Lifelong Machine Learning Potentials

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Lifelong Machine Learning Potentials

10 March 2023

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Papers citing "Lifelong Machine Learning Potentials"

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Title
NEAR: A Training-Free Pre-Estimator of Machine Learning Model Performance Raphael T. Husistein Markus Reiher Marco Eckhoff 242 1 0 20 Feb 2025
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
SpookyNet: Learning Force Fields with Electronic Degrees of Freedom and Nonlocal Effects Oliver T. Unke Stefan Chmiela M. Gastegger Kristof T. Schütt H. E. Sauceda K. Müller 191 255 0 01 May 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 109 918 0 14 Oct 2020
Machine learning for electronically excited states of molecules Julia Westermayr P. Marquetand 59 263 0 10 Jul 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
Machine learning for molecular simulation Frank Noé A. Tkatchenko K. Müller C. Clementi AI4CE 75 664 0 07 Nov 2019
Machine learning enables long time scale molecular photodynamics simulations Julia Westermayr M. Gastegger M. Menger Sebastian Mai L. González Marquetand AI4CE 35 75 0 22 Nov 2018
Less is more: sampling chemical space with active learning Justin S. Smith B. Nebgen Nicholas Lubbers Olexandr Isayev A. Roitberg 60 618 0 28 Jan 2018
WACSF - Weighted Atom-Centered Symmetry Functions as Descriptors in Machine Learning Potentials M. Gastegger Ludwig Schwiedrzik Marius Bittermann Florian Berzsenyi P. Marquetand 38 241 0 15 Dec 2017
Gradient Episodic Memory for Continual Learning David Lopez-Paz MarcÁurelio Ranzato VLM CLL 127 2,735 0 26 Jun 2017
Neural Message Passing for Quantum Chemistry Justin Gilmer S. Schoenholz Patrick F. Riley Oriol Vinyals George E. Dahl 598 7,488 0 04 Apr 2017
Progressive Neural Networks Andrei A. Rusu Neil C. Rabinowitz Guillaume Desjardins Hubert Soyer J. Kirkpatrick Koray Kavukcuoglu Razvan Pascanu R. Hadsell CLL AI4CE 79 2,464 0 15 Jun 2016
An Empirical Investigation of Catastrophic Forgetting in Gradient-Based Neural Networks Ian Goodfellow M. Berk Mirza Xia Da Aaron Courville Yoshua Bengio 149 1,452 0 21 Dec 2013