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representation

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4 results in Keywords: representation

Polymer Science

Generative BigSMILES: An Extension for Polymer Informatics, Computer Simulations & ML/AI

Ludwig Schneider, Dylan Walsh, Bradley Olsen, Juan de Pablo

Version 1 posted 09 August 2023

585

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1

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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

peptidy: A light-weight Python library for peptide representation in machine learning

Rıza Özçelik, Laura van Weesep, Sarah de Ruiter, Francesca Grisoni

Version 1 posted 22 April 2024

346

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