Higher-Order Equivariant Neural Networks for Charge Density Prediction
in Materialsnpj Computational Materials (npj Comput Mater), 2023 |
Towards Combinatorial Generalization for Catalysts: A Kohn-Sham
Charge-Density ApproachNeural Information Processing Systems (NeurIPS), 2023 |
Electronic-structure properties from atom-centered predictions of the
electron densityJournal of Chemical Theory and Computation (JCTC), 2022 |
Informing Geometric Deep Learning with Electronic Interactions to
Accelerate Quantum ChemistryProceedings of the National Academy of Sciences of the United States of America (PNAS), 2021 |