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1. Liu-Group-UF/PropMolFlow Liu-Group-UF/PropMolFlow Public

   SE(3) Equivariant Flow Matching for Property-Guided Conditional Molecular Generation.

   Python 53 8

2. Liu-Group-UF/MolCrystalFlow Liu-Group-UF/MolCrystalFlow Public

   Molecular Crystal Structure Prediction with Flow Matching

   Python 7 2

3. Liu-Group-UF/MolGuidance Liu-Group-UF/MolGuidance Public

   Advanced Guidance Strategies for Conditional Molecule Generation with Flow Matching

   Python 2 1

4. ml-hea-corrosion-code-data ml-hea-corrosion-code-data Public

   Scripts, notebooks and data to reproduce results in the manuscript "machine learning accelerated discovery of corrosion-resistant high-entropy alloys"

   Jupyter Notebook 8 4

5. ASEMTP ASEMTP Public

   ASE calculator interface for moment tensor potential

   Python 6 4

6. d_vae_hea d_vae_hea Public

   Data-efficient and interpretable inverse materials design using a disentangled variational autoencoder

   Jupyter Notebook 1