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Biological and Medicinal Chemistry

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Theoretical and Computational Chemistry

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multi-fidelity

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4 results in Keywords: multi-fidelity

Theoretical and Computational Chemistry

Efficient Generation of Torsional Energy Profiles by Multifidelity Gaussian Processes for Hindered-Rotor Corrections

Maximilian Fleck, Wassja A. Kopp, Narasimhan Viswanathan, Niels Hansen, Joachim Gross, Kai Leonhard

Version 1 posted 19 March 2024

193

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Theoretical and Computational Chemistry

MF-PCBA: Multi-fidelity high-throughput screening benchmarks for drug discovery and machine learning

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

Version 1 posted 14 November 2022

565

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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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Theoretical and Computational Chemistry

Multi-fidelity prediction of molecular optical peaks with deep learning

Kevin Greenman, William Green, Rafael Gómez-Bombarelli

Version 1 posted 15 October 2021

517

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