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258 followers · 49 following

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Achievement: Starstruckx2Achievement: Arctic Code Vault ContributorAchievement: Pull Shark

Achievements

Achievement: Starstruckx2Achievement: Arctic Code Vault ContributorAchievement: Pull Shark

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  1. ASE_ANI ASE_ANI Public

    ANI-1 neural net potential with python interface (ASE)

    Python 219 56

  2. ReLeaSE ReLeaSE Public

    Deep Reinforcement Learning for de-novo Drug Design

    Jupyter Notebook 353 135

  3. ANI1_dataset ANI1_dataset Public

    A data set of 20 million calculated off-equilibrium conformations for organic molecules

    Python 96 18

  4. COMP6 COMP6 Public

    COMP6 Benchmark dataset for ML potentials

    39 4