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Machine learning has enabled the prediction of quantum chemical properties with high accuracy and efficiency, allowing to bypass computationally costly ab initio calculations.
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Prajit Ramachandran, Barret Zoph, and Quoc V Le · 2017
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SchNet – a deep learning architecture for molecules and materials
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Solid harmonic wavelet scattering for predictions of molecule properties
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Taco S Cohen, Mario Geiger, Jonas Köhler, and Max Welling · 2018
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