license: mit
tags:
- chemistry
- transition-state
- reaction-mechanism
- flow-matching
MechFlow checkpoints
Checkpoints of every model in the MechFlow paper (code: https://github.com/GainGod-Xu/MechFlow, reproduction guide: REPRODUCE.md).
mechflow/<run>/best.pt with mechflow/<run>.json (training arguments and training-time evaluation): reaction-centre model
(center_ar_v1, 3 seeds), distance-space TS generator on OMol25-T1x (distflow_t1xomol_seed0-2) and on the original labels
(distflow_k1_s005_rbf*), fine-tuned generators (tl_t1xomol_to_*, tl_t1x_to_*), no-pretraining controls (scratch_*), joint model (distomol_v0).
baselines/: the checkpoints of the retrained baselines of Table 1 (TS-DFM 3 seeds, OA-ReactDiff 3 seeds, React-OT fine-tuned 3 seeds, GoFlow seed 1),
trained with their official code on the OMol25-T1x split; see the paper for the modifications (resume, evaluation outputs).