Title
Predicting solvation free energies with an implicit solvent machine learning potential Sebastien Röcken A. F. Burnet Julija Zavadlav AI4Cl AI4CE 155 5 0 31 May 2024
Scaling the leading accuracy of deep equivariant models to biomolecular simulations of realistic size Albert Musaelian A. Johansson Simon L. Batzner Boris Kozinsky 75 55 0 20 Apr 2023
Ewald-based Long-Range Message Passing for Molecular Graphs Arthur Kosmala Johannes Gasteiger Nicholas Gao Stephan Günnemann 122 30 0 08 Mar 2023
Statistically Optimal Force Aggregation for Coarse-Graining Molecular Dynamics Andreas Krämer Aleksander E. P. Durumeric N. Charron Yaoyi Chen C. Clementi Frank Noé AI4CE 65 20 0 14 Feb 2023
Two for One: Diffusion Models and Force Fields for Coarse-Grained Molecular Dynamics Marloes Arts Victor Garcia Satorras Chin-Wei Huang Daniel Zuegner Marco Federici C. Clementi Frank Noé Robert Pinsler Rianne van den Berg DiffM 91 91 0 01 Feb 2023
Machine Learning Coarse-Grained Potentials of Protein Thermodynamics Maciej Majewski Adriana Pérez Philipp Thölke Stefan Doerr N. Charron T. Giorgino B. Husic C. Clementi Frank Noé Gianni De Fabritiis AI4CE 68 76 0 14 Dec 2022
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
So3krates: Equivariant attention for interactions on arbitrary length-scales in molecular systems J. Frank Oliver T. Unke Klaus-Robert Muller 53 44 0 28 May 2022
Contrastive Learning of Coarse-Grained Force Fields Xinqiang Ding Bin W. Zhang 61 21 0 22 May 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 68 18 0 17 May 2022
TorchMD-NET: Equivariant Transformers for Neural Network based Molecular Potentials Philipp Thölke Gianni De Fabritiis AI4CE 91 197 0 05 Feb 2022
Machine Learning Implicit Solvation for Molecular Dynamics Yaoyi Chen Andreas Krämer N. Charron B. Husic C. Clementi Frank Noé AI4CE 33 59 0 14 Jun 2021
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
E(3)-Equivariant Graph Neural Networks for Data-Efficient and Accurate Interatomic Potentials Simon L. Batzner Albert Musaelian Lixin Sun Mario Geiger J. Mailoa M. Kornbluth N. Molinari Tess E. Smidt Boris Kozinsky 302 1,309 0 08 Jan 2021
Coarse Graining Molecular Dynamics with Graph Neural Networks B. Husic N. Charron Dominik Lemm Jiang Wang Adria Pérez ... Yaoyi Chen Simon Olsson Gianni De Fabritiis Frank Noé C. Clementi AI4CE 98 160 0 22 Jul 2020
Coarse-Graining Auto-Encoders for Molecular Dynamics Wujie Wang Rafael Gómez-Bombarelli AI4CE 53 167 0 06 Dec 2018
Machine Learning of coarse-grained Molecular Dynamics Force Fields Jiang Wang Simon Olsson C. Wehmeyer Adria Pérez Nicholas E. Charron Gianni De Fabritiis Frank Noe C. Clementi AI4CE 38 405 0 04 Dec 2018
Graph Attention Networks Petar Velickovic Guillem Cucurull Arantxa Casanova Adriana Romero Pietro Lio Yoshua Bengio GNN 481 20,233 0 30 Oct 2017
Predictive Coarse-Graining M. Schöberl N. Zabaras P. Koutsourelakis 138 34 0 26 May 2016