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 deep neural electronic wave function


Deep neural electronic wave functions

#artificialintelligence

Our initial attempts at representing wave functions with neural networks were met with frustration when we couldn't reach the accuracy of even the standard Hartree–Fock method of quantum chemistry. Not even on the smallest molecules, where such a calculation takes only a few seconds on a modern computer. This eventually motivated us to build the Hartree–Fock baseline and other components enforcing the correct physics of wavefunctions into our architecture, which we dubbed PauliNet--a neural network that obeys the Pauli exclusion principle.2 We were then quite surprised in September 2019 when we found out that researchers at DeepMind, who pursued the same idea in parallel, were able to reach impressive accuracy without building any physics into their architecture, called FermiNet, although at the cost of using much larger networks and hence requiring more computational resources.3