Learning to Make Chemical Predictions: The Interplay of Feature Representation, Data, and Machine Learning Methods

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Haghighatlari, Mojtaba, Li, Jie, Heidar-Zadeh, Farnaz, Liu, Yuchen, Guan, Xingyi, Head-Gordon, Teresa. 2020-07-01. Learning to Make Chemical Predictions: The Interplay of Feature Representation, Data, and Machine Learning Methods. https://doi.org/10.1016/j.chempr.2020.05.014

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