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Holistic Prediction of the pKa in Diverse Solvents Based on a Machine-Learning Approach |
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| Authors: | Qi Yang Yao Li Dr Jin-Dong Yang Yidi Liu Dr Long Zhang Prof Dr Sanzhong Luo Prof Dr Jin-Pei Cheng |
| Institution: | Center of Basic Molecular Science, Department of Chemistry, Tsinghua University, 100084 Beijing, China |
| Abstract: | |
| Keywords: | iBond machine learning neural network organocatalysts pKa prediction XGBoost |