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Recent neural network-based wave functions have achieved state-of-the-art accuracies in modeling ab-initio ground-state potential energy surface.
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GemNet: Universal Directional Graph Neural Networks for Molecules
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Gold-standard solutions to the Schrödinger equation using deep learning: How much physics do we need?
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Sun, Q., Berkelbach, T. C., Blunt, N. S., Booth, G. H., Guo, S., Li, Z., Liu, J., McClain, J. D., Sayfutyarova, E. R., Sharma, S., Wouters, S., and Chan, G. K.-L · 2018
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