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Title: Designing solvent systems using self-evolving solubility databases and graph neural networks
Our self-evolving graph neural networks for predicting solubilities reconciled different magnitudes of errors and uncertainties of experimental and computational databases, maximizing the database size and the model’s prediction accuracy.  more » « less
Award ID(s):
2304658
PAR ID:
10518065
Author(s) / Creator(s):
; ; ; ;
Editor(s):
Copsey, May; Apps, Samantha; Moore, James; Cotton, Carri; Huang, Tinge; Johnston, Esther; Orchar, Sophie; Thompson, Richard; Welch, Amy; Gough, Roger; Bishop, David
Publisher / Repository:
Royal Society of Chemistry
Date Published:
Journal Name:
Chemical Science
Volume:
15
Issue:
3
ISSN:
2041-6520
Page Range / eLocation ID:
923 to 939
Subject(s) / Keyword(s):
solubility, machine learning, graph neural networks
Format(s):
Medium: X
Sponsoring Org:
National Science Foundation
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