Kohn-Sham equations as regularizer: building prior knowledge into
machine-learned physics

Kohn-Sham equations as regularizer: building prior knowledge into machine-learned physics

17 September 2020

Patrick F. Riley

Papers citing "Kohn-Sham equations as regularizer: building prior knowledge into machine-learned physics"

12 / 12 papers shown

Title
Learning Equivariant Non-Local Electron Density Functionals Nicholas Gao Eike Eberhard Stephan Günnemann 28 1 0 10 Oct 2024
Reducing the Cost of Quantum Chemical Data By Backpropagating Through Density Functional Theory Alexander Mathiasen Hatem Helal Paul Balanca Adam Krzywaniak Ali Parviz Frederik Hvilshoj Bla.zej Banaszewski Carlo Luschi Andrew William Fitzgibbon 40 3 0 06 Feb 2024
Partial Differential Equations Meet Deep Neural Networks: A Survey Shudong Huang Wentao Feng Chenwei Tang Jiancheng Lv AI4CE AIMat 24 17 0 27 Oct 2022
Constants of motion network M. F. Kasim Yi Heng Lim 23 4 0 22 Aug 2022
AD-NEGF: An End-to-End Differentiable Quantum Transport Simulator for Sensitivity Analysis and Inverse Problems Ying Zhou Xiang Chen Peng Zhang Jun Wang Lei Wang Hongfeng Guo 23 1 0 10 Feb 2022
Self-consistent Gradient-like Eigen Decomposition in Solving Schrödinger Equations Xihan Li Xiang Chen Rasul Tutunov Haitham Bou-Ammar Lei Wang Jun Wang 8 0 0 03 Feb 2022
Large Scale Distributed Linear Algebra With Tensor Processing Units Adam G. M. Lewis J. Beall M. Ganahl M. Hauru Shrestha Basu Mallick G. Vidal 21 23 0 16 Dec 2021
Audacity of huge: overcoming challenges of data scarcity and data quality for machine learning in computational materials discovery Aditya Nandy Chenru Duan Heather J. Kulik AI4CE 25 45 0 02 Nov 2021
DQC: a Python program package for Differentiable Quantum Chemistry M. F. Kasim S. Lehtola S. Vinko 13 34 0 22 Oct 2021
Physics-Integrated Variational Autoencoders for Robust and Interpretable Generative Modeling Naoya Takeishi Alexandros Kalousis DRL AI4CE 24 54 0 25 Feb 2021
Machine learning accelerated computational fluid dynamics Dmitrii Kochkov Jamie A. Smith Ayya Alieva Qing Wang M. Brenner Stephan Hoyer AI4CE 34 826 0 28 Jan 2021
Deep neural network solution of the electronic Schrödinger equation J. Hermann Zeno Schätzle Frank Noé 149 446 0 16 Sep 2019