qm7proj 使用机器学习预测分子的雾化能量。 该数据集可从获得。 L. C. Blum, J.-L. Reymond, 970 Million Druglike Small Molecules for Virtual Screening in the Chemical Universe Database GDB-13, J. Am. Chem. Soc., 131:8732, 2009. [bibtex] M. Rupp, A. Tkatchenko, K.-R. Müller, O. A. von Lilienfeld: Fast and Accurate Modeling of M