Olexandr Isayev

icon indicating a website link http://olexandrisayev.com

icon company Carnegie Mellon University icon location Pittsburgh, PA icon location Connecting artificial intelligence (AI) with chemical sciences.

Results 4 repositories owned by Olexandr Isayev

ASE_ANI

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

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ReLeaSE

342
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Deep Reinforcement Learning for de-novo Drug Design

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ANI1_dataset

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

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COMP6

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4
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COMP6 Benchmark dataset for ML potentials

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