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| license: mit |
| library_name: pytorch |
| tags: |
| - chemistry |
| - molecular-modeling |
| - flow-matching |
| --- |
| |
| # EZSolver Checkpoints |
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| This repository hosts the pre-trained checkpoints for the **EZSolver** project. |
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| 🔗 **GitHub Repository:** [fhalab/EZSolver](https://github.com/fhalab/EZSolver.git) |
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| These models are designed for tasks related to molecular modeling, chemical reaction paths, and equivariant flow matching. |
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| ## 📌 Checkpoints Overview |
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| | 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) | |
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