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data set

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3 results in Keywords: data set

Theoretical and Computational Chemistry

The ANI-1ccx and ANI-1x Data Sets, Coupled-Cluster and Density Functional Theory Properties for Molecules

Justin S. Smith, Roman Zubatyuk, Benjamin T. Nebgen, Nicholas Lubbers, Kipton Barros, Adrian Roitberg, Olexandr Isayev, Sergei Tretiak

Version 2 posted 28 April 2020

1,784

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Biological and Medicinal Chemistry

Learning on Compressed Molecular Representations

Jan Weinreich, Daniel Probst

Version 3 posted 07 February 2024

1,413

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Theoretical and Computational Chemistry

Non-Covalent Interactions Atlas Benchmark Data Sets 4: σ-Hole Interactions

Kristian Kříž, Jan Řezáč

Version 1 posted 22 February 2022

402

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