEx, Automatic Programming of Experiments, the first framework for automatic benchmarking of LMMs. Given a research question expressed in natural language, APEx leverages a large language model (LLM) and a library of pre-specified tools to generate a set of experiments for the model at hand, and progressively compile a scientific report. The report drives the testing procedure: based on the current status of the investigation, APEx chooses which experiments to perform and whether the results are sufficient to draw conclusions. Finally, the LLM refines the report, presenting the results to the user in natural language. Thanks to its modularity, our framework is flexible and extensible as new tools become available. Empirically, APEx reproduces the findings of existing studies while allowing for arbitrary analyses and hypothesis testing.

Here, we present the outcomes from the second Large Language Model (LLM) Hackathon for Applications in Materials Science and Chemistry, which engaged participants across global hybrid locations, resulting in 34 team submissions. The submissions spanned seven key application areas and demonstrated the diverse utility of LLMs for applications in (1) molecular and material property prediction; (2) molecular and material design; (3) automation and novel interfaces; (4) scientific communication and education; (5) research data management and automation; (6) hypothesis generation and evaluation; and (7) knowledge extraction and reasoning from scientific literature. Each team submission is presented in a summary table with links to the code and as brief papers in the appendix. Beyond team results, we discuss the hackathon event and its hybrid format, which included physical hubs in Toronto, Montreal, San Francisco, Berlin, Lausanne, and Tokyo, alongside a global online hub to enable local and virtual collaboration. Overall, the event highlighted significant improvements in LLM capabilities since the previous year's hackathon, suggesting continued expansion of LLMs for applications in materials science and chemistry research. These outcomes demonstrate the dual utility of LLMs as both multipurpose models for diverse machine learning tasks and platforms for rapid prototyping custom applications in scientific research.

Pretrained transformer models have achieved state-of-the-art results in many tasks and benchmarks recently. Many state-of-the-art Language Models (LMs), however, do not scale well above the threshold of 512 input tokens. In specialized domains though (such as legal, scientific or biomedical), models often need to process very long text (sometimes well above 10000 tokens). Even though many efficient transformers have been proposed (such as Longformer, BigBird or FNet), so far, only very few such efficient models are available for specialized domains. Additionally, since the pretraining process is extremely costly in general - but even more so as the sequence length increases - it is often only in reach of large research labs. One way of making pretraining cheaper is the Replaced Token Detection (RTD) task, by providing more signal during training, since the loss can be computed over all tokens. In this work, we train Longformer models with the efficient RTD task on legal data to showcase that pretraining efficient LMs is possible using much less compute. We evaluate the trained models on challenging summarization tasks requiring the model to summarize long texts to show to what extent the models can achieve good performance on downstream tasks. We find that both the small and base models outperform their baselines on the in-domain BillSum and out-of-domain PubMed tasks in their respective parameter range. We publish our code and models for research purposes.

Diffusion models have emerged as a powerful new family of deep generative models with record-breaking performance in many applications, including image synthesis, video generation, and molecule design. In this survey, we provide an overview of the rapidly expanding body of work on diffusion models, categorizing the research into three key areas: efficient sampling, improved likelihood estimation, and handling data with special structures. We also discuss the potential for combining diffusion models with other generative models for enhanced results. We further review the wide-ranging applications of diffusion models in fields spanning from computer vision, natural language generation, temporal data modeling, to interdisciplinary applications in other scientific disciplines. This survey aims to provide a contextualized, in-depth look at the state of diffusion models, identifying the key areas of focus and pointing to potential areas for further exploration. Github: https://github.com/YangLing0818/Diffusion-Models-Papers-Survey-Taxonomy.

Pir\'a is a reading comprehension dataset focused on the ocean, the Brazilian coast, and climate change, built from a collection of scientific abstracts and reports on these topics. This dataset represents a versatile language resource, particularly useful for testing the ability of current machine learning models to acquire expert scientific knowledge. Despite its potential, a detailed set of baselines has not yet been developed for Pir\'a. By creating these baselines, researchers can more easily utilize Pir\'a as a resource for testing machine learning models across a wide range of question answering tasks. In this paper, we define six benchmarks over the Pir\'a dataset, covering closed generative question answering, machine reading comprehension, information retrieval, open question answering, answer triggering, and multiple choice question answering. As part of this effort, we have also produced a curated version of the original dataset, where we fixed a number of grammar issues, repetitions, and other shortcomings. Furthermore, the dataset has been extended in several new directions, so as to face the aforementioned benchmarks: translation of supporting texts from English into Portuguese, classification labels for answerability, automatic paraphrases of questions and answers, and multiple choice candidates. The results described in this paper provide several points of reference for researchers interested in exploring the challenges provided by the Pir\'a dataset.

In recent years, large language models (LLMs) have achieved state-of-the-art results in various biological sequence analysis tasks, such as sequence classification, structure prediction, and function prediction. Similar to advancements in AI for other scientific fields, deeper research into biological LLMs has begun to focus on using these models to rediscover important existing biological laws or uncover entirely new patterns in biological sequences.This study leverages GPT-like LLMs to utilize language transfer capabilities to rediscover the genetic code rules of the central dogma. In our experimental design, we transformed the central dogma into a binary classification problem of aligning DNA sequences with protein sequences, where positive examples are matching DNA and protein sequences, and negative examples are non-matching pairs.We first trained a GPT-2 model from scratch using a dataset comprising protein sequences, DNA sequences, and sequences from languages such as English and Chinese. Subsequently, we fine-tuned the model using the English similarity judgment dataset from PAWS-X. When tested on a dataset for DNA and protein sequence alignment judgment, the fine-tuned model achieved a classification accuracy of 76%. The study also analyzed factors contributing to this zero-shot capability, including model training stability and types of training data.This research demonstrates that LLMs can, through the transfer of natural language capabilities and solely relying on the analysis of sequences themselves, rediscover the central dogma without prior knowledge of it. This study opens a new door for AI-driven biological research.

Transformer-based masked language models trained on general corpora, such as BERT and RoBERTa, have shown impressive performance on various downstream tasks. Increasingly, researchers are "finetuning" these models to improve performance on domain-specific tasks. Here, we report a broad study in which we applied 14 transformer-based models to 11 scientific tasks in order to evaluate how downstream performance is affected by changes along various dimensions (e.g., training data, model size, pretraining time, finetuning length). In this process, we created the largest and most diverse scientific language model to date, ScholarBERT, by training a 770M-parameter BERT model on an 221B token scientific literature dataset spanning many disciplines. Counterintuitively, our evaluation of the 14 BERT-based models (seven versions of ScholarBERT, five science-specific large language models from the literature, BERT-Base, and BERT-Large) reveals little difference in performance across the 11 science-focused tasks, despite major differences in model size and training data. We argue that our results establish an upper bound for the performance achievable with BERT-based architectures on tasks from the scientific domain.

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

The recently introduced Mojo programming language (PL) by Modular, has received significant attention in the scientific community due to its claimed significant speed boost over Python. Despite advancements in code Large Language Models (LLMs) across various PLs, Mojo remains unexplored in this context. To address this gap, we introduce MojoBench, the first framework for Mojo code generation. MojoBench includes HumanEval-Mojo, a benchmark dataset designed for evaluating code LLMs on Mojo, and Mojo-Coder, the first LLM pretrained and finetuned for Mojo code generation, which supports instructions in 5 natural languages (NLs). Our results show that Mojo-Coder achieves a 30-35% performance improvement over leading models like GPT-4o and Claude-3.5-Sonnet. Furthermore, we provide insights into LLM behavior with underrepresented and unseen PLs, offering potential strategies for enhancing model adaptability. MojoBench contributes to our understanding of LLM capabilities and limitations in emerging programming paradigms fostering more robust code generation systems.

Reducing hallucination of Large Language Models (LLMs) is imperative for use in the sciences where reproducibility is crucial. However, LLMs inherently lack long-term memory, making it a nontrivial, ad hoc, and inevitably biased task to fine-tune them on domain-specific literature and data. Here we introduce LLaMP, a multimodal retrieval-augmented generation (RAG) framework of multiple data-aware reasoning-and-acting (ReAct) agents that dynamically interact with computational and experimental data on Materials Project (MP). Without fine-tuning, LLaMP demonstrates an ability to comprehend and integrate various modalities of materials science concepts, fetch relevant data stores on the fly, process higher-order data (such as crystal structures and elastic tensors), and summarize multi-step procedures for solid-state synthesis. We show that LLaMP effectively corrects errors in GPT-3.5's intrinsic knowledge, reducing a 5.21% MAPE on frequently-documented bandgaps and a significant 1103.54% MAPE on formation energies -- errors that GPT-3.5 seems to derive from mixed data sources. Additionally, LLaMP substantially reduces the hallucinated volumetric strain in a diamond cubic silicon structure from 66.3% to 0. The proposed framework offers an intuitive and nearly hallucination-free approach to exploring materials informatics and establishes a pathway for knowledge distillation and fine-tuning other language models. We envision the framework as a valuable component for scientific hypotheses and a foundation for future autonomous laboratories where multiple LLM agents communicate and cooperate with robotics to drive material synthesis and chemical reactions without hard-coded human logic and intervention.

Large language models (LLMs) have made impressive progress in chemistry applications, including molecular property prediction, molecular generation, experimental protocol design, etc. However, the community lacks a dialogue-based model specifically designed for chemistry. The challenge arises from the fact that most chemical data and scientific knowledge are primarily stored in structured databases, and the direct use of these structured data compromises the model's ability to maintain coherent dialogue. To tackle this issue, we develop a novel template-based instruction construction method that transforms structured knowledge into plain dialogue, making it suitable for language model training. By leveraging this approach, we develop ChemLLM, the first large language model dedicated to chemistry, capable of performing various tasks across chemical disciplines with smooth dialogue interaction. ChemLLM beats GPT-3.5 on all three principal tasks in chemistry, i.e., name conversion, molecular caption, and reaction prediction, and surpasses GPT-4 on two of them. Remarkably, ChemLLM also shows exceptional adaptability to related mathematical and physical tasks despite being trained mainly on chemical-centric corpora. Furthermore, ChemLLM demonstrates proficiency in specialized NLP tasks within chemistry, such as literature translation and cheminformatic programming. ChemLLM opens up a new avenue for exploration within chemical studies, while our method of integrating structured chemical knowledge into dialogue systems sets a new frontier for developing LLMs across various scientific fields. Codes, Datasets, and Model weights are publicly accessible at hf.co/AI4Chem/ChemLLM-7B-Chat.

We present Llemma, a large language model for mathematics. We continue pretraining Code Llama on the Proof-Pile-2, a mixture of scientific papers, web data containing mathematics, and mathematical code, yielding Llemma. On the MATH benchmark Llemma outperforms all known open base models, as well as the unreleased Minerva model suite on an equi-parameter basis. Moreover, Llemma is capable of tool use and formal theorem proving without any further finetuning. We openly release all artifacts, including 7 billion and 34 billion parameter models, the Proof-Pile-2, and code to replicate our experiments.

Designing de novo proteins beyond those found in nature holds significant promise for advancements in both scientific and engineering applications. Current methodologies for protein design often rely on AI-based models, such as surrogate models that address end-to-end problems by linking protein structure to material properties or vice versa. However, these models frequently focus on specific material objectives or structural properties, limiting their flexibility when incorporating out-of-domain knowledge into the design process or comprehensive data analysis is required. In this study, we introduce ProtAgents, a platform for de novo protein design based on Large Language Models (LLMs), where multiple AI agents with distinct capabilities collaboratively address complex tasks within a dynamic environment. The versatility in agent development allows for expertise in diverse domains, including knowledge retrieval, protein structure analysis, physics-based simulations, and results analysis. The dynamic collaboration between agents, empowered by LLMs, provides a versatile approach to tackling protein design and analysis problems, as demonstrated through diverse examples in this study. The problems of interest encompass designing new proteins, analyzing protein structures and obtaining new first-principles data -- natural vibrational frequencies -- via physics simulations. The concerted effort of the system allows for powerful automated and synergistic design of de novo proteins with targeted mechanical properties. The flexibility in designing the agents, on one hand, and their capacity in autonomous collaboration through the dynamic LLM-based multi-agent environment on the other hand, unleashes great potentials of LLMs in addressing multi-objective materials problems and opens up new avenues for autonomous materials discovery and design.

Language models have become a critical technology to tackling a wide range of natural language processing tasks, yet many details about how the best-performing language models were developed are not reported. In particular, information about their pretraining corpora is seldom discussed: commercial language models rarely provide any information about their data; even open models rarely release datasets they are trained on, or an exact recipe to reproduce them. As a result, it is challenging to conduct certain threads of language modeling research, such as understanding how training data impacts model capabilities and shapes their limitations. To facilitate open research on language model pretraining, we release Dolma, a three trillion tokens English corpus, built from a diverse mixture of web content, scientific papers, code, public-domain books, social media, and encyclopedic materials. In addition, we open source our data curation toolkit to enable further experimentation and reproduction of our work. In this report, we document Dolma, including its design principles, details about its construction, and a summary of its contents. We interleave this report with analyses and experimental results from training language models on intermediate states of Dolma to share what we have learned about important data curation practices, including the role of content or quality filters, deduplication, and multi-source mixing. Dolma has been used to train OLMo, a state-of-the-art, open language model and framework designed to build and study the science of language modeling.

Large Language Models (LLMs) have exhibited remarkable capabilities in understanding and interacting with natural language across various sectors. However, their effectiveness is limited in specialized areas requiring high accuracy, such as plant science, due to a lack of specific expertise in these fields. This paper introduces PLLaMa, an open-source language model that evolved from LLaMa-2. It's enhanced with a comprehensive database, comprising more than 1.5 million scholarly articles in plant science. This development significantly enriches PLLaMa with extensive knowledge and proficiency in plant and agricultural sciences. Our initial tests, involving specific datasets related to plants and agriculture, show that PLLaMa substantially improves its understanding of plant science-related topics. Moreover, we have formed an international panel of professionals, including plant scientists, agricultural engineers, and plant breeders. This team plays a crucial role in verifying the accuracy of PLLaMa's responses to various academic inquiries, ensuring its effective and reliable application in the field. To support further research and development, we have made the model's checkpoints and source codes accessible to the scientific community. These resources are available for download at https://github.com/Xianjun-Yang/PLLaMa.