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20242026
most citedMorphological Profiling for Drug Discovery in the Era of Deep Learning

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cs.LG2026

Learning Mechanistic Reasoning for Chemical Reactions with Large Language Models

Xingyu Dang, Haocheng Tang, Junmei Wang +1

Reaction mechanisms consist of the step-by-step sequences of elementary reactions that explain chemical transformations. Learning the mechanism logic is therefore essential for enh…