| 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). | |