MARC-TS: Learning Continuous Reaction Paths for Transition-State Prediction
Quantum/Chemical
MARC-TS introduces a two-stage framework that learns endpoint-conditioned continuous reaction paths, queries at arbitrary resolution, and refines transition-state candidates via local path context, with T1x-IRC-8K dataset of 8,209 reactions and 1.09M path-resolved geometries.
See LICENSE file reaction pathtransition statechemical reaction