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.

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📌 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)