QT-Net predicts atomic electron populations and multipoles via a new SOAP-cluster held-out test, improving molecular property prediction and recovering QM9 dipole moments from per-atom outputs.
Scalable emulation of protein equilibrium ensembles with generative deep learning.Science, 389(6761):eadv9817
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QT-Net: Rethinking Evaluation of AI Models in Atomic Chemical Space
QT-Net predicts atomic electron populations and multipoles via a new SOAP-cluster held-out test, improving molecular property prediction and recovering QM9 dipole moments from per-atom outputs.