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    27 repositories

    • mdCATH

      Public
      This repository houses all the scripts and notebooks utilized for generating, analyzing, and validating the mdCATH dataset. Some user examples are also availab…
      Jupyter Notebook
      •
      MIT License
      •4•57•1•0•Updated Dec 16, 2025Dec 16, 2025

    • PromptSMILES

      Public
      Scaffold decoration and fragment linking with chemical language models and RL
      Python
      •
      Apache License 2.0
      •4•26•0•0•Updated Mar 24, 2025Mar 24, 2025

    • amaro

      Public
      Python
      •2•9•2•0•Updated Sep 20, 2024Sep 20, 2024

    • ATM_benchmark

      Public
      Input files for the protein-ligand benchmark performed with the Alchemical Transfer Method (ATM)
      R
      •
      MIT License
      •3•9•1•0•Updated Jun 5, 2024Jun 5, 2024

    • AToM-OpenMM

      Public
      OpenMM-based framework for absolute and relative binding free energy calculations with the Alchemical Transfer Method
      Python
      •
      Other
      •38•0•0•0•Updated Nov 29, 2023Nov 29, 2023

    • torchmd-exp

      Public
      Implementation of Differentiable Molecular Simulations with torchMD.
      Python
      •0•16•1•0•Updated Oct 9, 2023Oct 9, 2023

    • pytorchrl

      Public
      Python
      •
      MIT License
      •2•9•0•0•Updated Aug 28, 2023Aug 28, 2023

    • openmm

      Public
      OpenMM is a toolkit for molecular simulation using high performance GPU code.
      C++
      •586•0•0•0•Updated Apr 12, 2023Apr 12, 2023

    • torchrl_examples

      Public
      Training examples using TorchRL repo
      Python
      •2•7•0•2•Updated Feb 20, 2023Feb 20, 2023

    • online-dt

      Public
      Online Decision Transformer
      Python
      •
      Other
      •43•0•0•0•Updated Feb 13, 2023Feb 13, 2023

    • compscience-org

      Public
      Website of the lab
      website
      1•0•1•0•Updated May 17, 2022May 17, 2022

    • ppo_D

      Public archive
      This is the official repository for the paper "Guided Exploration with Proximal Policy Optimization using a Single Demonstration", https://arxiv.org/abs/2007.03…
      Jupyter Notebook
      •
      MIT License
      •4•19•0•0•Updated Oct 5, 2021Oct 5, 2021

    • trifinger_simulation

      Public
      Simulation for the TriFinger Robots
      Python
      •
      BSD 3-Clause "New" or "Revised" License
      •15•0•0•0•Updated Jul 14, 2021Jul 14, 2021

    • torchmd

      Public
      End-To-End Molecular Dynamics (MD) Engine using PyTorch
      Python
      •
      MIT License
      •85•0•0•0•Updated Dec 31, 2020Dec 31, 2020

    • boinc-python

      Public
      Python
      •1•0•0•0•Updated Nov 19, 2019Nov 19, 2019

    • baselines

      Public
      OpenAI Baselines: high-quality implementations of reinforcement learning algorithms
      Python
      •
      MIT License
      •5k•0•0•0•Updated Aug 28, 2019Aug 28, 2019

    • AnimalAI-Olympics

      Public
      Code repository for the Animal AI Olympics competition
      Python
      •83•1•0•0•Updated Aug 26, 2019Aug 26, 2019

    • pytorch-a2c-ppo-acktr-gail

      Public
      PyTorch implementation of Advantage Actor Critic (A2C), Proximal Policy Optimization (PPO), Scalable trust-region method for deep reinforcement learning using K…
      Python
      •
      MIT License
      •842•0•0•0•Updated Jul 14, 2019Jul 14, 2019

    • obstacle-tower-env

      Public
      Obstacle Tower Environment
      Python
      •
      Apache License 2.0
      •123•0•0•0•Updated Jun 10, 2019Jun 10, 2019

    • pytorch.github.io

      Public
      The website for PyTorch
      CSS
      •
      BSD 3-Clause "New" or "Revised" License
      •312•0•0•0•Updated Feb 11, 2019Feb 11, 2019

    • pytorch-cifar

      Public
      Python
      •
      MIT License
      •1•1•0•0•Updated Jan 28, 2019Jan 28, 2019

    • gomd

      Public
      A simple molecular dynamics Lennard Jones code written in golang
      simulationsmoleculargolang-exampleslennard-jones-fluid
      C
      •0•0•0•0•Updated Sep 14, 2017Sep 14, 2017

    • boinc-python-conda

      Public
      Conda package for boinc python (unused)
      Python
      •0•0•0•0•Updated Sep 11, 2017Sep 11, 2017

    • MSI-1

      Public
      Python
      •1•0•0•0•Updated Jun 21, 2017Jun 21, 2017

    • protoname

      Public
      Jupyter Notebook
      •1•0•0•0•Updated Jun 30, 2016Jun 30, 2016

    • MDy

      Public
      Python
      •0•0•0•0•Updated Apr 11, 2016Apr 11, 2016

    • mydpd

      Public
      C
      •
      GNU General Public License v2.0
      •0•3•0•0•Updated Dec 29, 2015Dec 29, 2015