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RESEARCH PAPER · ChemRxiv · 2019

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

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The ANI-1ccx and ANI-1x Data Sets, Coupled-Cluster and Density Functional Theory Properties for MoleculesOriginalComplex reaction processes in combustion unraveled by neural network-based molecular dynamics simulation288Closeout Report: Machine Learned Effective Hamiltonians for Molecular Properties [Slides]0Open-source Δ-quantum machine learning for medicinal chemistry0

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  1. Complex reaction processes in combustion unraveled by neural network-based molecular dynamics simulation

    Nature Communications · 2020-11-11

    Jinzhe Zeng, Liqun Cao, Mingyuan Xu, Tong Zhu, John Z. H. Zhang

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  2. Closeout Report: Machine Learned Effective Hamiltonians for Molecular Properties [Slides]

    Unknown journal · 2021-02-26

    Benjamin T. Nebgen, USDOE National Nuclear Security Administration (NNSA), Justin S. Smith, Sergei Tretiak, Nicholas Lubbers

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  3. Open-source Δ-quantum machine learning for medicinal chemistry

    ChemRxiv · 2021-09-02

    Kenneth Atz, Clemens Isert, Markus N. A. Böcker, José Jiménez-Luna, Gisbert Schneider

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