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cs.AI2026
MolDeTox: Evaluating Language Model's Stepwise Fragment Editing for Molecular Detoxification
Jueon Park, Wonjune Jang, Jiwoo Lee +2
Large Language Models (LLMs) and Vision Language Models (VLMs) have recently shown promising capabilities in various scientific domain. In particular, these advances have opened ne…
q-bio.QM2026
ToxReason: A Benchmark for Mechanistic Chemical Toxicity Reasoning via Adverse Outcome Pathway
Jueon Park, Wonjune Jang, Chanhwi Kim +2
Recent advances in large language models (LLMs) have enabled molecular reasoning for property prediction. However, toxicity arises from complex biological mechanisms beyond chemica…
q-bio.QM2026
ATTNSOM: Learning Cross-Isoform Attention for Cytochrome P450 Site-of-Metabolism
Hajung Kim, Eunha Lee, Sohyun Chung +3
Identifying metabolic sites where cytochrome P450 enzymes metabolize small-molecule drugs is essential for drug discovery. Although existing computational approaches have been prop…