Generalizing Neural Wave Functions

Generalizing Neural Wave Functions

8 February 2023

Stephan Günnemann

Papers citing "Generalizing Neural Wave Functions"

18 / 18 papers shown

Title
Accurate Ab-initio Neural-network Solutions to Large-Scale Electronic Structure Problems Michael Scherbela Nicholas Gao Philipp Grohs Stephan Günnemann 23 0 0 08 Apr 2025
Ab-initio simulation of excited-state potential energy surfaces with transferable deep quantum Monte Carlo Zeno Schätzle P. Szabó Alice Cuzzocrea Frank Noé 37 0 0 25 Mar 2025
Is attention all you need to solve the correlated electron problem? Max Geier Khachatur Nazaryan Timothy Zaklama Liang Fu 33 2 0 07 Feb 2025
Learning Equivariant Non-Local Electron Density Functionals Nicholas Gao Eike Eberhard Stephan Günnemann 26 1 0 10 Oct 2024
Neural Pfaffians: Solving Many Many-Electron Schrödinger Equations Nicholas Gao Stephan Günnemann 30 4 0 23 May 2024
Transferable Neural Wavefunctions for Solids Leon Gerard Michael Scherbela H. Sutterud Matthew Foulkes Philipp Grohs 23 3 0 13 May 2024
Ab-initio variational wave functions for the time-dependent many-electron Schrödinger equation J. Nys Gabriel Pescia Giuseppe Carleo 25 3 0 12 Mar 2024
On Representing Electronic Wave Functions with Sign Equivariant Neural Networks Nicholas Gao Stephan Günnemann 18 2 0 08 Mar 2024
Sorting Out Quantum Monte Carlo Jack Richter-Powell Luca Thiede Alán Aspuru-Guzik D. Duvenaud 14 1 0 09 Nov 2023
Forward Laplacian: A New Computational Framework for Neural Network-based Variational Monte Carlo Rui Li Hao-Tong Ye Du Jiang Xuelan Wen Chuwei Wang ... Xiang Li Di He Ji Chen Weiluo Ren Liwei Wang 19 10 0 17 Jul 2023
Variational Monte Carlo on a Budget -- Fine-tuning pre-trained Neural Wavefunctions Michael Scherbela Leon Gerard Philipp Grohs 25 5 0 15 Jul 2023
Wasserstein Quantum Monte Carlo: A Novel Approach for Solving the Quantum Many-Body Schrödinger Equation Kirill Neklyudov J. Nys Luca Thiede Juan Carrasquilla Qiang Liu Max Welling Alireza Makhzani 14 7 0 06 Jul 2023
Uncertainty Estimation for Molecules: Desiderata and Methods Tom Wollschlager Nicholas Gao Bertrand Charpentier Mohamed Amine Ketata Stephan Günnemann 8 9 0 20 Jun 2023
A Score-Based Model for Learning Neural Wavefunctions Xuan Zhang Shenglong Xu Shuiwang Ji DiffM 15 1 0 25 May 2023
Towards a Foundation Model for Neural Network Wavefunctions Michael Scherbela Leon Gerard Philipp Grohs 16 8 0 17 Mar 2023
Spherical Channels for Modeling Atomic Interactions C. L. Zitnick Abhishek Das Adeesh Kolluru Janice Lan Muhammed Shuaibi Anuroop Sriram Zachary W. Ulissi Brandon M. Wood 74 48 0 29 Jun 2022
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 32 34 0 19 May 2022
Deep neural network solution of the electronic Schrödinger equation J. Hermann Zeno Schätzle Frank Noé 133 444 0 16 Sep 2019