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1. deepcv deepcv Public

   Generative Deep Autoencoder for Collective Variables (DeepCV) - a tool for Molecular Geometry 3D

   Python 5

2. TransformerEngine TransformerEngine Public

   Forked from NVIDIA/TransformerEngine

   A library for accelerating Transformer models on NVIDIA GPUs, including using 8-bit and 4-bit floating point (FP8 and FP4) precision on Hopper, Ada and Blackwell GPUs, to provide better performance…

   Python 1

3. cudnn-frontend cudnn-frontend Public

   Forked from NVIDIA/cudnn-frontend

   cuDNN Frontend is NVIDIA's modern, open-source entry point to the cuDNN library and a growing collection of high-performance open-source kernels.

   Python

4. TransforMol TransforMol Public

   Generative Transformer chemical LLM agent as an expert for Quantum Chemistry and Drug Discovery

   Jupyter Notebook 3

5. cp2k/cp2k cp2k/cp2k Public

   Quantum chemistry and solid state physics software package

   Fortran 1.2k 496

6. mlff mlff Public

   Knowledge library and MLOps of foundation ML for chemistry and drug discovery - Let's develop, train, optimize, and deploy models at scale

   Jupyter Notebook 3