Ab initio quantum chemistry with neural-network wavefunctions

Calculated results of neural network Our results are all labeled

Ab-initio quantum chemistry with neural-network wavefunctions

Ab-Initio Potential Energy Surfaces via Graph Neural Networks

David Pfau: Do people post preprint threads on Bluesky? I guess they do now! Thrilled to share what I've been working on for the last two years - a new way to

Deep neural electronic wave functions - ECHEMI

A. I. Lvovsky - CatalyzeX

arxiv-sanity

David Pfau

Deep Neural Networks for Ab Initio Quantum Chemistry

Prediction of electronic properties with SchNOrb. a Illustration