5 papers
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…
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…
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…
GraphCliff: Short-Long Range Gating for Modeling Critical Activity Changes Caused by Subtle Molecular Differences
Hajung Kim, Jueon Park, Junseok Choe +4
The quantitative structure-activity relationship assumes a smooth mapping between molecular structure and biological activity. However, activity cliffs, defined as pairs of structu…
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…