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cs.LG2021★ 5 cited
Ab-Initio Potential Energy Surfaces by Pairing GNNs with Neural Wave Functions
Nicholas Gao, Stephan Günnemann
Solving the Schrödinger equation is key to many quantum mechanical properties. However, an analytical solution is only tractable for single-electron systems. Recently, neural netwo…
physics.chem-ph2021★ 8 cited
Simulations of state-of-the-art fermionic neural network wave functions with diffusion Monte Carlo
Max Wilson, Nicholas Gao, Filip Wudarski +2
Recently developed neural network-based \emph{ab-initio} solutions (Pfau et. al arxiv:1909.02487v2) for finding ground states of fermionic systems can generate state-of-the-art res…