Author

Justin Airas

Department of Chemistry, Massachusetts Institute of Technology, Cambridge, Massachusetts 02139-4307, United StatesORCID 0000-0001-5045-9926Unclaimed ORCID profile · follow to get notified of new preprints

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Biophysics· 1

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Approach:contrastive learning· 1 Approach:deep learning· 1

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Bin ZhangiD· 1 shared Xinqiang DingiD· 1 shared

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BiophysicsbioRxivSep 8, 2023

Transferable Coarse Graining via Contrastive Learning of Graph Neural Networks

Justin Airas, Xinqiang Ding, Bin Zhang

The paper develops a transferable coarse-grained force field using graph neural networks trained on atomistic simulation data, achieving accurate solvation free energy estimations and reasonable transferability.

DOI 10.1021/acscentsci.3c01160

deep learningcontrastive learning

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