metadata
license: mit
library_name: pytorch
tags:
- chemistry
- molecular-modeling
- flow-matching
EZSolver Checkpoints
This repository hosts the pre-trained checkpoints for the EZSolver project.
🔗 GitHub Repository: fhalab/EZSolver
These models are designed for tasks related to molecular modeling, chemical reaction paths, and equivariant flow matching.
📌 Checkpoints Overview
| File Name | Description / Use Case |
|---|---|
EZFlow.pt |
Optimal EZFlow checkpoint |
FlowER.pt |
Original FlowER checkpoint |
OOD_Benchmark.pt |
Model trained for OOD benchmarking against EZMechanism and Mechfind |
endo_SI.pt |
Model trained on the endo subset (experimental details are stated in the Supporting Information) |
exo_SI.pt |
Model trained on the exo subset (experimental details are stated in the Supporting Information) |
finetuned_FlowER.pt |
Model fine-tuned from FlowER.pt on the unprocessed dataset (without MMFF estimation) |