Ab initio quantum chemistry with neural-network wavefunctions

Prediction of electronic properties with SchNOrb. a Illustration

Unifying machine learning and quantum chemistry with deep neural

Solving the electronic Schrödinger equation for multiple nuclear geometries with weight-sharing deep neural networks

arxiv-sanity

PDF] Ab-Initio Solution of the Many-Electron Schrödinger Equation with Deep Neural Networks

Autoregressive neural-network wavefunctions for ab initio quantum

Computational Quantum Science Lab (@cqs_lab) / X

David Pfau: We've figured out a new way to compute excited states with VMC which has none of the drawbacks of earlier methods. It has no free parameters, allows unbiased estimation of

Artificial Neural Networks Applied as Molecular Wave Function