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1. TransforMol TransforMol Public

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

   Jupyter Notebook 3

2. mlff mlff Public

   Information of foundation ML for chemistry and drug discovery - Let's develop, train, optimize, and deploy models at Scale

   Jupyter Notebook 3

3. deepcv deepcv Public

   Generative Deep Autoencoder for Collective Variables (DeepCV)

   Python 4

4. nvidia-nim-alchemi nvidia-nim-alchemi Public

   Optimize and deploy ALCHEMI models on NVIDIA NIM model serving platform

   Python 2

5. tensorflow-cpp-api tensorflow-cpp-api Public

   Building neural network with TensorFlow C++ API

   C++ 26 4

6. cp2k/cp2k cp2k/cp2k Public

   Quantum chemistry and solid state physics software package

   Fortran 1.2k 488