A Self-Attention Ansatz for Ab-initio Quantum Chemistry

A Self-Attention Ansatz for Ab-initio Quantum Chemistry

24 November 2022

Ingrid von Glehn

Papers citing "A Self-Attention Ansatz for Ab-initio Quantum Chemistry"

8 / 8 papers shown

Title
Is attention all you need to solve the correlated electron problem? Max Geier Khachatur Nazaryan Timothy Zaklama Liang Fu 35 2 0 07 Feb 2025
Are queries and keys always relevant? A case study on Transformer wave functions Riccardo Rende Luciano Loris Viteritti 19 4 0 29 May 2024
Variational Monte Carlo on a Budget -- Fine-tuning pre-trained Neural Wavefunctions Michael Scherbela Leon Gerard Philipp Grohs 28 5 0 15 Jul 2023
Gold-standard solutions to the Schrödinger equation using deep learning: How much physics do we need? Leon Gerard Michael Scherbela P. Marquetand Philipp Grohs AI4CE 35 34 0 19 May 2022
Explicitly antisymmetrized neural network layers for variational Monte Carlo simulation Jeffmin Lin Gil Goldshlager Lin Lin 35 22 0 07 Dec 2021
Rapid training of deep neural networks without skip connections or normalization layers using Deep Kernel Shaping James Martens Andy Ballard Guillaume Desjardins G. Swirszcz Valentin Dalibard Jascha Narain Sohl-Dickstein S. Schoenholz 83 43 0 05 Oct 2021
E(3)-Equivariant Graph Neural Networks for Data-Efficient and Accurate Interatomic Potentials Simon L. Batzner Albert Musaelian Lixin Sun Mario Geiger J. Mailoa M. Kornbluth N. Molinari Tess E. Smidt Boris Kozinsky 188 1,218 0 08 Jan 2021
Deep neural network solution of the electronic Schrödinger equation J. Hermann Zeno Schätzle Frank Noé 144 444 0 16 Sep 2019