Multi-agent LLMs classify USPTO reactions and write verified SMIRKS rules, expanding a reaction taxonomy from 68 to 14,073 classes and matching proprietary classifiers on held-out and out-of-distribution data.
Are large language models superhuman chemists?arXiv preprint arXiv:2404.01475
6 Pith papers cite this work, alongside 19 external citations. Polarity classification is still indexing.
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ChemCoTBench-V2 is a new rule-verifiable benchmark with 5,620 samples across 18 tasks that evaluates LLM chemical reasoning traces using deterministic chemistry rules and reference traces rather than final answers alone.
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Sci-PRM is a tool-aware process reward model trained on the SCIPRM70K dataset to provide fine-grained supervision for scientific reasoning and shown to boost foundation models via Best-of-N selection and RL.
Hackathon submissions indicate LLMs are moving from general assistants toward composable multi-agent systems for structuring scientific knowledge and automating tasks in materials science and chemistry.
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Agentic generation of verifiable rules for deterministic, self-expanding reaction classification
Multi-agent LLMs classify USPTO reactions and write verified SMIRKS rules, expanding a reaction taxonomy from 68 to 14,073 classes and matching proprietary classifiers on held-out and out-of-distribution data.
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From Answers to States: Verifiable Process-Level Evaluation of Chemical Reasoning in Large Language Models
ChemCoTBench-V2 is a new rule-verifiable benchmark with 5,620 samples across 18 tasks that evaluates LLM chemical reasoning traces using deterministic chemistry rules and reference traces rather than final answers alone.
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Matter to Mechanism: A Benchmark for AI Co-Scientists in Materials and Battery Research
Introduces the Matter to Mechanism benchmark of 2,645 structured instances and a composite metric suite for evaluating AI co-scientists on problem-to-hypothesis reasoning in battery materials research.
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PolyReal: A Benchmark for Real-World Polymer Science Workflows
PolyReal benchmark shows leading MLLMs perform well on polymer knowledge reasoning but drop sharply on practical tasks like lab safety analysis and raw data extraction.
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SCI-PRM: A Tool Aware Process Reward Model for Scientific Reasoning Verification
Sci-PRM is a tool-aware process reward model trained on the SCIPRM70K dataset to provide fine-grained supervision for scientific reasoning and shown to boost foundation models via Best-of-N selection and RL.
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From Knowledge to Action: Outcomes of the 2025 Large Language Model (LLM) Hackathon for Applications in Materials Science and Chemistry
Hackathon submissions indicate LLMs are moving from general assistants toward composable multi-agent systems for structuring scientific knowledge and automating tasks in materials science and chemistry.