3 papers
cs.HC2026
MolecularCanvas: LLM-assisted Small-Molecule Drug Discovery via Structure-Guided Constraints
Haoyu Dong, Rui Sheng, Shuhao Zhang +7
Small-molecule drug discovery relies on iterative molecular optimization, where chemists repeatedly modify candidate compounds to balance multiple competing properties such as effi…
cs.AI2026
Can Agents Price a Reaction? Evaluating LLMs on Chemical Cost Reasoning
Yuyang Wu, Yue Huang, Shuaike Shen +8
Large Language Models (LLMs) have become increasingly capable as tool-using agents, with benchmarks spanning diverse general agentic tasks. Yet rigorous evaluation of scientific to…
physics.chem-ph2025
MolErr2Fix: Benchmarking LLM Trustworthiness in Chemistry via Modular Error Detection, Localization, Explanation, and Revision
Yuyang Wu, Jinhui Ye, Shuhao Zhang +3
Large Language Models (LLMs) have shown growing potential in molecular sciences, but they often produce chemically inaccurate descriptions and struggle to recognize or justify pote…