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cs.AI2026
oMeBench: Towards Robust Benchmarking of LLMs in Organic Mechanism Elucidation and Reasoning
Ruiling Xu, Yifan Zhang, Qingyun Wang +2
Organic reaction mechanisms are the stepwise elementary reactions by which reactants form intermediates and products, and are fundamental to understanding chemical reactivity and d…
cs.AI2026★ 1 cited
mCLM: A Modular Chemical Language Model that Generates Functional and Makeable Molecules
Carl Edwards, Chi Han, Gawon Lee +11
Despite their ability to understand chemical knowledge, large language models (LLMs) remain limited in their capacity to propose novel molecules with desired functions (e.g., drug-…
cs.AI2024
Geometry Informed Tokenization of Molecules for Language Model Generation
Xiner Li, Limei Wang, Youzhi Luo +5
We consider molecule generation in 3D space using language models (LMs), which requires discrete tokenization of 3D molecular geometries. Although tokenization of molecular graphs…