A deep neural network for molecular wave functions in quasi-atomic
minimal basis representation

A deep neural network for molecular wave functions in quasi-atomic minimal basis representation

11 May 2020

Kristof T. Schütt

Papers citing "A deep neural network for molecular wave functions in quasi-atomic minimal basis representation"

15 / 15 papers shown

Title
Enhancing the Scalability and Applicability of Kohn-Sham Hamiltonians for Molecular Systems Yunyang Li Zaishuo Xia Lin Huang Xinran Wei Han Yang ... Zun Wang Chang-Shu Liu Jia Zhang Bin Shao Mark B. Gerstein 77 0 0 26 Feb 2025
Self-Consistency Training for Density-Functional-Theory Hamiltonian Prediction He Zhang Chang-Shu Liu Zun Wang Xinran Wei Siyuan Liu Nanning Zheng Bin Shao Tie-Yan Liu 48 4 0 14 Mar 2024
Universal Machine Learning Kohn-Sham Hamiltonian for Materials Yang Zhong Hongyu Yu Ji-Hui Yang Xingyu Guo Hongjun Xiang X. Gong 20 17 0 14 Feb 2024
Variational Monte Carlo on a Budget -- Fine-tuning pre-trained Neural Wavefunctions Michael Scherbela Leon Gerard Philipp Grohs 35 5 0 15 Jul 2023
QH9: A Quantum Hamiltonian Prediction Benchmark for QM9 Molecules Haiyang Yu Meng Liu Youzhi Luo A. Strasser X. Qian Xiaoning Qian Shuiwang Ji 18 20 0 15 Jun 2023
Towards a Foundation Model for Neural Network Wavefunctions Michael Scherbela Leon Gerard Philipp Grohs 32 8 0 17 Mar 2023
Graph neural networks for materials science and chemistry Patrick Reiser Marlen Neubert André Eberhard Luca Torresi Chen Zhou ... Houssam Metni Clint van Hoesel Henrik Schopmans T. Sommer Pascal Friederich GNN AI4CE 50 373 0 05 Aug 2022
Electronic-structure properties from atom-centered predictions of the electron density Andrea Grisafi Alan M Lewis M. Rossi Michele Ceriotti 17 20 0 28 Jun 2022
Accurate Machine Learned Quantum-Mechanical Force Fields for Biomolecular Simulations Oliver T. Unke M. Stohr Stefan Ganscha Thomas Unterthiner Hartmut Maennel ... Daniel Ahlin M. Gastegger L. M. Sandonas A. Tkatchenko Klaus-Robert Muller AI4CE 40 18 0 17 May 2022
SE(3)-equivariant prediction of molecular wavefunctions and electronic densities Oliver T. Unke Mihail Bogojeski M. Gastegger Mario Geiger Tess E. Smidt Klaus-Robert Muller 31 86 0 04 Jun 2021
Machine Learning Force Fields Oliver T. Unke Stefan Chmiela H. E. Sauceda M. Gastegger I. Poltavsky Kristof T. Schütt A. Tkatchenko K. Müller AI4CE 34 888 0 14 Oct 2020
Convergence to the fixed-node limit in deep variational Monte Carlo Zeno Schätzle J. Hermann Frank Noé 11 17 0 11 Oct 2020
Machine learning for electronically excited states of molecules Julia Westermayr P. Marquetand 19 257 0 10 Jul 2020
Machine learning and excited-state molecular dynamics Julia Westermayr P. Marquetand AI4CE 11 56 0 28 May 2020
Deep neural network solution of the electronic Schrödinger equation J. Hermann Zeno Schätzle Frank Noé 149 448 0 16 Sep 2019