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Theoretical and Computational Chemistry

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3 results in Keywords: SchNet

Theoretical and Computational Chemistry

Physics-Inspired Machine Learning of Localized Intensive Properties

Ke Chen, Christian Kunkel, Bingqing Cheng, Karsten Reuter, Johannes T. Margraf

Version 1 posted 21 February 2023

467

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Theoretical and Computational Chemistry

Modelling local and general quantum mechanical properties with attention-based pooling

David Buterez, Jon Paul Janet, Steven J. Kiddle, Dino Oglic, Pietro Liò

Version 1 posted 08 June 2023

252

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Theoretical and Computational Chemistry

Transfer learning with graph neural networks for improved molecular property prediction in the multi-fidelity setting

David Buterez, Jon Paul Janet, Steven Kiddle, Dino Oglic, Pietro Liò

Version 3 posted 19 January 2024

1,804

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