OrbEvo uses equivariant graph transformers to learn the time evolution of TDDFT wavefunction coefficients, accurately reproducing wavefunctions, dipole moments, and absorption spectra on QM9 and MD17 molecular datasets.
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Orbital Transformers for Predicting Wavefunctions in Time-Dependent Density Functional Theory
OrbEvo uses equivariant graph transformers to learn the time evolution of TDDFT wavefunction coefficients, accurately reproducing wavefunctions, dipole moments, and absorption spectra on QM9 and MD17 molecular datasets.