---
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](https://github.com/fhalab/EZSolver.git)

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` | <!-- Describe EZFlow.pt here --> Optimal EZFlow checkpoint |
| `FlowER.pt` | <!-- Describe FlowER.pt here --> Original FlowER checkpoint |
| `OOD_Benchmark.pt` | <!-- Describe OOD_Benchmark.pt here --> Model trained for OOD benchmarking against EZMechanism and Mechfind |
| `endo_SI.pt` | <!-- Describe endo_SI.pt here --> Model trained on the endo subset (experimental details are stated in the Supporting Information) |
| `exo_SI.pt` | <!-- Describe exo_SI.pt here --> Model trained on the exo subset (experimental details are stated in the Supporting Information) |
| `finetuned_FlowER.pt` | <!-- Describe finetuned_FlowER.pt here --> Model fine-tuned from `FlowER.pt` on the unprocessed dataset (without MMFF estimation) |