Molecular Merged Hypergraph Neural Network for Explainable Solvation Gibbs Free Energy Prediction

Molecular Merged Hypergraph Neural Network for Explainable Solvation Gibbs Free Energy Prediction

Solvation free energies play a fundamental role in various fields of chemistry and biology. Accurately determining the solvation Gibbs free energy ([Formula: see text]) of a molecule in a given solvent requires a deep understanding of the intrinsic relationships between solute and solvent molecules....

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Bibliographic Details
Main Authors: Wenjie Du, Shuai Zhang, Zhaohui Cai, Xuqiang Li, Zhiyuan Liu, Junfeng Fang, Jianmin Wang, Xiang Wang, Yang Wang
Format: Article
Language:English
Published: American Association for the Advancement of Science (AAAS) 2025-01-01
Series:Research
Online Access:https://spj.science.org/doi/10.34133/research.0740
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