Daily Papers

Large language models (LLMs) have shown remarkable potential in various domains, but they often lack the ability to access and reason over domain-specific knowledge and tools. In this paper, we introduced CACTUS (Chemistry Agent Connecting Tool-Usage to Science), an LLM-based agent that integrates cheminformatics tools to enable advanced reasoning and problem-solving in chemistry and molecular discovery. We evaluate the performance of CACTUS using a diverse set of open-source LLMs, including Gemma-7b, Falcon-7b, MPT-7b, Llama2-7b, and Mistral-7b, on a benchmark of thousands of chemistry questions. Our results demonstrate that CACTUS significantly outperforms baseline LLMs, with the Gemma-7b and Mistral-7b models achieving the highest accuracy regardless of the prompting strategy used. Moreover, we explore the impact of domain-specific prompting and hardware configurations on model performance, highlighting the importance of prompt engineering and the potential for deploying smaller models on consumer-grade hardware without significant loss in accuracy. By combining the cognitive capabilities of open-source LLMs with domain-specific tools, CACTUS can assist researchers in tasks such as molecular property prediction, similarity searching, and drug-likeness assessment. Furthermore, CACTUS represents a significant milestone in the field of cheminformatics, offering an adaptable tool for researchers engaged in chemistry and molecular discovery. By integrating the strengths of open-source LLMs with domain-specific tools, CACTUS has the potential to accelerate scientific advancement and unlock new frontiers in the exploration of novel, effective, and safe therapeutic candidates, catalysts, and materials. Moreover, CACTUS's ability to integrate with automated experimentation platforms and make data-driven decisions in real time opens up new possibilities for autonomous discovery.

To enhance large language models (LLMs) for chemistry problem solving, several LLM-based agents augmented with tools have been proposed, such as ChemCrow and Coscientist. However, their evaluations are narrow in scope, leaving a large gap in understanding the benefits of tools across diverse chemistry tasks. To bridge this gap, we develop ChemAgent, an enhanced chemistry agent over ChemCrow, and conduct a comprehensive evaluation of its performance on both specialized chemistry tasks and general chemistry questions. Surprisingly, ChemAgent does not consistently outperform its base LLMs without tools. Our error analysis with a chemistry expert suggests that: For specialized chemistry tasks, such as synthesis prediction, we should augment agents with specialized tools; however, for general chemistry questions like those in exams, agents' ability to reason correctly with chemistry knowledge matters more, and tool augmentation does not always help.

In-Context Learning (ICL) enables transformer-based language models to adapt to new tasks by conditioning on demonstration examples. However, traditional example-driven in-context learning lacks explicit modules for knowledge retrieval and transfer at the abstraction level. Inspired by cognitive science, specifically schema theory, which holds that humans interpret new information by activating pre-existing mental frameworks (schemas) to structure understanding, we introduce SCHEMA ACTIVATED IN CONTEXT LEARNING (SA-ICL). This framework extracts the representation of the building blocks of cognition for the reasoning process instilled from prior examples, creating an abstracted schema, a lightweight, structured template of key inferential steps and their relationships, which is then used to augment a model's reasoning process when presented with a novel question. We demonstrate that a broad range of large language models (LLMs) lack the capacity to form and utilize internal schema-based learning representations implicitly, but instead benefit significantly from explicit schema-based scaffolding. Across chemistry and physics questions from the GPQA dataset, our experiments show that SA-ICL consistently boosts performance, up to 36.19 percent, when the single demonstration example is of high quality, which simultaneously reduces reliance on the number of demonstrations and enhances interpretability. SCHEMA ACTIVATED IN CONTEXT LEARNING not only bridges disparate ICL strategies ranging from pattern priming to Chain-of-Thought prompting, but also paves a new path for enhancing human-like reasoning in LLMs.

The rapid advancement in artificial intelligence and natural language processing has led to the development of large-scale datasets aimed at benchmarking the performance of machine learning models. Herein, we introduce 'RetChemQA,' a comprehensive benchmark dataset designed to evaluate the capabilities of such models in the domain of reticular chemistry. This dataset includes both single-hop and multi-hop question-answer pairs, encompassing approximately 45,000 Q&As for each type. The questions have been extracted from an extensive corpus of literature containing about 2,530 research papers from publishers including NAS, ACS, RSC, Elsevier, and Nature Publishing Group, among others. The dataset has been generated using OpenAI's GPT-4 Turbo, a cutting-edge model known for its exceptional language understanding and generation capabilities. In addition to the Q&A dataset, we also release a dataset of synthesis conditions extracted from the corpus of literature used in this study. The aim of RetChemQA is to provide a robust platform for the development and evaluation of advanced machine learning algorithms, particularly for the reticular chemistry community. The dataset is structured to reflect the complexities and nuances of real-world scientific discourse, thereby enabling nuanced performance assessments across a variety of tasks. The dataset is available at the following link: https://github.com/nakulrampal/RetChemQA

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.

In this study, we introduced a new benchmark consisting of a curated dataset and a defined evaluation process to assess the compositional reasoning capabilities of large language models within the chemistry domain. We designed and validated a fully automated pipeline, verified by subject matter experts, to facilitate this task. Our approach integrates OpenAI reasoning models with named entity recognition (NER) systems to extract chemical entities from recent literature, which are then augmented with external knowledge bases to form a comprehensive knowledge graph. By generating multi-hop questions across these graphs, we assess LLM performance in both context-augmented and non-context augmented settings. Our experiments reveal that even state-of-the-art models face significant challenges in multi-hop compositional reasoning. The results reflect the importance of augmenting LLMs with document retrieval, which can have a substantial impact on improving their performance. However, even perfect retrieval accuracy with full context does not eliminate reasoning errors, underscoring the complexity of compositional reasoning. This work not only benchmarks and highlights the limitations of current LLMs but also presents a novel data generation pipeline capable of producing challenging reasoning datasets across various domains. Overall, this research advances our understanding of reasoning in computational linguistics.

The rapid expansion of chemistry literature poses significant challenges for researchers seeking to efficiently access domain-specific knowledge. To support advancements in chemistry-focused natural language processing (NLP), we present ChemRxivQuest, a curated dataset of 970 high-quality question-answer (QA) pairs derived from 155 ChemRxiv preprints across 17 subfields of chemistry. Each QA pair is explicitly linked to its source text segment to ensure traceability and contextual accuracy. ChemRxivQuest was constructed using an automated pipeline that combines optical character recognition (OCR), GPT-4o-based QA generation, and a fuzzy matching technique for answer verification. The dataset emphasizes conceptual, mechanistic, applied, and experimental questions, enabling applications in retrieval-based QA systems, search engine development, and fine-tuning of domain-adapted large language models. We analyze the dataset's structure, coverage, and limitations, and outline future directions for expansion and expert validation. ChemRxivQuest provides a foundational resource for chemistry NLP research, education, and tool development.

Vision language models (VLMs) demonstrate remarkable capabilities on English multimodal tasks, but their performance on low-resource languages with genuinely multimodal educational content remains largely unexplored. In this work, we test how VLMs perform on Vietnamese educational assessments, investigating whether VLMs trained predominantly on English data can handle real-world cross-lingual multimodal reasoning. Our work presents the first comprehensive evaluation of VLM capabilities on multimodal Vietnamese exams through proposing ViExam, a benchmark containing 2,548 multimodal questions. We find that state-of-the-art VLMs achieve only 57.74% while open-source models achieve 27.70% mean accuracy across 7 academic domains, including Mathematics, Physics, Chemistry, Biology, Geography, Driving Test, and IQ Test. Most VLMs underperform average human test-takers (66.54%), with only the thinking VLM o3 (74.07%) exceeding human average performance, yet still falling substantially short of human best performance (99.60%). Cross-lingual prompting with English instructions while maintaining Vietnamese content fails to improve performance, decreasing accuracy by 1 percentage point for SOTA VLMs. Human-in-the-loop collaboration can partially improve VLM performance by 5 percentage points. Code and data are available at: https://vi-exam.github.io.

In this paper, we evaluate the ability of large language models (LLMs) to perform multiple choice symbol binding (MCSB) for multiple choice question answering (MCQA) tasks in zero-shot, one-shot, and few-shot settings. We focus on Vietnamese, with fewer challenging MCQA datasets than in English. The two existing datasets, ViMMRC 1.0 and ViMMRC 2.0, focus on literature. Recent research in Vietnamese natural language processing (NLP) has focused on the Vietnamese National High School Graduation Examination (VNHSGE) from 2019 to 2023 to evaluate ChatGPT. However, these studies have mainly focused on how ChatGPT solves the VNHSGE step by step. We aim to create a novel and high-quality dataset by providing structured guidelines for typing LaTeX formulas for mathematics, physics, chemistry, and biology. This dataset can be used to evaluate the MCSB ability of LLMs and smaller language models (LMs) because it is typed in a strict LaTeX style. We focus on predicting the character (A, B, C, or D) that is the most likely answer to a question, given the context of the question. Our evaluation of six well-known LLMs, namely BLOOMZ-7.1B-MT, LLaMA-2-7B, LLaMA-2-70B, GPT-3, GPT-3.5, and GPT-4.0, on the ViMMRC 1.0 and ViMMRC 2.0 benchmarks and our proposed dataset shows promising results on the MCSB ability of LLMs for Vietnamese. The dataset is available for research purposes only.

Large language models (LLMs) increasingly rely on reinforcement learning (RL) to enhance their reasoning capabilities through feedback. A critical challenge is verifying the consistency of model-generated responses and reference answers, since these responses are often lengthy, diverse, and nuanced. Rule-based verifiers struggle with complexity, prompting the use of model-based verifiers. However, specialized verifiers lack flexibility, while general LLM judges can be inconsistent. Existing research primarily focuses on building better verifiers, yet a systematic evaluation of different types of verifiers' performance across domains remains lacking, severely constraining the reliable development of Reinforcement Learning with Verifiable Reward (RLVR). To address this, we propose VerifyBench--a cross-domain comprehensive benchmark for systematically evaluating verifiers. We construct 4,000 expert-level questions covering mathematics, physics, chemistry, and biology. Each question is equipped with reference answers and diverse responses. The reliability of the evaluation is ensured through a rigorous annotation process conducted by a multidisciplinary expert team. We design a four-dimensional experimental framework to comprehensively compare the performance boundaries of specialized verifiers and general LLMs under combined conditions of extracted answers vs. complete responses, and short vs. long outputs. Our evaluation uncovers fundamental trade-offs in verifiers: while specialized verifiers achieve leading accuracy, they exhibit deficiencies in recall; general models show stronger inclusivity but unstable precision. More importantly, we discover verifiers' high sensitivity to input structure and inherent limitations in cross-domain generalization, providing critical insights into the bottlenecks of current verifier technology.

Large language models (LLMs) have shown increasing capability in problem-solving and decision-making, largely based on the step-by-step chain-of-thought reasoning processes. However, it has been increasingly challenging to evaluate the reasoning capability of LLMs. Concretely, existing outcome-based benchmarks begin to saturate and become less sufficient to monitor the progress. To this end, we present a process-based benchmark MR-BEN that demands a meta reasoning skill, where LMs are asked to locate and analyse potential errors in automatically generated reasoning steps. MR-BEN is a comprehensive benchmark comprising 5,975 questions collected from human experts, covering various subjects such as physics, chemistry, logic, coding, and more. Through our designed metrics for assessing meta-reasoning on this benchmark, we identify interesting limitations and weaknesses of current LLMs (open-source and closed-source models). For example, open-source models are seemingly comparable to GPT-4 on outcome-based benchmarks, but they lag far behind on our benchmark, revealing the underlying reasoning capability gap between them. Our dataset and codes are available on https://randolph-zeng.github.io/Mr-Ben.github.io/.

Automated Essay Scoring (AES) holds significant promise in the field of education, helping educators to mark larger volumes of essays and provide timely feedback. However, Arabic AES research has been limited by the lack of publicly available essay data. This study introduces AR-AES, an Arabic AES benchmark dataset comprising 2046 undergraduate essays, including gender information, scores, and transparent rubric-based evaluation guidelines, providing comprehensive insights into the scoring process. These essays come from four diverse courses, covering both traditional and online exams. Additionally, we pioneer the use of AraBERT for AES, exploring its performance on different question types. We find encouraging results, particularly for Environmental Chemistry and source-dependent essay questions. For the first time, we examine the scale of errors made by a BERT-based AES system, observing that 96.15 percent of the errors are within one point of the first human marker's prediction, on a scale of one to five, with 79.49 percent of predictions matching exactly. In contrast, additional human markers did not exceed 30 percent exact matches with the first marker, with 62.9 percent within one mark. These findings highlight the subjectivity inherent in essay grading, and underscore the potential for current AES technology to assist human markers to grade consistently across large classes.

Benchmarks shape scientific conclusions about model capabilities and steer model development. This creates a feedback loop: stronger benchmarks drive better models, and better models demand more discriminative benchmarks. Ensuring benchmark reliability is therefore essential for trustworthy evaluation and meaningful progress. In this work, we study benchmark reliability from a distributional perspective and introduce benchmark harmony, which measures how uniformly a model's performance is distributed across the subdomains of a benchmark. We posit that high harmony is a desirable benchmark property, indicating that the aggregate metric reflects uniform competence across subdomains. Across 19 multiple-choice benchmarks and five model families, we map each benchmark onto a mean-variance plane of harmony computed across models, where high mean and low variance signal more reliable evaluation. Our analysis shows that less harmonious benchmarks can give misleading results, since overall accuracy may be disproportionately influenced by specific subdomains. For instance, ARC-Easy is overwhelmed by questions on Biological Concepts, overshadowing other critical subdomains such as Geography, Physics, Chemistry, and Environmental Science. By recommending that harmony should be reported alongside accuracy, we reframe evaluation from simple performance averages to a more robust, distributionally reliable measurement of performance.

Contemporary vision-language models (VLMs) perform well on existing multimodal reasoning benchmarks (78-85\% accuracy on MMMU, MathVista). Yet, these results fail to sufficiently distinguish true scientific reasoning articulation capabilities from pattern-matching. To address this gap, we introduce mmJEE-Eval, a multimodal bilingual (English and Hindi) benchmark comprising 1,460 questions from India's JEE Advanced examination (2019-2025) spanning pre-college Physics, Chemistry, and Mathematics domains. Our evaluation of 17 state-of-the-art models reveals that while frontier VLMs (GPT-5, Gemini 2.5 Pro/Flash) achieve 77-84\% accuracy on held-out 2025 questions, open-source models plateau at 37-45\% despite scaling to 400B parameters, a significant difference not observed on existing benchmarks. While closed frontiers from Google and OpenAI show high problem-solving accuracies (up to 100\% pass@3 scores), they fully collapse when the reasoning load is increased meta-cognitively (GPT-5 fixes just 5.2\% errors). Systematic ablations show mmJEE-Eval's difficulty stems from complexity and reasoning depth rather than memorization. Effectively, our benchmark segregates superior training and reasoning methodologies where alternatives fail. We publicly release our code and data: https://mmjee-eval.github.io

The African continent lacks enough qualified teachers which hampers the provision of adequate learning support. An AI could potentially augment the efforts of the limited number of teachers, leading to better learning outcomes. Towards that end, this work describes and evaluates the first key output for the NSMQ AI Grand Challenge, which proposes a robust, real-world benchmark for such an AI: "Build an AI to compete live in Ghana's National Science and Maths Quiz (NSMQ) competition and win - performing better than the best contestants in all rounds and stages of the competition". The NSMQ is an annual live science and mathematics competition for senior secondary school students in Ghana in which 3 teams of 2 students compete by answering questions across biology, chemistry, physics, and math in 5 rounds over 5 progressive stages until a winning team is crowned for that year. In this work, we built Brilla AI, an AI contestant that we deployed to unofficially compete remotely and live in the Riddles round of the 2023 NSMQ Grand Finale, the first of its kind in the 30-year history of the competition. Brilla AI is currently available as a web app that livestreams the Riddles round of the contest, and runs 4 machine learning systems: (1) speech to text (2) question extraction (3) question answering and (4) text to speech that work together in real-time to quickly and accurately provide an answer, and then say it with a Ghanaian accent. In its debut, our AI answered one of the 4 riddles ahead of the 3 human contesting teams, unofficially placing second (tied). Improvements and extensions of this AI could potentially be deployed to offer science tutoring to students and eventually enable millions across Africa to have one-on-one learning interactions, democratizing science education.

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

The study demonstrates the capabilities of a vector-based approach for calculating stoichiometric coefficients in chemical equations, using black powder as an illustrative example. A method is proposed for selecting and constraining intermediate interactions between reactants, as well as for identifying final products. It is shown that even a small number of components can lead to a large number of final and intermediate products. Through concrete calculations, a correlation is established between the number of possible chemical equations and the number of reactants. A methodology is proposed for computing all possible chemical equations within a reaction system for arbitrary component ratios, enabling the derivation of all feasible chemical reactions. Additionally, a method is developed for calculating the chemical composition for a fixed set of reactants, allowing for the evaluation of the set of products resulting from all possible chemical interactions given a specified initial composition.

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

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

The interstellar medium (ISM) is all but empty. To date, more than 300 molecules have already been discovered. Because of the extremely low temperature, the gas-phase chemistry is dominated by barrierless exothermic reactions of radicals and ions. However, several abundant molecules and organic molecules cannot be produced efficiently by gas-phase reactions. To explain the existence of such molecules in the ISM, gas-surface interactions between small molecules and dust particles covered with amorphous solid water (ASW) mantles must be considered. In general, surface processes such as adsorption, diffusion, desorption, and chemical reactions can be linked to the binding energy of molecules to the surface. Hence, a lot of studies have been performed to identify the binding energies of interstellar molecules on ASW surfaces. Cosmic radiation and free electrons may induce a negative charge on the dust particles, and the binding energies may be affected by this charge. In this study, we calculate the binding energies of CO, CH4, and NH3, on neutral and charged ASW surfaces using DFT calculations. Our results indicate that CO can interact with the surface charge, increasing its binding energy. In contrast, the binding energy of CH4 remains unchanged in the presence of surface charge, and that of NH3 typically decreases.

In an ongoing effort to understand planet formation the link between the chemistry of the protoplanetary disk and the properties of resulting planets have long been a subject of interest. These connections have generally been made between mature planets and young protoplanetary disks through the carbon-to-oxygen (C/O) ratio. In a rare number of systems, young protoplanets have been found within their natal protoplanetary disks. These systems offer a unique opportunity to directly study the delivery of gas from the protoplanetary disk to the planet. In this work we post-process 3D numerical simulations of an embedded Jupiter-massed planet in its protoplanetary disk to explore the chemical evolution of gas as it flows from the disk to the planet. The relevant dust to this chemical evolution is assumed to be small, co-moving grains with a reduced dust-to-gas ratio indicative of the upper atmosphere of a protoplanetary disk. We find that as the gas enters deep into the planet's gravitational well, it warms significantly (up to sim 800 K), releasing all of the volatile content from the ice phase. This change in phase can influence our understanding of the delivery of volatile species to the atmospheres of giant planets. The primary carbon, oxygen, and sulfur carrying ices: CO_2, H_2O, and H_2S are released into the gas phase and along with the warm gas temperatures near the embedded planets lead to the production of unique species like CS, SO, and SO_2 compared to the protoplanetary disk. We compute the column densities of SO, SO_2, CS, and H_2CS in our model and find that their values are consistent with previous observational studies.

Chemical similarity searches are widely used in-silico methods for identifying new drug-like molecules. These methods have historically relied on structure-based comparisons to compute molecular similarity. Here, we use a chemical language model to create a vector-based chemical search. We extend implementations by creating a prompt engineering strategy that utilizes two different chemical string representation algorithms: one for the query and the other for the database. We explore this method by reviewing the search results from five drug-like query molecules (penicillin G, nirmatrelvir, zidovudine, lysergic acid diethylamide, and fentanyl) and three dye-like query molecules (acid blue 25, avobenzone, and 2-diphenylaminocarbazole). We find that this novel method identifies molecules that are functionally similar to the query, indicated by the associated patent literature, and that many of these molecules are structurally distinct from the query, making them unlikely to be found with traditional chemical similarity search methods. This method may aid in the discovery of novel structural classes of molecules that achieve target functionality.

In recent years, Large Language Models (LLMs) have achieved significant success in natural language processing (NLP) and various interdisciplinary areas. However, applying LLMs to chemistry is a complex task that requires specialized domain knowledge. This paper provides a thorough exploration of the nuanced methodologies employed in integrating LLMs into the field of chemistry, delving into the complexities and innovations at this interdisciplinary juncture. Specifically, our analysis begins with examining how molecular information is fed into LLMs through various representation and tokenization methods. We then categorize chemical LLMs into three distinct groups based on the domain and modality of their input data, and discuss approaches for integrating these inputs for LLMs. Furthermore, this paper delves into the pretraining objectives with adaptations to chemical LLMs. After that, we explore the diverse applications of LLMs in chemistry, including novel paradigms for their application in chemistry tasks. Finally, we identify promising research directions, including further integration with chemical knowledge, advancements in continual learning, and improvements in model interpretability, paving the way for groundbreaking developments in the field.

This paper studies the problem of solving complex chemistry problems with large language models (LLMs). Despite the extensive general knowledge in LLMs (such as GPT-4), they struggle with chemistry reasoning that requires faithful grounded reasoning with diverse chemical knowledge and an integrative understanding of chemical interactions. We propose InstructChem, a new structured reasoning approach that substantially boosts the LLMs' chemical reasoning capabilities. InstructChem explicitly decomposes the reasoning into three critical phrases, including chemical formulae generation by LLMs that offers the basis for subsequent grounded reasoning, step-by-step reasoning that makes multi-step derivations with the identified formulae for a preliminary answer, and iterative review-and-refinement that steers LLMs to progressively revise the previous phases for increasing confidence, leading to the final high-confidence answer. We conduct extensive experiments on four different chemistry challenges, including quantum chemistry, quantum mechanics, physical chemistry, and chemistry kinetics. Our approach significantly enhances GPT-4 on chemistry reasoning, yielding an 8% average absolute improvement and a 30% peak improvement. We further use the generated reasoning by GPT-4 to fine-tune smaller LMs (e.g., Vicuna) and observe strong improvement of the smaller LMs. This validates our approach and enables LLMs to generate high-quality reasoning.

Many examples of cooperation exist in biology. In chemical systems however, which can sometimes be quite complex, we do not appear to observe intricate cooperative interactions. A key question for the origin of life, is then how can molecular cooperation first arise in an abiotic system prior to the emergence of biological replication. We postulate that selection at the molecular level is a driving force behind the complexification of chemical systems, particularly during the origins of life. In the theory of multilevel selection the two selective forces are: within-group and between-group, where the former tends to favor "selfish" replication of individuals and the latter favor cooperation between individuals enhancing the replication of the group as a whole. These forces can be quantified using the Price equation, which is a standard tool used in evolutionary biology to quantify evolutionary change. Our central claim is that replication and heredity in chemical systems are subject to selection, and quantifiable using the multilevel Price equation. We demonstrate this using the Graded Autocatalysis Replication Domain computer model, describing simple protocell composed out of molecules and its replication, which respectively analogue to the group and the individuals. In contrast to previous treatments of this model, we treat the lipid molecules themselves as replicating individuals and the protocells they form as groups of individuals. Our goal is to demonstrate how evolutionary biology tools and concepts can be applied in chemistry and we suggest that molecular cooperation may arise as a result of group selection. Further, the biological relation of parent-progeny is proposed to be analogue to the reactant-product relation in chemistry, thus allowing for tools from evolutionary biology to be applied to chemistry and would deepen the connection between chemistry and biology.

Half of the JWST high-contrast imaging objects will only have photometric data {{as of Cycle 2}}. However, to better understand their atmospheric chemistry which informs formation origin, spectroscopic data are preferred. Using HIP 65426 b, we investigate to what extent planet properties and atmospheric chemical abundance can be retrieved with only JWST photometric data points (2.5-15.5 mum) in conjunction with ground-based archival low-resolution spectral data (1.0-2.3 mum). We find that the data is consistent with an atmosphere with solar metallicity and C/O ratios at 0.40 and 0.55. We rule out 10x solar metallicity and an atmosphere with C/O = 1.0. We also find strong evidence of silicate clouds but no sign of an enshrouding featureless {{dust}} extinction. This work offers guidance and cautionary tales on analyzing data in the absence of medium-to-high resolution spectral data.

Solar photospheric abundances and CI-chondrite compositions are reviewed and updated to obtain representative solar system abundances of the elements and their isotopes. The new photospheric abundances obtained here lead to higher solar metallicity. Full 3D NLTE photospheric analyses are only available for 11 elements. A quality index for analyses is introduced. For several elements, uncertainties remain large. Protosolar mass fractions are H (X = 0.7060), He (Y = 0.2753), and for metals Li to U (Z = 0.0187). The protosolar (C+N)/H agrees within 13% with the ratio for the solar core from the Borexino experiment. Elemental abundances in CI-chondrites were screened by analytical methods, sample sizes, and evaluated using concentration frequency distributions. Aqueously mobile elements (e.g., alkalis, alkaline earths, etc.) often deviate from normal distributions indicating mobilization and/or sequestration into carbonates, phosphates, and sulfates. Revised CI-chondrite abundances of non-volatile elements are similar to earlier estimates. The moderately volatile elements F and Sb are higher than before, as are C, Br and I, whereas the CI-abundances of Hg and N are now significantly lower. The solar system nuclide distribution curves of s-process elements agree within 4% with s-process predictions of Galactic chemical evolution models. P-process nuclide distributions are assessed. No obvious correlation of CI-chondritic to solar elemental abundance ratios with condensation temperatures is observed, nor is there one for ratios of CI-chondrites/solar wind abundances.

Chemistry plays a crucial role in many domains, such as drug discovery and material science. While large language models (LLMs) such as GPT-4 exhibit remarkable capabilities on natural language processing tasks, existing work shows their performance on chemistry tasks is discouragingly low. In this paper, however, we demonstrate that our developed LLMs can achieve very strong results on a comprehensive set of chemistry tasks, outperforming the most advanced GPT-4 across all the tasks by a substantial margin and approaching the SoTA task-specific models. The key to our success is a large-scale, comprehensive, high-quality dataset for instruction tuning named SMolInstruct. It contains 14 meticulously selected chemistry tasks and over three million high-quality samples, laying a solid foundation for training and evaluating LLMs for chemistry. Based on SMolInstruct, we fine-tune a set of open-source LLMs, among which, we find that Mistral serves as the best base model for chemistry tasks. We further conduct analysis on the impact of trainable parameters, providing insights for future research.

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

Scalable and cost-effective solutions to renewable energy storage are essential to addressing the world's rising energy needs while reducing climate change. As we increase our reliance on renewable energy sources such as wind and solar, which produce intermittent power, storage is needed to transfer power from times of peak generation to peak demand. This may require the storage of power for hours, days, or months. One solution that offers the potential of scaling to nation-sized grids is the conversion of renewable energy to other fuels, such as hydrogen or methane. To be widely adopted, this process requires cost-effective solutions to running electrochemical reactions. An open challenge is finding low-cost electrocatalysts to drive these reactions at high rates. Through the use of quantum mechanical simulations (density functional theory), new catalyst structures can be tested and evaluated. Unfortunately, the high computational cost of these simulations limits the number of structures that may be tested. The use of machine learning may provide a method to efficiently approximate these calculations, leading to new approaches in finding effective electrocatalysts. In this paper, we provide an introduction to the challenges in finding suitable electrocatalysts, how machine learning may be applied to the problem, and the use of the Open Catalyst Project OC20 dataset for model training.

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

Accurate knowledge of the properties of hydrogen at high compression is crucial for astrophysics (e.g. planetary and stellar interiors, brown dwarfs, atmosphere of compact stars) and laboratory experiments, including inertial confinement fusion. There exists experimental data for the equation of state, conductivity, and Thomson scattering spectra. However, the analysis of the measurements at extreme pressures and temperatures typically involves additional model assumptions, which makes it difficult to assess the accuracy of the experimental data. rigorously. On the other hand, theory and modeling have produced extensive collections of data. They originate from a very large variety of models and simulations including path integral Monte Carlo (PIMC) simulations, density functional theory (DFT), chemical models, machine-learned models, and combinations thereof. At the same time, each of these methods has fundamental limitations (fermion sign problem in PIMC, approximate exchange-correlation functionals of DFT, inconsistent interaction energy contributions in chemical models, etc.), so for some parameter ranges accurate predictions are difficult. Recently, a number of breakthroughs in first principle PIMC and DFT simulations were achieved which are discussed in this review. Here we use these results to benchmark different simulation methods. We present an update of the hydrogen phase diagram at high pressures, the expected phase transitions, and thermodynamic properties including the equation of state and momentum distribution. Furthermore, we discuss available dynamic results for warm dense hydrogen, including the conductivity, dynamic structure factor, plasmon dispersion, imaginary-time structure, and density response functions. We conclude by outlining strategies to combine different simulations to achieve accurate theoretical predictions.

The coldest Y spectral type brown dwarfs are similar in mass and temperature to cool and warm (sim200 -- 400 K) giant exoplanets. We can therefore use their atmospheres as proxies for planetary atmospheres, testing our understanding of physics and chemistry for these complex, cool worlds. At these cold temperatures, their atmospheres are cold enough for water clouds to form, and chemical timescales increase, increasing the likelihood of disequilibrium chemistry compared to warmer classes of planets. JWST observations are revolutionizing the characterization of these worlds with high signal-to-noise, moderate resolution near- and mid-infrared spectra. The spectra have been used to measure the abundances of prominent species like water, methane, and ammonia; species that trace chemical reactions like carbon monoxide; and even isotopologues of carbon monoxide and ammonia. Here, we present atmospheric retrieval results using both published fixed-slit (GTO program 1230) and new averaged time series observations (GO program 2327) of the coldest known Y dwarf, WISE 0855-0714 (using NIRSpec G395M spectra), which has an effective temperature of sim 264 K. We present a detection of deuterium in an atmosphere outside of the solar system via a relative measurement of deuterated methane (CH_{3}D) and standard methane. From this, we infer the D/H ratio of a substellar object outside the solar system for the first time. We also present a well-constrained part-per-billion abundance of phosphine (PH_{3}). We discuss our interpretation of these results and the implications for brown dwarf and giant exoplanet formation and evolution.

We present a vector-based method to balance chemical reactions. The algorithm builds candidates in a deterministic way, removes duplicates, and always prints coefficients in the lowest whole-number form. For redox cases, electrons and protons/hydroxide are treated explicitly, so both mass and charge are balanced. We also outline the basic principles of the vector formulation of stoichiometry, interpreting reactions as integer vectors in composition space, this geometric view supports compact visualizations of reagent-product interactions and helps surface distinct reaction families. The method enumerates valid balances for arbitrary user-specified species lists without special-case balancing rules or symbolic tricks, and it provides a clean foundation for developing new algorithmic variants (e.g., alternative objectives or constraints). On representative examples (neutralization, double displacement, decomposition, classical redox, small multicomponent sets) and a negative control, the method produced correct integer balances. When multiple balances exist, we report a canonical one - minimizing the total coefficient sum with a simple tie-breaker - without claiming global optimality beyond the solutions the search enumerates. The procedure applies per reaction and extends to reaction networks via consistent per-reaction application. We do not report runtimes, broader benchmarking and code/data release are planned.

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.

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.

Organosulfur species are potential major carriers of sulfur in the interstellar medium, as well as interesting ingredients in prebiotic chemistry. The most fundamental question regarding these species is under which conditions they reside in the gas versus solid phase. Here, we characterize the thermal desorption kinetics, binding energies, and entrapment of the organosulfur methyl mercaptan (CH_3SH, or MeSH) in different ice environments, comparing them with those of methanol (CH_3OH, or MeOH) ices. The derived multi-layer (pure MeSH-MeSH) and sub-monolayer (layered MeSH-H_2O) binding energies are surprisingly similar, corresponding to snow line locations where the disk midplane temperature is ~105 K. In both H_2O-dominated and more realistic H_2O:CO_2-dominated ices, 100% of the MeSH is entrapped, almost exclusively desorbing at the molecular volcano desorption peak, indicating that MeSH is retained at the water snow line if initially mixed with water ice during formation. Additionally, the presence of MeSH in an ice mixture enhances the entrapment of CO_2 and MeOH (up to 100%) until the onset of volcano desorption; without MeSH, both desorb at their respective pure desorption temperatures and also co-desorb with water. Compared to MeOH, MeSH binds less well to water, explaining why MeSH escapes during water ice crystallization rather than co-desorbing with water. These results show the larger relative size of MeSH compared to MeOH significantly impacts its ability to bind to water and its entrapment efficiency. Therefore, molecular size plays an important role in the adsorption and retention of S-bearing organics and, in turn, other volatiles in ices.

Large language models are playing an increasingly significant role in molecular research, yet existing models often generate erroneous information, posing challenges to accurate molecular comprehension. Traditional evaluation metrics for generated content fail to assess a model's accuracy in molecular understanding. To rectify the absence of factual evaluation, we present MoleculeQA, a novel question answering (QA) dataset which possesses 62K QA pairs over 23K molecules. Each QA pair, composed of a manual question, a positive option and three negative options, has consistent semantics with a molecular description from authoritative molecular corpus. MoleculeQA is not only the first benchmark for molecular factual bias evaluation but also the largest QA dataset for molecular research. A comprehensive evaluation on MoleculeQA for existing molecular LLMs exposes their deficiencies in specific areas and pinpoints several particularly crucial factors for molecular understanding.

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

Molecular structure elucidation involves deducing a molecule's structure from various types of spectral data, which is crucial in chemical experimental analysis. While large language models (LLMs) have shown remarkable proficiency in analyzing and reasoning through complex tasks, they still encounter substantial challenges in molecular structure elucidation. We identify that these challenges largely stem from LLMs' limited grasp of specialized chemical knowledge. In this work, we introduce a Knowledge-enhanced reasoning framework for Molecular Structure Elucidation (K-MSE), leveraging Monte Carlo Tree Search for test-time scaling as a plugin. Specifically, we construct an external molecular substructure knowledge base to extend the LLMs' coverage of the chemical structure space. Furthermore, we design a specialized molecule-spectrum scorer to act as a reward model for the reasoning process, addressing the issue of inaccurate solution evaluation in LLMs. Experimental results show that our approach significantly boosts performance, particularly gaining more than 20% improvement on both GPT-4o-mini and GPT-4o. Our code is available at https://github.com/HICAI-ZJU/K-MSE.

As host to two accreting planets, PDS 70 provides a unique opportunity to probe the chemical complexity of atmosphere-forming material. We present ALMA Band 6 observations of the PDS~70 disk and report the first chemical inventory of the system. With a spatial resolution of 0.4''-0.5'' (sim50 au), 12 species are detected, including CO isotopologues and formaldehyde, small hydrocarbons, HCN and HCO+ isotopologues, and S-bearing molecules. SO and CH3OH are not detected. All lines show a large cavity at the center of the disk, indicative of the deep gap carved by the massive planets. The radial profiles of the line emission are compared to the (sub-)mm continuum and infrared scattered light intensity profiles. Different molecular transitions peak at different radii, revealing the complex interplay between density, temperature and chemistry in setting molecular abundances. Column densities and optical depth profiles are derived for all detected molecules, and upper limits obtained for the non detections. Excitation temperature is obtained for H2CO. Deuteration and nitrogen fractionation profiles from the hydro-cyanide lines show radially increasing fractionation levels. Comparison of the disk chemical inventory to grids of chemical models from the literature strongly suggests a disk molecular layer hosting a carbon to oxygen ratio C/O>1, thus providing for the first time compelling evidence of planets actively accreting high C/O ratio gas at present time.

HeH^+ was the first heteronuclear molecule to form in the metal-free Universe after the Big Bang. The molecule gained significant attention following its first circumstellar detection in the young and dense planetary nebula NGC 7027. We target some hydride ions associated with the noble gases (HeH^+, ArH^+, and NeH^+) to investigate their formation in harsh environments like the nova outburst region. We use a photoionization modeling (based on previously published best-fit physical parameters) of the moderately fast ONe type nova, QU Vulpeculae 1984, and the CO type novae, RS Ophiuchi and V1716 Scorpii. Our steady-state modeling reveals a convincing amount of HeH^+, especially in the dense clump of RS Ophiuchi and V1716 Scorpii. The calculated upper limit on the surface brightness of HeH^+ transitions suggests that the James Webb Space Telescope (JWST) could detect some of them, particularly in sources like RS Ophiuchi and V1716 Scorpii, which have similar physical and chemical conditions and evolution. It must be clearly noted that the sources studied are used as templates, and not as targets for observations. The detection of these lines could be useful for determining the physical conditions in similar types of systems and for validating our predictions based on new electron-impact ro-vibrational collisional data at temperatures of up to 20,000 K.

We introduce GAIA, a benchmark for General AI Assistants that, if solved, would represent a milestone in AI research. GAIA proposes real-world questions that require a set of fundamental abilities such as reasoning, multi-modality handling, web browsing, and generally tool-use proficiency. GAIA questions are conceptually simple for humans yet challenging for most advanced AIs: we show that human respondents obtain 92\% vs. 15\% for GPT-4 equipped with plugins. This notable performance disparity contrasts with the recent trend of LLMs outperforming humans on tasks requiring professional skills in e.g. law or chemistry. GAIA's philosophy departs from the current trend in AI benchmarks suggesting to target tasks that are ever more difficult for humans. We posit that the advent of Artificial General Intelligence (AGI) hinges on a system's capability to exhibit similar robustness as the average human does on such questions. Using GAIA's methodology, we devise 466 questions and their answer. We release our questions while retaining answers to 300 of them to power a leader-board available at https://huggingface.co/gaia-benchmark.

We study the effects of H2O on CO2 adsorption in an amine-appended variant of the metal-organic framework Mg2(dobpdc), which is known to exhibit chaining behavior that presents in a step-shaped adsorption isotherm. We first show how the presence of different levels of local H2O affects this chaining behavior and the energetics of CO2 adsorption, based on a series of ab initio calculations, giving insight into the atomic-scale environment. In particular, we predict a novel adsorbed configuration, in which H2O and CO2 intertwine to make a braided chain down the MOF pore. We then show how an existing lattice model can be adapted to incorporate the effect of water, and predict the CO2 isotherms for the various water levels, observing a sharp shift the uptake at low partial pressures. In addition to the physical further work on this and related materials.

Reasoning models are large language models that emit a long chain-of-thought before answering, providing both higher accuracy and explicit reasoning for their response. A major question has been whether language model reasoning generalizes beyond mathematics, programming, and logic, where most previous work has focused. We demonstrate that reasoning models can be post-trained for chemistry without additional domain pretraining, and require substantially less data compared to contemporary domain-specific models. We report ether0, a 24B parameter LLM (based on Mistral-Small-24B) that can reason in natural language and respond with chemical structures. This reasoning model was trained with reinforcement learning on 640,730 experimentally-grounded chemistry problems across 375 tasks ranging from synthesizability, to blood-brain barrier permeability, to human receptor activity, to scent. Our model exceeds general-purpose chemistry models, frontier models, and human experts on molecular design tasks. It is also more data efficient relative to specialized models. We anticipate that this method can be applied to train data-efficient language models specialized for tasks across a wide variety of scientific domains.

Facing with grave climate change and enormous energy demand, catalyzer gets more and more important due to its significant effect on reducing fossil fuels consumption. Hydrogen evolution reaction (HER) and oxygen evolution reaction (OER) by water splitting are feasible ways to produce clean sustainable energy. Here we systematically explored atomic structures and related STM images of Se defects in PtSe2. The equilibrium fractions of vacancies under variable conditions were detailly predicted. Besides, we found the vacancies are highly kinetic stable, without recovering or aggregation. The Se vacancies in PtSe2 can dramatically enhance the HER performance, comparing with, even better than Pt(111). Beyond, we firstly revealed that PtSe2 monolayer with Se vacancies is also a good OER catalyst. The excellent bipolar catalysis of Se vacancies were further confirmed by experimental measurements. We produced defective PtSe2 by direct selenization of Pt foil at 773 K using a CVD process. Then we observed the HER and OER performance of defective PtSe2 is much highly efficient than Pt foils by a series of measurements. Our work with compelling theoretical and experimental studies indicates PtSe2 with Se defects is an ideal bipolar candidate for HER and OER.

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

In this technical report, we propose ChemVLM, the first open-source multimodal large language model dedicated to the fields of chemistry, designed to address the incompatibility between chemical image understanding and text analysis. Built upon the VIT-MLP-LLM architecture, we leverage ChemLLM-20B as the foundational large model, endowing our model with robust capabilities in understanding and utilizing chemical text knowledge. Additionally, we employ InternVIT-6B as a powerful image encoder. We have curated high-quality data from the chemical domain, including molecules, reaction formulas, and chemistry examination data, and compiled these into a bilingual multimodal question-answering dataset. We test the performance of our model on multiple open-source benchmarks and three custom evaluation sets. Experimental results demonstrate that our model achieves excellent performance, securing state-of-the-art results in five out of six involved tasks. Our model can be found at https://huggingface.co/AI4Chem/ChemVLM-26B.

We report the measurement of the electric dipole moment of aluminum monochloride (AlCl) using a cryogenic buffer-gas beam source. Our measurements provide values for the dipole moments of the two lowest vibrational states of the X^1Sigma^+ and the A^1Pi electronic states. We also show that spin-orbit coupling with an extended number of spin states is essential in the ab initio calculation to correctly describe both the dipole moment and the Te energy of AlCl. We further lay out the implications of these results for astrophysical models of stellar and planetary evolution that have used a substitute value for the dipole moment of AlCl until now.

We provide here a dataset for tasks related to natural language understanding and natural language inference. The dataset contains logical puzzles in natural language from three domains: comparing puzzles, knighs and knaves, and zebra puzzles. Each puzzle is associated with the entire set of atomic questions that can be generated based on the relations and individuals occurring in the text. For each question we provide the correct answer: entailment, contradiction or ambiguity. The answer's correctness is verified against theorem provers. Good puzzles have two properties: (i) each piece of information is necessary and (ii) no unnecessary information is provided. These properties make puzzles interesting candidates for machine comprehension tasks.

Understanding where elements were formed has been a key goal in astrophysics for nearly a century, with answers involving cosmology, stellar burning, and cosmic explosions. Since 1957, the origin of the heaviest elements (formed via the rapid neutron capture process; r-process) has remained a mystery, identified as a key question to answer this century by the US National Research Council. With the advent of gravitational wave astronomy and recent measurements by the James Webb Space Telescope we now know that neutron star mergers are a key site of heavy element nucleosynthesis. We must now understand the heavy element yield of these events as well as mapping when these mergers occurred back through cosmic time, currently thought to peak when the universe was half its current age. This requires an extremely sensitive ultraviolet, optical, and infrared telescope which can respond rapidly to external discoveries of neutron star mergers. We here describe how the Habitable Worlds Observatory can provide the first complete answer to one of the questions of the century.

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 SynKB, an open-source, automatically extracted knowledge base of chemical synthesis protocols. Similar to proprietary chemistry databases such as Reaxsys, SynKB allows chemists to retrieve structured knowledge about synthetic procedures. By taking advantage of recent advances in natural language processing for procedural texts, SynKB supports more flexible queries about reaction conditions, and thus has the potential to help chemists search the literature for conditions used in relevant reactions as they design new synthetic routes. Using customized Transformer models to automatically extract information from 6 million synthesis procedures described in U.S. and EU patents, we show that for many queries, SynKB has higher recall than Reaxsys, while maintaining high precision. We plan to make SynKB available as an open-source tool; in contrast, proprietary chemistry databases require costly subscriptions.

The measured neutron flux from the Moons south polar region shows evidence of locally enhanced hydrogen concentrations, likely in the form of water ice, within most permanently shadowed regions (PSR), poleward of 77 deg S latitude. Results are consistent with the original findings of Watson et al, 1961, which found that the PSRs cryogenic surfaces create exclusive conditions for the sequestration of water ice, due to their extremely low sublimation rates. Widespread PSR hydrogenation is demonstrated in several studies by showing that the contrasting PSR area distribution is being instrumentally blurred. The PSRs expected hydrogen observations are correlated by their area fraction of the fixed 30 km diameter footprint area of the Collimated Sensor for Epithermal Neutrons (CSETN), which is part of the Lunar Exploration Neutron Detector (LEND) onboard the Lunar Reconnaissance Orbiter (LRO). The correlation indicates that the PSRs are similarly hydrogenated, with an expected concentration = 0.27 wt%, relative to that of the anhydrous reference terrain (lower bounds). Hydrogen concentrations are demonstrated to be correlated to maximum temperature distributions within the basins of Haworth, Shoemaker and Faustini PSRs. Cabeus-1 PSR shows an anomalously enhanced hydrogen concentration indicating a second process contributes to its hydrogen budget. Results are consistent with ongoing processes that introduce volatiles to the surface including outgassing, solar wind production with regolith silicates, and mixing from small scale meteor impacts and diurnal temperature variation. We validate the bandpass filter used to subtract CSETNs detection of uncollimated neutrons with profiles of several PSRs neutron suppression before and after processing. Keywords: Moon, Epithermal Neutron, Hydrogen, Water, Ice, Volatiles, LRO, LEND, Diviner, LOLA

Large Language Models (LLMs) achieve superior performance through training-time scaling, and test-time scaling further enhances their capabilities by conducting effective reasoning during inference. However, as the scale of reasoning increases, existing test-time scaling methods suffer from accumulated historical information, which not only wastes computational resources but also interferes with effective reasoning. To address this issue, we observe that complex reasoning progress is often achieved by solving a sequence of independent subquestions, each being self-contained and verifiable. These subquestions are essentially atomic questions, relying primarily on their current state rather than accumulated history, similar to the memoryless transitions in a Markov process. Based on this observation, we propose Atom of Thoughts (AoT), where each state transition in the reasoning process consists of decomposing the current question into a dependency-based directed acyclic graph and contracting its subquestions, forming a new atomic question state. This iterative decomposition-contraction process continues until reaching directly solvable atomic questions, naturally realizing Markov transitions between question states. Furthermore, these atomic questions can be seamlessly integrated into existing test-time scaling methods, enabling AoT to serve as a plug-in enhancement for improving reasoning capabilities. Experiments across six benchmarks demonstrate the effectiveness of AoT both as a standalone framework and a plug-in enhancement. Notably, on HotpotQA, when applied to gpt-4o-mini, AoT achieves an 80.6% F1 score, surpassing o3-mini by 3.4% and DeepSeek-R1 by 10.6%. The code will be available at https://github.com/qixucen/atom.

Interior models of gas giants in the Solar System traditionally assume a fully convective molecular hydrogen envelope. However, recent observations from the Juno mission suggest a possible depletion of alkali metals in Jupiter's molecular hydrogen envelope, indicating that a stable radiative layer could exist at the kilobar level. Recent studies propose that deep stable layers help reconcile various Jupiter observations, including its atmospheric water and CO abundances and the depth of its zonal winds. However, opacity tables used to infer stable layers are often outdated and incomplete, leaving the precise molecular hydrogen envelope composition required for a deep radiative zone uncertain. In this paper, we determine atmospheric compositions that can lead to the formation of a radiative zone at the kilobar level in Jupiter and Saturn today. We computed radiative opacity tables covering pressures up to 10^5 bar, including the most abundant molecules present in the gas giants of the Solar System, as well as contributions from free electrons, metal hydrides, oxides, and atomic species, using the most up-to-date line lists published in the literature. These tables were used to calculate Rosseland-mean opacities for the molecular hydrogen envelopes of Jupiter and Saturn, which were then compared to the critical mean opacity required to maintain convection. We find that the presence of a radiative zone is controlled by the existence of K, Na, and NaH in the atmosphere of Jupiter and Saturn. For Jupiter, the elemental abundance of K and Na must be less than sim 10^{-3} times solar to form a radiative zone. In contrast, for Saturn, the required abundance for K and Na is below sim 10^{-4} times solar.

In this work, we present the ChemNLP library that can be used for 1) curating open access datasets for materials and chemistry literature, developing and comparing traditional machine learning, transformers and graph neural network models for 2) classifying and clustering texts, 3) named entity recognition for large-scale text-mining, 4) abstractive summarization for generating titles of articles from abstracts, 5) text generation for suggesting abstracts from titles, 6) integration with density functional theory dataset for identifying potential candidate materials such as superconductors, and 7) web-interface development for text and reference query. We primarily use the publicly available arXiv and Pubchem datasets but the tools can be used for other datasets as well. Moreover, as new models are developed, they can be easily integrated in the library. ChemNLP is available at the websites: https://github.com/usnistgov/chemnlp and https://jarvis.nist.gov/jarvischemnlp.

Large Language Models (LLMs) with strong abilities in natural language processing tasks have emerged and have been rapidly applied in various kinds of areas such as science, finance and software engineering. However, the capability of LLMs to advance the field of chemistry remains unclear. In this paper,we establish a comprehensive benchmark containing 8 practical chemistry tasks, including 1) name prediction, 2) property prediction, 3) yield prediction, 4) reaction prediction, 5) retrosynthesis (prediction of reactants from products), 6)text-based molecule design, 7) molecule captioning, and 8) reagent selection. Our analysis draws on widely recognized datasets including BBBP, Tox21, PubChem, USPTO, and ChEBI, facilitating a broad exploration of the capacities of LLMs within the context of practical chemistry. Three GPT models (GPT-4, GPT-3.5,and Davinci-003) are evaluated for each chemistry task in zero-shot and few-shot in-context learning settings with carefully selected demonstration examples and specially crafted prompts. The key results of our investigation are 1) GPT-4 outperforms the other two models among the three evaluated; 2) GPT models exhibit less competitive performance in tasks demanding precise understanding of molecular SMILES representation, such as reaction prediction and retrosynthesis;3) GPT models demonstrate strong capabilities in text-related explanation tasks such as molecule captioning; and 4) GPT models exhibit comparable or better performance to classical machine learning models when applied to chemical problems that can be transformed into classification or ranking tasks, such as property prediction, and yield prediction.

Science and Engineering fairs offer K-12 students opportunities to engage with authentic STEM practices. Particularly, students are given the chance to experience authentic and open inquiry processes, by defining which themes, questions and approaches will guide their scientific endeavors. In this study, we analyzed data from over 5,000 projects presented at a nationwide science fair in Brazil over the past 20 years using topic modeling to identify the main topics that have driven students' inquiry and design. Our analysis identified a broad range of topics being explored, with significant variations over time, region, and school setting. We argue those results and proposed methodology can not only support further research in the context of science fairs, but also inform instruction and design of contexts-specific resources to support students in open inquiry experiences in different settings.

Large Language Models (LLMs) stand at the forefront of a number of Natural Language Processing (NLP) tasks. Despite the widespread adoption of LLMs in NLP, much of their potential in broader fields remains largely unexplored, and significant limitations persist in their design and implementation. Notably, LLMs struggle with structured data, such as graphs, and often falter when tasked with answering domain-specific questions requiring deep expertise, such as those in biology and chemistry. In this paper, we explore a fundamental question: Can LLMs effectively handle molecule prediction tasks? Rather than pursuing top-tier performance, our goal is to assess how LLMs can contribute to diverse molecule tasks. We identify several classification and regression prediction tasks across six standard molecule datasets. Subsequently, we carefully design a set of prompts to query LLMs on these tasks and compare their performance with existing Machine Learning (ML) models, which include text-based models and those specifically designed for analysing the geometric structure of molecules. Our investigation reveals several key insights: Firstly, LLMs generally lag behind ML models in achieving competitive performance on molecule tasks, particularly when compared to models adept at capturing the geometric structure of molecules, highlighting the constrained ability of LLMs to comprehend graph data. Secondly, LLMs show promise in enhancing the performance of ML models when used collaboratively. Lastly, we engage in a discourse regarding the challenges and promising avenues to harness LLMs for molecule prediction tasks. The code and models are available at https://github.com/zhiqiangzhongddu/LLMaMol.

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

Naturally occurring information-seeking questions often contain questionable assumptions -- assumptions that are false or unverifiable. Questions containing questionable assumptions are challenging because they require a distinct answer strategy that deviates from typical answers for information-seeking questions. For instance, the question "When did Marie Curie discover Uranium?" cannot be answered as a typical "when" question without addressing the false assumption "Marie Curie discovered Uranium". In this work, we propose (QA)^2 (Question Answering with Questionable Assumptions), an open-domain evaluation dataset consisting of naturally occurring search engine queries that may or may not contain questionable assumptions. To be successful on (QA)^2, systems must be able to detect questionable assumptions and also be able to produce adequate responses for both typical information-seeking questions and ones with questionable assumptions. Through human rater acceptability on end-to-end QA with (QA)^2, we find that current models do struggle with handling questionable assumptions, leaving substantial headroom for progress.

With the development of computer-assisted techniques, research communities including biochemistry and deep learning have been devoted into the drug discovery field for over a decade. Various applications of deep learning have drawn great attention in drug discovery, such as molecule generation, molecular property prediction, retrosynthesis prediction, and reaction prediction. While most existing surveys only focus on one of the applications, limiting the view of researchers in the community. In this paper, we present a comprehensive review on the aforementioned four aspects, and discuss the relationships among different applications. The latest literature and classical benchmarks are presented for better understanding the development of variety of approaches. We commence by summarizing the molecule representation format in these works, followed by an introduction of recent proposed approaches for each of the four tasks. Furthermore, we review a variety of commonly used datasets and evaluation metrics and compare the performance of deep learning-based models. Finally, we conclude by identifying remaining challenges and discussing the future trend for deep learning methods in drug discovery.

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.

Understanding the origin(s) of life (OoL) is a fundamental challenge for science in the 21st century. Research on OoL spans many disciplines, including chemistry, physics, biology, planetary sciences, computer science, mathematics and philosophy. The sheer number of different scientific perspectives relevant to the problem has resulted in the coexistence of diverse tools, techniques, data, and software in OoL studies. This has made communication between the disciplines relevant to the OoL extremely difficult because the interpretation of data, analyses, or standards of evidence can vary dramatically. Here, we hope to bridge this wide field of study by providing common ground via the consolidation of tools and techniques rather than positing a unifying view on how life emerges. We review the common tools and techniques that have been used significantly in OoL studies in recent years. In particular, we aim to identify which information is most relevant for comparing and integrating the results of experimental analyses into mathematical and computational models. This review aims to provide a baseline expectation and understanding of technical aspects of origins research, rather than being a primer on any particular topic. As such, it spans broadly -- from analytical chemistry to mathematical models -- and highlights areas of future work that will benefit from a multidisciplinary approach to tackling the mystery of life's origin. Ultimately, we hope to empower a new generation of OoL scientists by reviewing how they can investigate life's origin, rather than dictating how to think about the problem.

Information extraction and textual comprehension from materials literature are vital for developing an exhaustive knowledge base that enables accelerated materials discovery. Language models have demonstrated their capability to answer domain-specific questions and retrieve information from knowledge bases. However, there are no benchmark datasets in the materials domain that can evaluate the understanding of the key concepts by these language models. In this work, we curate a dataset of 650 challenging questions from the materials domain that require the knowledge and skills of a materials student who has cleared their undergraduate degree. We classify these questions based on their structure and the materials science domain-based subcategories. Further, we evaluate the performance of GPT-3.5 and GPT-4 models on solving these questions via zero-shot and chain of thought prompting. It is observed that GPT-4 gives the best performance (~62% accuracy) as compared to GPT-3.5. Interestingly, in contrast to the general observation, no significant improvement in accuracy is observed with the chain of thought prompting. To evaluate the limitations, we performed an error analysis, which revealed conceptual errors (~64%) as the major contributor compared to computational errors (~36%) towards the reduced performance of LLMs. We hope that the dataset and analysis performed in this work will promote further research in developing better materials science domain-specific LLMs and strategies for information extraction.

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

This paper introduces MedMCQA, a new large-scale, Multiple-Choice Question Answering (MCQA) dataset designed to address real-world medical entrance exam questions. More than 194k high-quality AIIMS \& NEET PG entrance exam MCQs covering 2.4k healthcare topics and 21 medical subjects are collected with an average token length of 12.77 and high topical diversity. Each sample contains a question, correct answer(s), and other options which requires a deeper language understanding as it tests the 10+ reasoning abilities of a model across a wide range of medical subjects \& topics. A detailed explanation of the solution, along with the above information, is provided in this study.

Current benchmarks for evaluating the chemical reasoning capabilities of Large Language Models (LLMs) are limited by oversimplified tasks, lack of process-level evaluation, and misalignment with expert-level chemistry skills. To address these issues, we introduce SUPERChem, a benchmark of 500 expert-curated reasoning-intensive chemistry problems, covering diverse subfields and provided in both multimodal and text-only formats. Original content and an iterative curation pipeline eliminate flawed items and mitigate data contamination. Each problem is paired with an expert-authored solution path, enabling Reasoning Path Fidelity (RPF) scoring to evaluate reasoning quality beyond final-answer accuracy. Evaluations against a human baseline of 40.3% accuracy show that even the best-performing model, GPT-5 (High), reaches only 38.5%, followed closely by Gemini 2.5 Pro (37.9%) and DeepSeek-V3.1-Think (37.3%). SUPERChem elicits multi-step, multimodal reasoning, reveals model-dependent effects of visual information, and distinguishes high-fidelity reasoners from heuristic ones. By providing a challenging benchmark and a reliable evaluation framework, SUPERChem aims to facilitate the advancement of LLMs toward expert-level chemical intelligence. The dataset of the benchmark is available at https://huggingface.co/datasets/ZehuaZhao/SUPERChem.

Large-scale pre-training methodologies for chemical language models represent a breakthrough in cheminformatics. These methods excel in tasks such as property prediction and molecule generation by learning contextualized representations of input tokens through self-supervised learning on large unlabeled corpora. Typically, this involves pre-training on unlabeled data followed by fine-tuning on specific tasks, reducing dependence on annotated datasets and broadening chemical language representation understanding. This paper introduces a large encoder-decoder chemical foundation models pre-trained on a curated dataset of 91 million SMILES samples sourced from PubChem, which is equivalent to 4 billion of molecular tokens. The proposed foundation model supports different complex tasks, including quantum property prediction, and offer flexibility with two main variants (289M and 8times289M). Our experiments across multiple benchmark datasets validate the capacity of the proposed model in providing state-of-the-art results for different tasks. We also provide a preliminary assessment of the compositionality of the embedding space as a prerequisite for the reasoning tasks. We demonstrate that the produced latent space is separable compared to the state-of-the-art with few-shot learning capabilities.

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.

The present study aims to explore the capabilities of Language Models (LMs) in tackling high-stakes multiple-choice tests, represented here by the Exame Nacional do Ensino M\'edio (ENEM), a multidisciplinary entrance examination widely adopted by Brazilian universities. This exam poses challenging tasks for LMs, since its questions may span into multiple fields of knowledge, requiring understanding of information from diverse domains. For instance, a question may require comprehension of both statistics and biology to be solved. This work analyzed responses generated by GPT-3.5 and GPT-4 models for questions presented in the 2009-2017 exams, as well as for questions of the 2022 exam, which were made public after the training of the models was completed. Furthermore, different prompt strategies were tested, including the use of Chain-of-Thought (CoT) prompts to generate explanations for answers. On the 2022 edition, the best-performing model, GPT-4 with CoT, achieved an accuracy of 87%, largely surpassing GPT-3.5 by 11 points. The code and data used on experiments are available at https://github.com/piresramon/gpt-4-enem.

Molecular hydrogen (H_2) is by far the most abundant molecule in the Universe. However, due to the low emissivity of H_2, carbon monoxide (CO) is widely used instead to trace molecular gas in galaxies. The relative abundances of these molecules is expected to depend on both physical (e.g., density) and chemical (e.g., metal enrichment) properties of the gas, making direct measurements in diverse environments crucial. We present a systematic search for CO in absorption toward 34 stars behind H_2 gas in the Magellanic Clouds using the Hubble Space Telescope. We report the first two definitive detections of CO absorption in the Large Magellanic Cloud (LMC) and one in the Small Magellanic Cloud (SMC), along with stringent upper limits for the remaining sightlines. Non-detections of CO are consistent with models of low thermal pressures and/or low metallicities while detections at the lower metallicities of the Magellanic Clouds require higher thermal pressures, P_{rm th}=10^5-10^6,K,cm^{-3} than detections the Milky Way at similar N({rm H_2}). Notably, the high density derived from the rotational excitation of CO towards SK,143 in the SMC suggests full molecularization of CO in the absorbing cloud, with CO/H_2 = 8.3^{+2.0}_{-1.6}times10^{-5} consistent with the standard ratio (3.2times10^{-4}) measured in dense molecular gas in the Milky Way, scaled to the SMC's 0.2,Z_{odot} metallicity.

Machine learning (ML) models hold the promise of transforming atomic simulations by delivering quantum chemical accuracy at a fraction of the computational cost. Realization of this potential would enable high-throughout, high-accuracy molecular screening campaigns to explore vast regions of chemical space and facilitate ab initio simulations at sizes and time scales that were previously inaccessible. However, a fundamental challenge to creating ML models that perform well across molecular chemistry is the lack of comprehensive data for training. Despite substantial efforts in data generation, no large-scale molecular dataset exists that combines broad chemical diversity with a high level of accuracy. To address this gap, Meta FAIR introduces Open Molecules 2025 (OMol25), a large-scale dataset composed of more than 100 million density functional theory (DFT) calculations at the omegaB97M-V/def2-TZVPD level of theory, representing billions of CPU core-hours of compute. OMol25 uniquely blends elemental, chemical, and structural diversity including: 83 elements, a wide-range of intra- and intermolecular interactions, explicit solvation, variable charge/spin, conformers, and reactive structures. There are ~83M unique molecular systems in OMol25 covering small molecules, biomolecules, metal complexes, and electrolytes, including structures obtained from existing datasets. OMol25 also greatly expands on the size of systems typically included in DFT datasets, with systems of up to 350 atoms. In addition to the public release of the data, we provide baseline models and a comprehensive set of model evaluations to encourage community engagement in developing the next-generation ML models for molecular chemistry.

We present a novel method for obtaining high-quality, domain-targeted multiple choice questions from crowd workers. Generating these questions can be difficult without trading away originality, relevance or diversity in the answer options. Our method addresses these problems by leveraging a large corpus of domain-specific text and a small set of existing questions. It produces model suggestions for document selection and answer distractor choice which aid the human question generation process. With this method we have assembled SciQ, a dataset of 13.7K multiple choice science exam questions (Dataset available at http://allenai.org/data.html). We demonstrate that the method produces in-domain questions by providing an analysis of this new dataset and by showing that humans cannot distinguish the crowdsourced questions from original questions. When using SciQ as additional training data to existing questions, we observe accuracy improvements on real science exams.

We present two new interatomic potentials for platinum (Pt) in angular-dependent potential (ADP) and modified Tersoff (MT) formats. Both potentials have been trained on a reference database of first-principles calculations without using experimental data. The properties of Pt predicted by the ADP and MT potentials agree better with DFT calculations and experimental data than the potentials available in the literature. Future applications of the MT model to mixed-bonding metal-covalent systems are discussed.

Large language models (LLMs) are increasingly considered as tutoring aids in science education. Yet their readiness for unsupervised use in undergraduate instruction remains uncertain, as reliable teaching requires more than fluent recall: it demands consistent, principle-grounded reasoning. Thermodynamics, with its compact laws and subtle distinctions between state and path functions, reversibility, and entropy, provides an ideal testbed for evaluating such capabilities. Here we present UTQA, a 50-item undergraduate thermodynamics question answering benchmark, covering ideal-gas processes, reversibility, and diagram interpretation. No leading 2025-era model exceeded our 95\% competence threshold: the best LLMs achieved 82\% accuracy, with text-only items performing better than image reasoning tasks, which often fell to chance levels. Prompt phrasing and syntactic complexity showed modest to little correlation with performance. The gap concentrates in finite-rate/irreversible scenarios and in binding visual features to thermodynamic meaning, indicating that current LLMs are not yet suitable for unsupervised tutoring in this domain.

Although large language models (LLMs) have significant potential to advance chemical discovery, current LLMs lack core chemical knowledge, produce unreliable reasoning trajectories, and exhibit suboptimal performance across diverse chemical tasks. To address these challenges, we propose Chem-R, a generalizable Chemical Reasoning model designed to emulate the deliberative processes of chemists. Chem-R is trained through a three-phase framework that progressively builds advanced reasoning capabilities, including: 1) Chemical Foundation Training, which establishes core chemical knowledge. 2) Chemical Reasoning Protocol Distillation, incorporating structured, expert-like reasoning traces to guide systematic and reliable problem solving. 3) Multi-task Group Relative Policy Optimization that optimizes the model for balanced performance across diverse molecular- and reaction-level tasks. This structured pipeline enables Chem-R to achieve state-of-the-art performance on comprehensive benchmarks, surpassing leading large language models, including Gemini-2.5-Pro and DeepSeek-R1, by up to 46% on molecular tasks and 66% on reaction tasks. Meanwhile, Chem-R also consistently outperforms the existing chemical foundation models across both molecular and reaction level tasks. These results highlight Chem-R's robust generalization, interpretability, and potential as a foundation for next-generation AI-driven chemical discovery.

We performed a uniform and detailed abundance analysis of 12 refractory elements (Na, Mg, Al, Si, Ca, Ti, Cr, Ni, Co, Sc, Mn, and V) for a sample of 257 G- and K-type evolved stars from the CORALIE planet search program. To date, only one of these stars is known to harbor a planetary companion. We aimed to characterize this large sample of evolved stars in terms of chemical abundances and kinematics, thus setting a solid base for further analysis of planetary properties around giant stars. This sample, being homogeneously analyzed, can be used as a comparison sample for other planet-related studies, as well as for different type of studies related to stellar and Galaxy astrophysics. The abundances of the chemical elements were determined using an LTE abundance analysis relative to the Sun, with the spectral synthesis code MOOG and a grid of Kurucz ATLAS9 atmospheres. To separate the Galactic stellar populations both a purely kinematical approach and a chemical method were applied. We confirm the overabundance of Na in giant stars compared to the field FGK dwarfs. This enhancement might have a stellar evolutionary character, but departures from LTE may also produce a similar enhancement. Our chemical separation of stellar populations also suggests a "gap" in metallicity between the thick-disk and high-alpha metal-rich stars, as previously observed in dwarfs sample from HARPS. The present sample, as most of the giant star samples, also suffers from the B - V colour cut-off, which excludes low-log g stars with high metallicities, and high-logg star with low-[Fe/H]. For future studies of planet occurrence dependence on stellar metallicity around these evolved stars we suggest to use a sub-sample of stars in a "cut-rectangle" in the logg - [Fe/H] diagram to overcome the aforementioned issue.

The advent of artificial intelligence (AI) has enabled a comprehensive exploration of materials for various applications. However, AI models often prioritize frequently encountered materials in the scientific literature, limiting the selection of suitable candidates based on inherent physical and chemical properties. To address this imbalance, we have generated a dataset of 1,494,017 natural language-material paragraphs based on combined OQMD, Materials Project, JARVIS, COD and AFLOW2 databases, which are dominated by ab initio calculations and tend to be much more evenly distributed on the periodic table. The generated text narratives were then polled and scored by both human experts and ChatGPT-4, based on three rubrics: technical accuracy, language and structure, and relevance and depth of content, showing similar scores but with human-scored depth of content being the most lagging. The merger of multi-modality data sources and large language model (LLM) holds immense potential for AI frameworks to help the exploration and discovery of solid-state materials for specific applications.

Recent observations by JWST have revealed supersolar ^{14}N abundances in galaxies at very high redshift. On the other hand, these galaxies show subsolar metallicity. The observed N/O ratios are difficult to reproduce in the framework of chemical evolution models for the Milky Way. Our aim is to reproduce these high N/O ratios with chemical evolution models assuming different histories of star formation triggering galactic winds coupled with detailed nucleosynthesis prescriptions for ^{14}N, ^{12}C, ^{16}O and ^{56}Fe. We compute several models for small galaxies (10^{9} - 10^{10} M_{odot}) with high star formation efficiency and strong galactic winds. These winds are assumed to be differential, carrying out mainly the products of the explosion of core-collapse supernovae. We find that only models with high star formation rates, normal initial mass function, and differential galactic winds can reproduce the observed chemical abundances. We also find that with the same assumptions about star formation and galactic winds, but with a very rapid formation resulting from fast gas infall, we can also reproduce the estimated ages of these objects. We find no necessity to invoke peculiar nucleosynthesis from Population III stars, very massive stars and supermassive stars.

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

Recent JWST observations with NIRCam and MIRI of the ultra-short-period super-Earth 55 Cancri e indicate a possible volatile atmosphere surrounding the planet. Previous analysis of the NIRCam spectra suggested potential absorption features from CO2 or CO and significant sub-weekly variability. The MIRI low-resolution spectrum does not contain substantial features but was found to be consistent with effective heat redistribution models. In this work, we computed a grid of over 25000 self-consistent 1D forward models incorporating H-N-O-C-S-P-Si-Ti equilibrium chemistry and assessed plausible atmospheric compositions based on the current JWST data. Despite exhaustive analysis, the composition and properties of the atmosphere remain elusive. While our results statistically favour a global, hydrogen-free, nitrogen-dominated atmosphere enriched in PO and CO2, various alternative compositions, including H2O-,CO-, PH3-, or Si-bearing remain viable explanations. Unconstrained heat redistribution efficiency and absolute NIRCam flux are among the largest sources of uncertainty in our analysis. We also find that the heat redistribution factor and surface pressure are highly degenerate with atmospheric composition, and that these parameters cannot be independently constrained using current JWST observations. Furthermore, we show that the observed variability may arise from dynamic interactions between the atmosphere and an underlying magma ocean, driving rapid shifts in atmospheric chemistry and thermal emission. Our results highlight the importance of using self-consistent forward models when analysing novel JWST spectra with limited signal-to-noise ratios -- such as those of 55 Cancri e -- as it allows for a more comprehensive evaluation of potential atmospheric scenarios while also being less sensitive to subtle spectral differences than retrievals...

We introduce a high-quality dataset that contains 3,397 samples comprising (i) multiple choice questions, (ii) answers (including distractors), and (iii) their source documents, from the educational domain. Each question is phrased in two forms, normal and close. Correct answers are linked to source documents with sentence-level annotations. Thus, our versatile dataset can be used for both question and distractor generation, as well as to explore new challenges such as question format conversion. Furthermore, 903 questions are accompanied by their cognitive complexity level as per Bloom's taxonomy. All questions have been generated by educational experts rather than crowd workers to ensure they are maintaining educational and learning standards. Our analysis and experiments suggest distinguishable differences between our dataset and commonly used ones for question generation for educational purposes. We believe this new dataset can serve as a valuable resource for research and evaluation in the educational domain. The dataset and baselines will be released to support further research in question generation.

Making analogies is fundamental to cognition. Proportional analogies, which consist of four terms, are often used to assess linguistic and cognitive abilities. For instance, completing analogies like "Oxygen is to Gas as <blank> is to <blank>" requires identifying the semantic relationship (e.g., "type of") between the first pair of terms ("Oxygen" and "Gas") and finding a second pair that shares the same relationship (e.g., "Aluminum" and "Metal"). In this work, we introduce a 15K Multiple-Choice Question Answering (MCQA) dataset for proportional analogy completion and evaluate the performance of contemporary Large Language Models (LLMs) in various knowledge-enhanced prompt settings. Specifically, we augment prompts with three types of knowledge: exemplar, structured, and targeted. Our results show that despite extensive training data, solving proportional analogies remains challenging for current LLMs, with the best model achieving an accuracy of 55%. Notably, we find that providing targeted knowledge can better assist models in completing proportional analogies compared to providing exemplars or collections of structured knowledge.

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

A theoretical approach to describing transport of an entire ensemble of clusters with different sizes as a single species in gas has been developed. The major assumption is an existence of local partial chemical equilibrium between the clusters. It is shown that thermal diffusion emerges in the collective description as a significant factor even if it is negligible when transport of the original molecular species is considered. Analytical expressions for the effective diffusion and thermal diffusion coefficients at temperature, pressure, and chemical composition gradients have been derived. The theory has been applied to a technology of H2S conversion in a centrifugal plasma-chemical reactor and has made it possible to account for sulfur clusters in numerical process modeling.

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

The recent LLMs like GPT-4 and PaLM-2 have made tremendous progress in solving fundamental math problems like GSM8K by achieving over 90\% accuracy. However, their capabilities to solve more challenging math problems which require domain-specific knowledge (i.e. theorem) have yet to be investigated. In this paper, we introduce TheoremQA, the first theorem-driven question-answering dataset designed to evaluate AI models' capabilities to apply theorems to solve challenging science problems. \dataset is curated by domain experts containing 800 high-quality questions covering 350 theoremse.g. Taylor's theorem, Lagrange's theorem, Huffman coding, Quantum Theorem, Elasticity Theorem, etc from Math, Physics, EE\&CS, and Finance. We evaluate a wide spectrum of 16 large language and code models with different prompting strategies like Chain-of-Thoughts and Program-of-Thoughts. We found that GPT-4's capabilities to solve these problems are unparalleled, achieving an accuracy of 51\% with Program-of-Thoughts Prompting. All the existing open-sourced models are below 15\%, barely surpassing the random-guess baseline. Given the diversity and broad coverage of \dataset, we believe it can be used as a better benchmark to evaluate LLMs' capabilities to solve challenging science problems. The data and code are released in https://github.com/wenhuchen/TheoremQA.

Foundation models have shown remarkable success across scientific domains, yet their impact in chemistry remains limited due to the absence of diverse, large-scale, high-quality datasets that reflect the field's multifaceted nature. We present the ChemPile, an open dataset containing over 75 billion tokens of curated chemical data, specifically built for training and evaluating general-purpose models in the chemical sciences. The dataset mirrors the human learning journey through chemistry -- from educational foundations to specialized expertise -- spanning multiple modalities and content types including structured data in diverse chemical representations (SMILES, SELFIES, IUPAC names, InChI, molecular renderings), scientific and educational text, executable code, and chemical images. ChemPile integrates foundational knowledge (textbooks, lecture notes), specialized expertise (scientific articles and language-interfaced data), visual understanding (molecular structures, diagrams), and advanced reasoning (problem-solving traces and code) -- mirroring how human chemists develop expertise through diverse learning materials and experiences. Constructed through hundreds of hours of expert curation, the ChemPile captures both foundational concepts and domain-specific complexity. We provide standardized training, validation, and test splits, enabling robust benchmarking. ChemPile is openly released via HuggingFace with a consistent API, permissive license, and detailed documentation. We hope the ChemPile will serve as a catalyst for chemical AI, enabling the development of the next generation of chemical foundation models.

Accurate thermochemical data with sub-chemical accuracy (i.e., within pm1 kcal mol^{-1} from sufficiently accurate experimental or theoretical reference data) is essential for the development and improvement of computational chemistry methods. Challenging thermochemical properties such as heats of formation and total atomization energies (TAEs) are of particular interest because they rigorously test the ability of computational chemistry methods to accurately describe complex chemical transformations involving multiple bond rearrangements. Yet, existing thermochemical datasets that confidently reach this level of accuracy are limited in either size or scope. Datasets with highly accurate reference values include a small number of data points, and larger datasets provide less accurate data or only cover a narrow portion of the chemical space. The existing datasets are therefore insufficient for developing data-driven methods with predictive accuracy over a large chemical space. The Microsoft Research Accurate Chemistry Collection (MSR-ACC) will address this challenge. Here, it offers the MSR-ACC/TAE25 dataset of 76,879 total atomization energies obtained at the CCSD(T)/CBS level via the W1-F12 thermochemical protocol. The dataset is constructed to exhaustively cover chemical space for all elements up to argon by enumerating and sampling chemical graphs, thus avoiding bias towards any particular subspace of the chemical space (such as drug-like, organic, or experimentally observed molecules). With this first dataset in MSR-ACC, we enable data-driven approaches for developing predictive computational chemistry methods with unprecedented accuracy and scope.

Liquid nitrogen (LN2) is a long-time favorite for physics demonstrations, with a large repertoire of crowd-pleasing experiments that are cornerstones in outreach efforts. While R1 universities usually have a ready LN2 supply for their Physics, Chemistry, and Biology departments, K-12 and two-year college teachers often have to go to specialty suppliers to obtain LN2, and also need access to expensive storage equipment. Dry ice (solid CO2) is available at many super markets, and as such its suitability as a substitute for LN2 was explored, with the results discussed below. At 77K (-196{\deg}C) LN2 is considerably colder than dry ice at 195K (-78.5{\deg}C), however some demonstrations are still viable.

It is demonstrated that self-diffusion and shear viscosity data for the TIP4P/Ice water model reported recently [L. Baran, W. Rzysko and L. MacDowell, J. Chem. Phys. {\bf 158}, 064503 (2023)] obey the microscopic version of the Stokes-Einstein relation without the hydrodynamic diameter.

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

Computational methods that operate on three-dimensional molecular structure have the potential to solve important questions in biology and chemistry. In particular, deep neural networks have gained significant attention, but their widespread adoption in the biomolecular domain has been limited by a lack of either systematic performance benchmarks or a unified toolkit for interacting with molecular data. To address this, we present ATOM3D, a collection of both novel and existing benchmark datasets spanning several key classes of biomolecules. We implement several classes of three-dimensional molecular learning methods for each of these tasks and show that they consistently improve performance relative to methods based on one- and two-dimensional representations. The specific choice of architecture proves to be critical for performance, with three-dimensional convolutional networks excelling at tasks involving complex geometries, graph networks performing well on systems requiring detailed positional information, and the more recently developed equivariant networks showing significant promise. Our results indicate that many molecular problems stand to gain from three-dimensional molecular learning, and that there is potential for improvement on many tasks which remain underexplored. To lower the barrier to entry and facilitate further developments in the field, we also provide a comprehensive suite of tools for dataset processing, model training, and evaluation in our open-source atom3d Python package. All datasets are available for download from https://www.atom3d.ai .

We present a new probing dataset named PROST: Physical Reasoning about Objects Through Space and Time. This dataset contains 18,736 multiple-choice questions made from 14 manually curated templates, covering 10 physical reasoning concepts. All questions are designed to probe both causal and masked language models in a zero-shot setting. We conduct an extensive analysis which demonstrates that state-of-the-art pretrained models are inadequate at physical reasoning: they are influenced by the order in which answer options are presented to them, they struggle when the superlative in a question is inverted (e.g., most <-> least), and increasing the amount of pretraining data and parameters only yields minimal improvements. These results provide support for the hypothesis that current pretrained models' ability to reason about physical interactions is inherently limited by a lack of real world experience. By highlighting these limitations, we hope to motivate the development of models with a human-like understanding of the physical world.

When answering a question, humans utilize the information available across different modalities to synthesize a consistent and complete chain of thought (CoT). This process is normally a black box in the case of deep learning models like large-scale language models. Recently, science question benchmarks have been used to diagnose the multi-hop reasoning ability and interpretability of an AI system. However, existing datasets fail to provide annotations for the answers, or are restricted to the textual-only modality, small scales, and limited domain diversity. To this end, we present Science Question Answering (ScienceQA), a new benchmark that consists of ~21k multimodal multiple choice questions with a diverse set of science topics and annotations of their answers with corresponding lectures and explanations. We further design language models to learn to generate lectures and explanations as the chain of thought (CoT) to mimic the multi-hop reasoning process when answering ScienceQA questions. ScienceQA demonstrates the utility of CoT in language models, as CoT improves the question answering performance by 1.20% in few-shot GPT-3 and 3.99% in fine-tuned UnifiedQA. We also explore the upper bound for models to leverage explanations by feeding those in the input; we observe that it improves the few-shot performance of GPT-3 by 18.96%. Our analysis further shows that language models, similar to humans, benefit from explanations to learn from fewer data and achieve the same performance with just 40% of the data. The data and code are available at https://scienceqa.github.io.

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

We present GPQA, a challenging dataset of 448 multiple-choice questions written by domain experts in biology, physics, and chemistry. We ensure that the questions are high-quality and extremely difficult: experts who have or are pursuing PhDs in the corresponding domains reach 65% accuracy (74% when discounting clear mistakes the experts identified in retrospect), while highly skilled non-expert validators only reach 34% accuracy, despite spending on average over 30 minutes with unrestricted access to the web (i.e., the questions are "Google-proof"). The questions are also difficult for state-of-the-art AI systems, with our strongest GPT-4 based baseline achieving 39% accuracy. If we are to use future AI systems to help us answer very hard questions, for example, when developing new scientific knowledge, we need to develop scalable oversight methods that enable humans to supervise their outputs, which may be difficult even if the supervisors are themselves skilled and knowledgeable. The difficulty of GPQA both for skilled non-experts and frontier AI systems should enable realistic scalable oversight experiments, which we hope can help devise ways for human experts to reliably get truthful information from AI systems that surpass human capabilities.

The recent advances in neural language models have also been successfully applied to the field of chemistry, offering generative solutions for classical problems in molecular design and synthesis planning. These new methods have the potential to optimize laboratory operations and fuel a new era of data-driven automation in scientific discovery. However, specialized models are still typically required for each task, leading to the need for problem-specific fine-tuning and neglecting task interrelations. The main obstacle in this field is the lack of a unified representation between natural language and chemical representations, complicating and limiting human-machine interaction. Here, we propose a multi-domain, multi-task language model to solve a wide range of tasks in both the chemical and natural language domains. By leveraging multi-task learning, our model can handle chemical and natural language concurrently, without requiring expensive pre-training on single domains or task-specific models. Interestingly, sharing weights across domains remarkably improves our model when benchmarked against state-of-the-art baselines on single-domain and cross-domain tasks. In particular, sharing information across domains and tasks gives rise to large improvements in cross-domain tasks, the magnitude of which increase with scale, as measured by more than a dozen of relevant metrics. Our work suggests that such models can robustly and efficiently accelerate discovery in physical sciences by superseding problem-specific fine-tuning and enhancing human-model interactions.

The one-dimensional J_1-J_2 q-state Potts model is solved exactly for arbitrary q, based on using OpenAI's latest reasoning model o3-mini-high to exactly solve the q=3 case. The exact results provide insights to outstanding physical problems such as the stacking of atomic or electronic orders in layered materials and the formation of a T_c-dome-shaped phase often seen in unconventional superconductors. The work is anticipated to fuel both the research in one-dimensional frustrated magnets for recently discovered finite-temperature application potentials and the fast moving topic area of AI for sciences.

Large Language Models(LLMs) have demonstrated remarkable performance across various domains, yet their capabilities in molecular reasoning remain insufficiently explored. Current approaches tend to rely heavily on general-purpose prompting, which lacks domain-specific molecular semantics, while those that use fine-tuning strategies often face challenges with interpretability and reasoning depth. To address these issues, we introduce MolReasoner, a two-stage framework designed to transition LLMs from memorization towards chemical reasoning. First, we propose Mol-SFT, which initializes the model's reasoning abilities via synthetic Chain-of-Thought(CoT) samples generated by GPT-4o and verified for chemical accuracy. Subsequently, Mol-RL applies reinforcement learning with specialized reward functions designed explicitly to align chemical structures with linguistic descriptions, thereby enhancing molecular reasoning capabilities. Our approach notably enhances interpretability, improving the model 's molecular understanding and enabling better generalization. Extensive experiments demonstrate that MolReasoner outperforms existing methods, and marking a significant shift from memorization-based outputs to robust chemical reasoning.

Recent advances in Large Language Models (LLMs) have shown that their reasoning capabilities can be significantly improved through Reinforcement Learning with Verifiable Reward (RLVR), particularly in domains like mathematics and programming, where ground-truth correctness can be automatically evaluated. However, extending this success to other reasoning-intensive domains remains challenging due to the scarcity of high-quality, verifiable datasets and the high cost of human supervision. In this work, we introduce the Loong Project: an open-source framework for scalable synthetic data generation and verification across a diverse range of reasoning-intensive domains. The framework consists of two key components: (1) LoongBench, a curated seed dataset containing 8,729 human-vetted examples across 12 domains (e.g., Advanced Mathematics, Chemistry, Logic), each paired with executable code and rich metadata; and (2) LoongEnv, a modular synthetic data generation environment that supports multiple prompting strategies to produce new question-answer-code triples. Together, these components form an agent-environment loop that enables reinforcement learning, where an LLM-based agent is rewarded for generating Chain-of-Thought (CoT) solutions that align with code-executed answers. Empirically, we benchmark LoongBench on a broad suite of both open-source and proprietary LLMs to evaluate domain coverage and reveal performance bottlenecks. In addition, we conduct a comprehensive analysis of synthetic data generated by LoongEnv, examining correctness, difficulty, and diversity. Code and documentation are available at https://github.com/camel-ai/loong.

Large language models (LLMs) are introducing a paradigm shift in molecular discovery by enabling text-guided interaction with chemical spaces through natural language, symbolic notations, with emerging extensions to incorporate multi-modal inputs. To advance the new field of LLM for molecular discovery, this survey provides an up-to-date and forward-looking review of the emerging use of LLMs for two central tasks: molecule generation and molecule optimization. Based on our proposed taxonomy for both problems, we analyze representative techniques in each category, highlighting how LLM capabilities are leveraged across different learning settings. In addition, we include the commonly used datasets and evaluation protocols. We conclude by discussing key challenges and future directions, positioning this survey as a resource for researchers working at the intersection of LLMs and molecular science. A continuously updated reading list is available at https://github.com/REAL-Lab-NU/Awesome-LLM-Centric-Molecular-Discovery.

Large language models (LLMs) have recently demonstrated promising capabilities in chemistry tasks while still facing challenges due to outdated pretraining knowledge and the difficulty of incorporating specialized chemical expertise. To address these issues, we propose an LLM-based agent that synergistically integrates 137 external chemical tools created ranging from basic information retrieval to complex reaction predictions, and a dataset curation pipeline to generate the dataset ChemToolBench that facilitates both effective tool selection and precise parameter filling during fine-tuning and evaluation. We introduce a Hierarchical Evolutionary Monte Carlo Tree Search (HE-MCTS) framework, enabling independent optimization of tool planning and execution. By leveraging self-generated data, our approach supports step-level fine-tuning (FT) of the policy model and training task-adaptive PRM and ORM that surpass GPT-4o. Experimental evaluations demonstrate that our approach significantly improves performance in Chemistry QA and discovery tasks, offering a robust solution to integrate specialized tools with LLMs for advanced chemical applications. All datasets and code are available at https://github.com/AI4Chem/ChemistryAgent .

Machine learning techniques are essential tools to compute efficient, yet accurate, force fields for atomistic simulations. This approach has recently been extended to incorporate quantum computational methods, making use of variational quantum learning models to predict potential energy surfaces and atomic forces from ab initio training data. However, the trainability and scalability of such models are still limited, due to both theoretical and practical barriers. Inspired by recent developments in geometric classical and quantum machine learning, here we design quantum neural networks that explicitly incorporate, as a data-inspired prior, an extensive set of physically relevant symmetries. We find that our invariant quantum learning models outperform their more generic counterparts on individual molecules of growing complexity. Furthermore, we study a water dimer as a minimal example of a system with multiple components, showcasing the versatility of our proposed approach and opening the way towards larger simulations. Our results suggest that molecular force fields generation can significantly profit from leveraging the framework of geometric quantum machine learning, and that chemical systems represent, in fact, an interesting and rich playground for the development and application of advanced quantum machine learning tools.

The task of chemical reaction predictions (CRPs) plays a pivotal role in advancing drug discovery and material science. However, its effectiveness is constrained by the vast and uncertain chemical reaction space and challenges in capturing reaction selectivity, particularly due to existing methods' limitations in exploiting the data's inherent knowledge. To address these challenges, we introduce a data-curated self-feedback knowledge elicitation approach. This method starts from iterative optimization of molecular representations and facilitates the extraction of knowledge on chemical reaction types (RTs). Then, we employ adaptive prompt learning to infuse the prior knowledge into the large language model (LLM). As a result, we achieve significant enhancements: a 14.2% increase in retrosynthesis prediction accuracy, a 74.2% rise in reagent prediction accuracy, and an expansion in the model's capability for handling multi-task chemical reactions. This research offers a novel paradigm for knowledge elicitation in scientific research and showcases the untapped potential of LLMs in CRPs.

Multi-modal large language models (MLLMs) have demonstrated promising capabilities across various tasks by integrating textual and visual information to achieve visual understanding in complex scenarios. Despite the availability of several benchmarks aims to evaluating MLLMs in tasks from visual question answering to complex problem-solving, most focus predominantly on mathematics or general visual understanding tasks. This reveals a critical gap in current benchmarks, which often overlook the inclusion of other key scientific disciplines such as physics and chemistry. To address this gap, we meticulously construct a comprehensive benchmark, named VisScience, which is utilized to assess the multi-modal scientific reasoning across the three disciplines of mathematics, physics, and chemistry. This benchmark comprises 3,000 questions drawn from K12 education - spanning elementary school through high school - equally distributed across three disciplines, with 1,000 questions per discipline. The questions within VisScience span 21 distinct subjects and are categorized into five difficulty levels, offering a broad spectrum of topics within each discipline. With VisScience, we present a detailed evaluation of the performance of 25 representative MLLMs in scientific reasoning. Experimental results demonstrate that closed-source MLLMs generally outperform open-source models. The best performance observed include a 53.4\% accuracy in mathematics by Claude3.5-Sonnet, 38.2\% in physics by GPT-4o, and 47.0\% in chemistry by Gemini-1.5-Pro. These results underscore the strengths and limitations of MLLMs, suggesting areas for future improvement and highlighting the importance of developing models that can effectively handle the diverse demands of multi-modal scientific reasoning.

In this work, we explore two classes of density dependent relativistic mean-field models, their predictions of proton fractions at high densities and neutron star structure. We have used a metamodelling approach to these relativistic density functionals. We have generated a large ensemble of models with these classes and then applied constraints from theoretical and experimental nuclear physics and astrophysical observations. We find that both models produce similar equations of state and neutron star mass-radius sequences. But, their underlying compositions, denoted by the proton fraction in this case, are vastly different. This reinstates previous findings that information on composition gets masqueraded in beta-equilibrium. Additional observations of non-equilibrium phenomena are necessary to pin it down.

Quantum computers can be used to address molecular structure, materials science and condensed matter physics problems, which currently stretch the limits of existing high-performance computing resources. Finding exact numerical solutions to these interacting fermion problems has exponential cost, while Monte Carlo methods are plagued by the fermionic sign problem. These limitations of classical computational methods have made even few-atom molecular structures problems of practical interest for medium-sized quantum computers. Yet, thus far experimental implementations have been restricted to molecules involving only Period I elements. Here, we demonstrate the experimental optimization of up to six-qubit Hamiltonian problems with over a hundred Pauli terms, determining the ground state energy for molecules of increasing size, up to BeH2. This is enabled by a hardware-efficient variational quantum eigensolver with trial states specifically tailored to the available interactions in our quantum processor, combined with a compact encoding of fermionic Hamiltonians and a robust stochastic optimization routine. We further demonstrate the flexibility of our approach by applying the technique to a problem of quantum magnetism. Across all studied problems, we find agreement between experiment and numerical simulations with a noisy model of the device. These results help elucidate the requirements for scaling the method to larger systems, and aim at bridging the gap between problems at the forefront of high-performance computing and their implementation on quantum hardware.

We use new interior models of cold planets to investigate the mass-radius relationships of solid exoplanets, considering planets made primarily of iron, silicates, water, and carbon compounds. We find that the mass-radius relationships for cold terrestrial-mass planets of all compositions we considered follow a generic functional form that is not a simple power law: log_{10} R_s = k_1 + 1/3 log_{10}(M_s) - k_2 M_s^{k_3} for up to M_p approx 20 M_{oplus}, where M_s and R_s are scaled mass and radius values. This functional form arises because the common building blocks of solid planets all have equations of state that are well approximated by a modified polytrope of the form rho = rho_0 + c P^n. We find that highly detailed planet interior models, including temperature structure and phase changes, are not necessary to derive solid exoplanet bulk composition from mass and radius measurements. For solid exoplanets with no substantial atmosphere we have also found that: with 5% fractional uncertainty in planet mass and radius it is possible to distinguish among planets composed predominantly of iron or silicates or water ice but not more detailed compositions; with sim~5% uncertainty water ice planets with gtrsim 25% water by mass may be identified; the minimum plausible planet size for a given mass is that of a pure iron planet; and carbon planet mass-radius relationships overlap with those of silicate and water planets due to similar zero-pressure densities and equations of state. We propose a definition of "super Earths'' based on the clear distinction in radii between planets with significant gas envelopes and those without.

Despite their importance for determining the evolution of the Earth's atmosphere and surface conditions, the evolutionary histories of the Earth's atmospheric CO_2 abundance during the Archean eon and the Sun's activity are poorly constrained. In this study, we apply a state-of-the-art physical model for the upper atmosphere of the Archean Earth to study the effects of different atmospheric CO_2/N_2 mixing ratios and solar activity levels on the escape of the atmosphere to space. We find that unless CO_2 was a major constituent of the atmosphere during the Archean eon, enhanced heating of the thermosphere by the Sun's strong X-ray and ultraviolet radiation would have caused rapid escape to space. We derive lower limits on the atmospheric CO_2 abundance of approximately 40\% at 3.8~billion years ago, which is likely enough to counteract the faint young Sun and keep the Earth from being completely frozen. Furthermore, our results indicate that the Sun was most likely born as a slow to moderate {rotating young G-star} to prevent rapid escape, putting essential constraints on the Sun's activity evolution throughout the solar system's history. In case that there were yet unknown cooling mechanisms present in the Archean atmosphere, this could reduce our CO_2 stability limits, and it would allow a more active Sun.

People increasingly search online for answers to their medical questions but the rate at which medical questions are asked online significantly exceeds the capacity of qualified people to answer them. This leaves many questions unanswered or inadequately answered. Many of these questions are not unique, and reliable identification of similar questions would enable more efficient and effective question answering schema. COVID-19 has only exacerbated this problem. Almost every government agency and healthcare organization has tried to meet the informational need of users by building online FAQs, but there is no way for people to ask their question and know if it is answered on one of these pages. While many research efforts have focused on the problem of general question similarity, these approaches do not generalize well to domains that require expert knowledge to determine semantic similarity, such as the medical domain. In this paper, we show how a double fine-tuning approach of pretraining a neural network on medical question-answer pairs followed by fine-tuning on medical question-question pairs is a particularly useful intermediate task for the ultimate goal of determining medical question similarity. While other pretraining tasks yield an accuracy below 78.7% on this task, our model achieves an accuracy of 82.6% with the same number of training examples, an accuracy of 80.0% with a much smaller training set, and an accuracy of 84.5% when the full corpus of medical question-answer data is used. We also describe a currently live system that uses the trained model to match user questions to COVID-related FAQs.

Generative models are becoming a tool of choice for exploring the molecular space. These models learn on a large training dataset and produce novel molecular structures with similar properties. Generated structures can be utilized for virtual screening or training semi-supervised predictive models in the downstream tasks. While there are plenty of generative models, it is unclear how to compare and rank them. In this work, we introduce a benchmarking platform called Molecular Sets (MOSES) to standardize training and comparison of molecular generative models. MOSES provides a training and testing datasets, and a set of metrics to evaluate the quality and diversity of generated structures. We have implemented and compared several molecular generation models and suggest to use our results as reference points for further advancements in generative chemistry research. The platform and source code are available at https://github.com/molecularsets/moses.

Attempts to probe the atmospheres of rocky planets around M dwarfs present both promise and peril. While their favorable planet-to-star radius ratios enable searches for even thin secondary atmospheres, their high activity levels and high-energy outputs threaten atmosphere survival. Here, we present the 0.6--2.85\,mum transmission spectrum of the 1.1\,rm R_oplus, sim340\,K rocky planet TRAPPIST-1\,c obtained over two JWST NIRISS/SOSS transit observations. Each of the two spectra displays 100--500\,ppm signatures of stellar contamination. Despite being separated by 367\,days, the retrieved spot and faculae properties are consistent between the two visits, resulting in nearly identical transmission spectra. Jointly retrieving for stellar contamination and a planetary atmosphere reveals that our spectrum can rule out hydrogen-dominated, lesssim300times solar metallicity atmospheres with effective surface pressures down to 10\,mbar at the 3-sigma level. For high-mean molecular weight atmospheres, where O_2 or N_2 is the background gas, our spectrum disfavors partial pressures of more than sim10\,mbar for H_2O, CO, NH_3 and CH_4 at the 2-sigma level. Similarly, under the assumption of a 100\% H_2O, NH_3, CO, or CH_4 atmosphere, our spectrum disfavors thick, >1\,bar atmospheres at the 2-sigma level. These non-detections of spectral features are in line with predictions that even heavier, CO_2-rich, atmospheres would be efficiently lost on TRAPPIST-1\,c given the cumulative high-energy irradiation experienced by the planet. Our results further stress the importance of robustly accounting for stellar contamination when analyzing JWST observations of exo-Earths around M dwarfs, as well as the need for high-fidelity stellar models to search for the potential signals of thin secondary atmospheres.

TOI-836 is a ~2-3 Gyr K dwarf with an inner super Earth (R=1.7 R_oplus, P=3.8 d) and an outer mini Neptune (R=2.6 R_oplus, P=8.6 d). JWST/NIRSpec 2.8--5.2 mum transmission spectra are flat for both planets. We present Keck/NIRSPEC observations of escaping helium for super-Earth b, which shows no excess absorption in the 1083 nm triplet to deep limits (<0.2%), and mini-Neptune c, which shows strong (0.7%) excess absorption in both visits. These results demonstrate that planet c retains at least some primordial atmosphere, while planet b is consistent with having lost its entire primordial envelope. Self-consistent 1D radiative-hydrodynamic models of planet c reveal that the helium excess absorption signal is highly sensitive to metallicity: its equivalent width collapses by a factor of 13 as metallicity increases from 10x to 100x solar, and by a further factor of 12 as it increases to 200x solar. The observed equivalent width is 88\% the model prediction for 100x metallicity, suggesting an atmospheric metallicity similar to K2-18b and TOI-270d, the first two mini-Neptunes with detected absorption features in JWST transmission spectra. We highlight the helium triplet as a potentially powerful probe of atmospheric composition, with complementary strengths and weaknesses to atmospheric retrievals. The main strength is its extreme sensitivity to metallicity in the scientifically significant range of 10--200x solar, and the main weakness is the enormous model uncertainties in outflow suppression and confinement mechanisms, such as magnetic fields and stellar winds, which can suppress the signal by at least a factor of ~several.

Quantitative chemistry is central to modern chemical research, yet the ability of large language models (LLMs) to perform its rigorous, step-by-step calculations remains underexplored. To fill this blank, we propose QCBench, a Quantitative Chemistry oriented benchmark comprising 350 computational chemistry problems across 7 chemistry subfields, which contains analytical chemistry, bio/organic chemistry, general chemistry, inorganic chemistry, physical chemistry, polymer chemistry and quantum chemistry. To systematically evaluate the mathematical reasoning abilities of large language models (LLMs), they are categorized into three tiers: easy, medium, and difficult. Each problem, rooted in realistic chemical scenarios, is structured to prevent heuristic shortcuts and demand explicit numerical reasoning. QCBench enables fine-grained diagnosis of computational weaknesses, reveals model-specific limitations across difficulty levels, and lays the groundwork for future improvements such as domain-adaptive fine-tuning or multi-modal integration. Evaluations on 24 LLMs demonstrate a consistent performance degradation with increasing task complexity, highlighting the current gap between language fluency and scientific computation accuracy. Code for QCBench is available at https://github.com/jiaqingxie/QCBench.

Central to our understanding of chemical reactivity is the principle of mass conservation, which is fundamental for ensuring physical consistency, balancing equations, and guiding reaction design. However, data-driven computational models for tasks such as reaction product prediction rarely abide by this most basic constraint. In this work, we recast the problem of reaction prediction as a problem of electron redistribution using the modern deep generative framework of flow matching. Our model, FlowER, overcomes limitations inherent in previous approaches by enforcing exact mass conservation, thereby resolving hallucinatory failure modes, recovering mechanistic reaction sequences for unseen substrate scaffolds, and generalizing effectively to out-of-domain reaction classes with extremely data-efficient fine-tuning. FlowER additionally enables estimation of thermodynamic or kinetic feasibility and manifests a degree of chemical intuition in reaction prediction tasks. This inherently interpretable framework represents a significant step in bridging the gap between predictive accuracy and mechanistic understanding in data-driven reaction outcome prediction.

Retrieval-augmented generation (RAG) has emerged as a powerful framework for enhancing large language models (LLMs) with external knowledge, particularly in scientific domains that demand specialized and dynamic information. Despite its promise, the application of RAG in the chemistry domain remains underexplored, primarily due to the lack of high-quality, domain-specific corpora and well-curated evaluation benchmarks. In this work, we introduce ChemRAG-Bench, a comprehensive benchmark designed to systematically assess the effectiveness of RAG across a diverse set of chemistry-related tasks. The accompanying chemistry corpus integrates heterogeneous knowledge sources, including scientific literature, the PubChem database, PubMed abstracts, textbooks, and Wikipedia entries. In addition, we present ChemRAG-Toolkit, a modular and extensible RAG toolkit that supports five retrieval algorithms and eight LLMs. Using ChemRAG-Toolkit, we demonstrate that RAG yields a substantial performance gain -- achieving an average relative improvement of 17.4% over direct inference methods. We further conduct in-depth analyses on retriever architectures, corpus selection, and the number of retrieved passages, culminating in practical recommendations to guide future research and deployment of RAG systems in the chemistry domain. The code and data is available at https://chemrag.github.io.

Recent advancements in language models have started a new era of superior information retrieval and content generation, with embedding models playing an important role in optimizing data representation efficiency and performance. While benchmarks like the Massive Text Embedding Benchmark (MTEB) have standardized the evaluation of general domain embedding models, a gap remains in specialized fields such as chemistry, which require tailored approaches due to domain-specific challenges. This paper introduces a novel benchmark, the Chemical Text Embedding Benchmark (ChemTEB), designed specifically for the chemical sciences. ChemTEB addresses the unique linguistic and semantic complexities of chemical literature and data, offering a comprehensive suite of tasks on chemical domain data. Through the evaluation of 34 open-source and proprietary models using this benchmark, we illuminate the strengths and weaknesses of current methodologies in processing and understanding chemical information. Our work aims to equip the research community with a standardized, domain-specific evaluation framework, promoting the development of more precise and efficient NLP models for chemistry-related applications. Furthermore, it provides insights into the performance of generic models in a domain-specific context. ChemTEB comes with open-source code and data, contributing further to its accessibility and utility.