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cs.CE2025
GraphCliff: Short-Long Range Gating for Modeling Critical Activity Changes Caused by Subtle Molecular Differences
Hajung Kim, Jueon Park, Junseok Choe +3
The quantitative structure-activity relationship assumes a smooth mapping between molecular structure and biological activity. However, activity cliffs, defined as pairs of structu…
cs.LG2025
CoTox: Chain-of-Thought-Based Molecular Toxicity Reasoning and Prediction
Jueon Park, Yein Park, Minju Song +4
Drug toxicity remains a major challenge in pharmaceutical development. Recent machine learning models have improved in silico toxicity prediction, but their reliance on annotated d…