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Pinned repositories

  1. ASE_ANI

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

    Python 50 15

  2. ReLeaSE

    Deep Reinforcement Learning for de-novo Drug Design

    Jupyter Notebook 29 22

  3. ANI1_dataset

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

    Python 22 3

  4. COMP6

    COMP6 Benchmark dataset for ML potentials


16 contributions in the last year

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Contribution activity

November 2018

isayev has no activity yet for this period.

October 2018

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