Beyond the Training Domain: Robust Generative Transition State Models for Unseen Chemistry

Pretrained models as well as the curated datasets. AEFM: configs and database to train and run inference using adaptive equilibrium flow matching. OAReactDiff: codebase and training script to finetune the published OAReactDiff checkpoint with the new embedding layer, as well as with the newly developed self-supervised scheme. ReactOT: codebase and training/inference script to train and sample with ReactOT checkpoint_: Checkpoints for all models used in the work