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1. DGKL DGKL Public

   DGKL: Deep Graph Kernel Learning for Uncertainty Quantification in Catalysis

   Python 1

2. BayesianFramework BayesianFramework Public

   A framework for Bayesian model selection (BMS) and Bayesian model Averaging (BMA).

   Python 42 15

3. AlloyOpt AlloyOpt Public

   Multi-Objective Bayesian Optimization for Alloy Development

   Python 1

4. MatGNN MatGNN Public

   Graph Neural Network Library for Materials Science

   Python 1

5. SUNCAT-Center/CatKit SUNCAT-Center/CatKit Public

   General purpose tools for high-throughput catalysis

   Python 95 56

6. metal-ligand-builder metal-ligand-builder Public

   Generate and optimize transition metal complexes with automated binding site detection, coordination geometry matching, and xTB energy ranking

   Python