The Solvation Energy DataSet for Machince Learning Model--MolSolv
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Fast and accurate calculation of small molecular solvation energy is essential in computer-aided drug discovery. In this study, we calculated a large amount of solvation energy dataset (~1.7 million compounds) by the SMD model (M062X/6-31G*) in Gaussian 16 software. The pre-trained model is released on GitHub (https://github.com/Xundrug/MolSolv).
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Zenodo创建时间：
2022-10-29
