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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

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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Analytical Chemistry

Single Cell Proteomics Analysis of Drug Response Shows its Potential as a Drug Discovery Platform

Juerg Straubhaar, Alexandria D’Souza, Zachary Niziolek, Bogdan Budnik

Version 2 posted 14 June 2022

856

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1

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