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Recent developments in deep learning have made remarkable progress in speeding up the prediction of quantum chemical (QC) properties by removing the need for expensive electronic structure calculations like density functional theory.
Directional message passing for molecular graphs 2020
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Density functional theory: Its origins, rise to prominence, and future
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Rafael Gómez-Bombarelli, Jennifer N Wei, David Duvenaud, José Miguel Hernández-Lobato, Benjamín Sánchez-Lengeling, Dennis Sheberla, Jorge Aguilera-Iparraguirre, Timothy D Hirzel, Ryan P Adams, and Alán Aspuru-Guzik · 2018
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Spherical message passing for 3d molecular graphs
Yi Liu, Limei Wang, Meng Liu, Yuchao Lin, Xuan Zhang, Bora Oztekin, and Shuiwang Ji · 2022
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One transformer can understand both 2d & 3d molecular data
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Your transformer may not be as powerful as you expect
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Gps++: An optimised hybrid mpnn/transformer for molecular property prediction
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Simple GNN regularisation for 3d molecular property prediction and beyond
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