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cs.AI2026
ReCurveflow: A Flow Matching Framework that Learns Curved Reaction Trajectories to Predict Transition State Geometries
Seungheun Baek, Mogan Gim, Jaewoo Kang
Predicting transition states (TS) in chemical reactions is crucial, as they provide insights into reaction mechanisms. Recent work on TS prediction have focused on flow matching su…
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…