Molecular Merged Hypergraph Neural Network for Explainable Solvation Gibbs Free Energy Prediction
1Key Laboratory of Precision and Intelligent Chemistry, University of Science and Technology of China, Hefei, Anhui 230026, China.
2Suzhou Institute for Advanced Research, University of Science and Technology of China, Suzhou, Jiangsu 215123, China.
3Suzhou Laboratory, Suzhou 215000, China.
4School of Advanced Technology, Xi’an Jiaotong–Liverpool University, Suzhou 215123, China.
5School of Computing, National University of Singapore, Singapore 117417, Singapore.
6Department of Integrative Biotechnology, Yonsei University, Incheon 21983, Republic of Korea.
7Anhui Provincial Key Laboratory of High Performance Computing, Hefei, China.
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