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1. GME_tutorials GME_tutorials Public

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2. featuredock featuredock Public

   FeatureDock is a protein-ligand docking software guided by physicochemical feature-based local environment learning using Transformer

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3. graphvampnets graphvampnets Public

   GraphVAMPnets combines graph neural networks with variational approach for Markovian process (VAMP) theory to identify the slow collective variables of the self-assembly processes.

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4. ts-dart ts-dart Public

   TS-DART identifies transition states of protein conformational changes from MD simulations using hyperspherical embeddings in the latent space.

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5. IGME IGME Public

   Integrative Generalized Master Equation (IGME): A Theory to Study Long-timescale Biomolecular Dynamics via the Integrals of Memory Kernels

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6. memnets memnets Public

   MEMnets identifies slow CVs of biomolecular dynamics by minimizing their time-integrated memory kernels.

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