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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| Main Authors: | , , , , , , , , |
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| Format: | Article |
| Language: | English |
| Published: |
American Association for the Advancement of Science (AAAS)
2025-01-01
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| Series: | Research |
| Online Access: | https://spj.science.org/doi/10.34133/research.0740 |
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