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most citedFlexible dual-branched message passing neural network for quantum mechanical property prediction with molecular conformation

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physics.chem-ph2024

Neural Polarization: Toward Electron Density for Molecules by Extending Equivariant Networks

Bumju Kwak, Jeonghee Jo

Recent SO(3)-equivariant models embedded a molecule as a set of single atoms fixed in the three-dimensional space, which is analogous to a ball-and-stick view. This perspective pro…