Seungheun Baek

ReCurveflow: A Flow Matching Framework that Learns Curved Reaction Trajectories to Predict Transition State Geometries

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 supervised on straight linear paths that do not align with actual reaction trajectories. We propose a novel flow matching-based framework ReCu...