Chemical Reasoning in LLMs

LLM: Large Language Model

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11 papers6 papers in the last four weeks, with none the four weeks before. 0.0% of all new papers.

MolLean: A Process-Verifiable Language for Chemical Reasoning
Oct 14, 2026Jiatong Li, Yatao BianChemical Reasoning in LLMs Molecular Generation
National University of Singapore
ChemArgus: Automated Scientific Diagnostics for Lab-Grade Multimodal Chemistry Reasoning: A Frontier Benchmark
Oct 14, 2026Hanyao Guo, Mo Cui, Zihan Tan +21Chemical Reasoning in LLMs Scientific Reasoning in Language Models
Beyond Benchmark Accuracy: A Diagnostic Test for LLM Chemical Prediction
Oct 14, 2026Yanyi Su, Yu Zeng, Hongshuai Wang +3Chemical Reasoning in LLMs Retrosynthesis
State Key Laboratory of Physical Chemistry of Solid Surface, College of Chemistry and Chemical Engineering, Xiamen University, Xiamen, China · DP Technology, Beijing, China
Masked Diffusion Language Agents for Tool-Integrated Chemical Reasoning
Oct 9, 2026Mengdi Liu, Chenghao Jia, Hong Chang +1Chemical Reasoning in LLMs LLM Tool Use
State Key Laboratory of AI Safety, Institute of Computing Technology, CAS, China · University of Chinese Academy of Sciences (CAS), China
Latent JEPA: Abstract Future Prediction for Latent Reasoning in Chemistry
Oct 1, 2026Xinjian Zhao, Yaoyao Xu, Xuemin Chen +2Molecular Optimization Chemical Reasoning in LLMs
School of Data Science, The Chinese University of Hong Kong, Shenzhen · Shanghai Artificial Intelligence Laboratory
ChemOPD: Multi-Teacher On-Policy Distillation for Multi-Task Chemical Reasoning
Sep 27, 2026Yaoyao Xu, Xinjian Zhao, Xiaozhuang Song +2Chemical Reasoning in LLMs Reasoning Distillation
School of Data Science, The Chinese University of Hong Kong, Shenzhen · Shanghai Artificial Intelligence Laboratory
ChemDIRT: A Diversified Instruction, Representation, and Task Benchmark for Robust Chemistry-LLM Evaluation
Aug 21, 2026Eric Inae, Tim Gunn, Chris Bond +1Chemical Reasoning in LLMs LLM Evaluation
University of Notre Dame Notre Dame, Indiana, USA
Chemical Chain-of-Thought Functions as a Hallucination-Prone Molecular Scratchpad
Jul 23, 2026Jiatong Li, Yuxuan Ren, Weida Wang +2CoT Faithfulness Chemical Reasoning in LLMs
Blue Whale Lab, National University of Singapore · Fudan University · Hong Kong Polytechnic University
Grounded verification of chemical and materials reasoning: detection is the bottleneck
Jul 19, 2026Can Polat, Mustafa Kurban, Erchin Serpedin +1LLM Self-Correction LLM Grounding
Department of Electrical and Computer Engineering, Texas A&M University, College Station, TX, USA · Department of Electrical and Computer Engineering, Texas A&M University at Qatar, Doha, Qatar · Department of Prosthetics and Orthotics, Ankara University, Ankara, Turkey +1
From Answers to States: Verifiable Process-Level Evaluation of Chemical Reasoning in Large Language Models
Jun 2, 2026Hongyu Guo, Hao Li, He Cao +2LLM Evaluation Chemical Reasoning in LLMs
Peking University, Shenzhen Graduate School · International Digital Economy Academy (IDEA)
Can Agents Price a Reaction? Evaluating LLMs on Chemical Cost Reasoning
May 8, 2026Yuyang Wu, Yue Huang, Shuaike Shen +8AI Agents for Scientific Discovery LLM Agent Evaluation
Carnegie Mellon University · University of Notre Dame · University of North Carolina, Chapel Hill +1

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MolLean: A Process-Verifiable Language for Chemical Reasoning

Jiatong Li, Yatao Bian

National University of Singapore

Chemical Reasoning in LLMs Molecular Generation

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Chemical chain-of-thought can contain hallucinated structural and property claims. We thereby introduce MolLean, a process-verifiable language that grounds chemical reasoning in an explicit molecular state. A layered Lean-based kernel checks state transitions and assertions over molecular readouts, from primitive graph edits to compound transformations. Meanwhile, a typed witness protocol separates native structural checks from externally supplied measurements. We further introduce MolLean-MCP, a stateful tool interface that exposes these transitions, checks, and readouts during generation: the model receives feedback to decide its next action, and rejected actions leave the state unchanged. MolLean supports one-pass trace execution, whole-trace refinement, and interactive reasoning through MolLean-MCP. We evaluate these three modes with direct chain-of-thought on 8,800 matched examples across 12 tasks spanning molecular generation, editing, optimization, and reactions. With Qwen3.6-27B, whole-trace refinement outperforms direct chain-of-thought on all 12 tasks. MolLean-MCP complements whole-trace refinement with stepwise verification feedback, reaching better performance in reaction tasks. Together, these results highlight an executable foundation for chemical reasoning, in which explicit chemical commitments can be checked and revised rather than remaining solely in free-form explanations.