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1. madgp_snapshot madgp_snapshot Public

   Automatic-differentiation-based Gaussian processes for molecular and materials potential energy surfaces.

   Python

2. gpopt gpopt Public

   Gradient-informed Gaussian-process optimization for scientific computing.

   Python 1

3. peslib peslib Public

   ASE calculator interfaces for analytic potential energy surfaces from POTLIB.

   Fortran 1

4. chemflow-client chemflow-client Public

   Python client and Jupyter widget for conversational 3D molecular editing with ChemFlow.

   Python

5. gpytorch gpytorch Public

   Forked from cornellius-gp/gpytorch

   A highly efficient implementation of Gaussian Processes in PyTorch

   Python

6. soft_sort_jax soft_sort_jax Public

   Python