55 citations · 129 across the 18 of their papers we have counts for
4 papers · 1 filter
An ab initio foundation model of wavefunctions that accurately describes chemical bond breaking
Adam Foster, Zeno Schätzle, P. Bernát Szabó +7
Reliable description of bond breaking remains a major challenge for quantum chemistry due to the multireference character of the electronic structure in dissociating species. Multi…
Uncertainty Estimation for Molecules: Desiderata and Methods
Tom Wollschläger, Nicholas Gao, Bertrand Charpentier +2
Graph Neural Networks (GNNs) are promising surrogates for quantum mechanical calculations as they establish unprecedented low errors on collections of molecular dynamics (MD) traje…
Wave function Ansatz (but Periodic) Networks and the Homogeneous Electron Gas
Max Wilson, Saverio Moroni, Markus Holzmann +4
We design a neural network Ansatz for variationally finding the ground-state wave function of the Homogeneous Electron Gas, a fundamental model in the physics of extended systems o…
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…