Accurate Prediction of Aqueous Free Solvation Energies Using 3D Atomic Feature-Based Graph Neural Network with Transfer Learning
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DOI: 10.1021/acs.jcim.2c00260
Abstract: Graph neural network (GNN)-based deep learning (DL) models have been widely implemented to predict the experimental aqueous solvation free energy, while its prediction accuracy has reached a plateau partly due to the scarcity of available… read more here.
Keywords: neural network; solvation; prediction; graph neural ... See more keywords