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    13 repositories

    • md

      Public
      Python
      •0•0•0•0•Updated Dec 23, 2024Dec 23, 2024

    • sml_project3

      Public
      Python
      •0•0•0•0•Updated Oct 10, 2024Oct 10, 2024

    • sml_project2

      Public
      Python
      •0•0•0•0•Updated Sep 27, 2024Sep 27, 2024

    • sml_project1

      Public
      sml_project1
      Python
      •0•0•0•0•Updated Sep 23, 2024Sep 23, 2024

    • wandb_utils

      Public
      Python
      •0•1•0•0•Updated Jul 15, 2024Jul 15, 2024

    • sma-md

      Public
      Python
      •0•3•1•0•Updated Apr 30, 2024Apr 30, 2024

    • mdqm9-nc-loaders

      Public
      Python
      •0•0•0•0•Updated Apr 25, 2024Apr 25, 2024

    • ito

      Public
      Python
      •
      MIT License
      •1•12•0•0•Updated Apr 9, 2024Apr 9, 2024

    • dynAMMo

      Public
      dynAMMo is a Python library designed to enhance the capabilities of traditional Markov Models by incorporating dynamic observables and providing tools for the analysis of biomolecular dynamics through augmented Markov models.
      Python
      •
      MIT License
      •1•1•0•0•Updated Feb 9, 2024Feb 9, 2024

    • bibax

      Public
      Python
      •
      MIT License
      •0•0•0•0•Updated Jun 13, 2023Jun 13, 2023

    • RL-GraphINVENT

      Public
      RL-GraphINVENT is a platform for graph-based targeted molecular generation using graph neural networks and reinforcement learning. RL-GraphINVENT uses a Gated Graph Neural Network -based model fine-tuned using reinforcement learning to probabilistically generate new molecules with desired property profiles.
      Python
      •
      MIT License
      •21•70•5•1•Updated May 11, 2023May 11, 2023

    • transBG

      Public
      Python
      •
      MIT License
      •1•1•0•0•Updated Jun 27, 2022Jun 27, 2022

    • litmus-test-paper

      Public
      Jupyter Notebook
      •0•4•0•0•Updated May 11, 2022May 11, 2022