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Eipgen · Dec 18, 2024 · 2cb51b5 · 2cb51b5
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 - [ OrbNet-Equi](https://doi.org/10.1073/pnas.2205221119)  
 INFORMING GEOMETRIC DEEP LEARNING WITH ELECTRONIC INTERACTIONS TO ACCELERATE QUANTUM CHEMISTRY
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 - [OrbNet-Spin](https://ml4physicalsciences.github.io/2024/files/NeurIPS_ML4PS_2024_214.pdf)  
 OrbNet-Spin incorporates a spin-polarized treatment into the underlying semiempirical quantum mechanics orbital featurization and adjusts the model architecture accordingly while maintaining the geometrical constraints.