Reducing the Cost of Quantum Chemical Data By Backpropagating Through
Density Functional Theory

Reducing the Cost of Quantum Chemical Data By Backpropagating Through Density Functional Theory

6 February 2024

Alexander Mathiasen

Paul Balanca

Adam Krzywaniak

Frederik Hvilshoj

Bla.zej Banaszewski

Carlo Luschi

Andrew William Fitzgibbon

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Papers citing "Reducing the Cost of Quantum Chemical Data By Backpropagating Through Density Functional Theory"

9 / 9 papers shown

Title
Towards Foundational Models for Molecular Learning on Large-Scale Multi-Task Datasets Dominique Beaini Shenyang Huang Joao Alex Cunha Zhiyi Li Gabriela Moisescu-Pareja ... Thérence Bois Andrew Fitzgibbon Bla.zej Banaszewski Chad Martin Dominic Masters AI4CE 85 24 0 06 Oct 2023
MACE: Higher Order Equivariant Message Passing Neural Networks for Fast and Accurate Force Fields Ilyes Batatia D. P. Kovács G. Simm Christoph Ortner Gábor Csányi 87 496 0 15 Jun 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 56 94 0 04 Jun 2021
The Open Catalyst 2020 (OC20) Dataset and Community Challenges L. Chanussot Abhishek Das Siddharth Goyal Thibaut Lavril Muhammed Shuaibi ... Brandon M. Wood Junwoong Yoon Devi Parikh C. L. Zitnick Zachary W. Ulissi 282 532 0 20 Oct 2020
Kohn-Sham equations as regularizer: building prior knowledge into machine-learned physics Li Li Stephan Hoyer Ryan Pederson Ruoxi Sun E. D. Cubuk Patrick F. Riley K. Burke AI4CE 79 123 0 17 Sep 2020
Array Programming with NumPy Charles R. Harris K. Millman S. Walt R. Gommers Pauli Virtanen ... Tyler Reddy Warren Weckesser Hameer Abbasi C. Gohlke T. Oliphant 156 14,995 0 18 Jun 2020
Scaling Laws for Neural Language Models Jared Kaplan Sam McCandlish T. Henighan Tom B. Brown B. Chess R. Child Scott Gray Alec Radford Jeff Wu Dario Amodei 611 4,905 0 23 Jan 2020
PyTorch: An Imperative Style, High-Performance Deep Learning Library Adam Paszke Sam Gross Francisco Massa Adam Lerer James Bradbury ... Sasank Chilamkurthy Benoit Steiner Lu Fang Junjie Bai Soumith Chintala ODL 532 42,591 0 03 Dec 2019
Unifying machine learning and quantum chemistry -- a deep neural network for molecular wavefunctions Kristof T. Schütt M. Gastegger A. Tkatchenko K. Müller R. Maurer AI4CE 86 390 0 24 Jun 2019

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