rubber-duck-debug

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rubber-duck-debug/DISCO

Code for the DISCO model: General Multimodal Protein Design Enables DNA-Encoding of Chemistry

โ˜… 0Forks 0

rubber-duck-debug/FreeEnergyDerivatives

Toolkit containing explicit classical free energy derivatives for computing solvation (hydration) energies of molecules. Provides a no-hassle script that computes the required integrals.

โ˜… 9PythonForks 0

rubber-duck-debug/qml-lightning

Toolkit containing implementations of GPU-accelerated approximate kernel models and efficient atomic representations. Yields accurate models in lightning-fast time.

โ˜… 14CudaForks 1