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Theoretical and Computational Chemistry

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Roman Zubatyuk

6 results in Authors: Roman Zubatyuk

Theoretical and Computational Chemistry

Artificial Intelligence-Enhanced Quantum Chemical Method with Broad Applicability

Peikun Zheng, Roman Zubatyuk, Wei Wu, Olexandr Isayev, Pavlo O. Dral

588

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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

1,697

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Theoretical and Computational Chemistry

Extending the Applicability of the ANI Deep Learning Molecular Potential to Sulfur and Halogens

Christian Devereux, Justin Smith, Kate Davis, Kipton Barros, Roman Zubatyuk, Olexandr Isayev, Adrian Roitberg

2,204

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2

Citations

Theoretical and Computational Chemistry

Accurate and Transferable Multitask Prediction of Chemical Properties with an Atoms-in-Molecule Neural Network

Roman Zubatyuk, Justin S. Smith, Jerzy Leszczynski, Olexandr Isayev

1,439

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Theoretical and Computational Chemistry

Teaching a Neural Network to Attach and Detach Electrons from Molecules

Roman Zubatyuk, Justin Smith, Benjamin T. Nebgen, Sergei Tretiak, Olexandr Isayev

1,440

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2

Citations

Theoretical and Computational Chemistry

Approaching coupled cluster accuracy with a general-purpose neural network potential through transfer learning

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

4,181

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3

Citations