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Summary In this study, our researchers combined an automatic model generation process for building QSAR models with the Gaussian Processes… This study aimed to create a model for predicting pKa using a semi-empirical quantum mechanics (QM) approach combined with machine learning (ML)
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This work was supported by the Fundamental Research Program of Shanxi Province (202403021212266) and the Changzhi Medical College Research Initiation Funds for PhD (BS202317)
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