Explainable Solvation Free Energy Prediction Combining Graph Neural Networks with Chemical Intuition-Reference-Cited by-同舟云学术

Explainable Solvation Free Energy Prediction Combining Graph Neural Networks with Chemical Intuition

Published:2022-11-01 Issue:22 Volume:62 Page:5457-5470
ISSN:1549-9596
Container-title:Journal of Chemical Information and Modeling
language:en
Short-container-title:J. Chem. Inf. Model.

Author:

Low Kaycee¹,Coote Michelle L.²^ORCID,Izgorodina Ekaterina I.¹^ORCID

Affiliation:

1. Monash Computational Chemistry Group, School of Chemistry, Monash University, Clayton, Victoria3800, Australia

2. Institute for Nanoscale Science and Technology, College of Science and Engineering, Flinders University, Bedford Park, South Australia5042, Australia

Funder

Australian Research Council

Australian Government

Publisher

American Chemical Society (ACS)

Subject

Library and Information Sciences,Computer Science Applications,General Chemical Engineering,General Chemistry

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jcim.2c01013

Reference81 articles.

1. Free Energy Relationships in Organic and Bio-Organic Chemistry

2. Accelerating Electrolyte Discovery for Energy Storage with High-Throughput Screening

3. Thermodynamic Approaches to the Challenges of Solubility in Drug Discovery and Development

4. Quantum Mechanical Continuum Solvation Models

5. Force Field Benchmark of Organic Liquids. 2. Gibbs Energy of Solvation

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