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

17 September 2020

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

32 / 32 papers shown

Title
Learning Equivariant Non-Local Electron Density Functionals Nicholas Gao Eike Eberhard Stephan Günnemann 28 1 0 10 Oct 2024
Machine learning approach for vibronically renormalized electronic band structures Niraj Aryal Sheng Zhang Weiguo Yin Gia-Wei Chern 18 0 0 03 Sep 2024
Data-driven Modeling in Metrology -- A Short Introduction, Current Developments and Future Perspectives Linda-Sophie Schneider Patrick Krauss N. Schiering Christopher Syben Richard Schielein Andreas Maier AI4CE 40 1 0 24 Jun 2024
NeuralSCF: Neural network self-consistent fields for density functional theory Feitong Song Ji Feng 38 0 0 22 Jun 2024
Physics-integrated generative modeling using attentive planar normalizing flow based variational autoencoder Sheikh Waqas Akhtar DRL 25 0 0 18 Apr 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 43 3 0 06 Feb 2024
Deep Learning with Physics Priors as Generalized Regularizers Frank Liu Agniva Chowdhury BDL PINN AI4CE 40 3 0 14 Dec 2023
$Generating QM1B with PySCF$_{\text{IPU}}$$ Generating QM1B with PySCF $_{\text{IPU}}$ Alexander Mathiasen Hatem Helal Kerstin Klaser Paul Balanca Josef Dean Carlo Luschi Dominique Beaini Andrew Fitzgibbon Dominic Masters 25 1 0 02 Nov 2023
Grad DFT: a software library for machine learning enhanced density functional theory Pablo Antonio Moreno Casares Jack S. Baker Matija Medvidović Roberto Dos Reis J. M. Arrazola 8 8 0 23 Sep 2023
Variational principle to regularize machine-learned density functionals: the non-interacting kinetic-energy functional Pablo Del Mazo-Sevillano J. Hermann 14 12 0 30 Jun 2023
D4FT: A Deep Learning Approach to Kohn-Sham Density Functional Theory Tianbo Li Min-Bin Lin Zheyuan Hu Kunhao Zheng G. Vignale Kenji Kawaguchi A. Neto K. Novoselov Shuicheng Yan 118 9 0 01 Mar 2023
SchNetPack 2.0: A neural network toolbox for atomistic machine learning Kristof T. Schütt Stefaan S. P. Hessmann Niklas W. A. Gebauer Jonas Lederer M. Gastegger 25 59 0 11 Dec 2022
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
A composable machine-learning approach for steady-state simulations on high-resolution grids Rishikesh Ranade C. Hill Lalit Ghule Jay Pathak AI4CE 28 7 0 11 Oct 2022
Constants of motion network M. F. Kasim Yi Heng Lim 31 4 0 22 Aug 2022
A Transferable Recommender Approach for Selecting the Best Density Functional Approximations in Chemical Discovery Chenru Duan Aditya Nandy Ralf Meyer N. Arunachalam Heather J. Kulik 11 15 0 21 Jul 2022
Evolving symbolic density functionals He Ma Arunachalam Narayanaswamy Patrick F. Riley Li Li 23 31 0 03 Mar 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 10 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
How Well Does Kohn-Sham Regularizer Work for Weakly Correlated Systems? Bhupalee Kalita Ryan Pederson Jielun Chen Li Li K. Burke 11 8 0 28 Oct 2021
DQC: a Python program package for Differentiable Quantum Chemistry M. F. Kasim S. Lehtola S. Vinko 17 34 0 22 Oct 2021
A composable autoencoder-based iterative algorithm for accelerating numerical simulations Rishikesh Ranade C. Hill Haiyang He Amir Maleki Norman Chang Jay Pathak AI4CE 41 6 0 07 Oct 2021
Differentiable Physics: A Position Piece Bharath Ramsundar Dilip Krishnamurthy V. Viswanathan PINN AI4CE 37 14 0 14 Sep 2021
Known Operator Learning and Hybrid Machine Learning in Medical Imaging -- A Review of the Past, the Present, and the Future Andreas K. Maier Harald Kostler M. Heisig P. Krauss S. Yang MedIm 31 29 0 10 Aug 2021
Physics perception in sloshing scenes with guaranteed thermodynamic consistency B. Moya Alberto Badías D. González Francisco Chinesta Elías Cueto 32 14 0 24 Jun 2021
Informing Geometric Deep Learning with Electronic Interactions to Accelerate Quantum Chemistry Zhuoran Qiao Anders S. Christensen Matthew Welborn F. Manby Anima Anandkumar Thomas F. Miller 16 74 0 31 May 2021
Physics-Integrated Variational Autoencoders for Robust and Interpretable Generative Modeling Naoya Takeishi Alexandros Kalousis DRL AI4CE 30 54 0 25 Feb 2021
Learning the exchange-correlation functional from nature with fully differentiable density functional theory M. F. Kasim S. Vinko 19 65 0 08 Feb 2021
Machine learning accelerated computational fluid dynamics Dmitrii Kochkov Jamie A. Smith Ayya Alieva Qing Wang M. Brenner Stephan Hoyer AI4CE 34 827 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