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1. ReaSyn ReaSyn Public

   ReaSyn is a model for predicting a molecule's synthesis pathway, reaction steps from building blocks to final product(s), using an encoder-decoder Transformer and a Chain-of-Reaction (CoR) notation.

   Python 25 7

2. la-proteina la-proteina Public

   A partially latent flow matching model for the joint generation of a protein’s amino acid sequence and full atomistic structure, including both the backbone and side chain.

   Python 194 22

3. nvMolKit nvMolKit Public

   A high-performance, GPU-accelerated library for key computational chemistry tasks, such as molecular similarity, conformer generation, and geometry relaxation.

   Cuda 140 8

4. proteina proteina Public

   Proteina is a new large-scale flow-based protein backbone generator that utilizes hierarchical fold class labels for conditioning and relies on a tailored scalable transformer architecture.

   Python 211 28

5. genmol genmol Public

   GenMol is a generative AI model for creating novel molecules. It utilizes masked discrete diffusion and fragment-based generation to create valid molecules, which are encoded in the SAFE molecular …

   Python 97 12

6. cuik-molmaker cuik-molmaker Public

   cuik-molmaker is a specialized package designed for molecular featurization, converting chemical structures into formats that can be effectively used as inputs for deep learning models, particularl…

   C++ 14