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The dark side of the forces: assessing non-conservative force models for atomistic machine learning

16 December 2024

Papers citing "The dark side of the forces: assessing non-conservative force models for atomistic machine learning"

22 / 22 papers shown

Title
FlashMD: long-stride, universal prediction of molecular dynamics Filippo Bigi Sanggyu Chong Agustinus Kristiadi Michele Ceriotti AI4CE 87 1 0 25 May 2025
How simple can you go? An off-the-shelf transformer approach to molecular dynamics Max Eissler Tim Korjakow Stefan Ganscha Oliver T. Unke Klaus-Robert Müller Stefan Gugler 130 2 0 03 Mar 2025
The Importance of Being Scalable: Improving the Speed and Accuracy of Neural Network Interatomic Potentials Across Chemical Domains Eric Qu Aditi S. Krishnapriyan LRM 69 14 0 31 Oct 2024
Open Materials 2024 (OMat24) Inorganic Materials Dataset and Models Luis Barroso-Luque Muhammed Shuaibi Xiang Fu Brandon M. Wood Misko Dzamba Meng Gao Ammar Rizvi C. L. Zitnick Zachary W. Ulissi AI4CE PINN 101 22 0 16 Oct 2024
Physical Consistency Bridges Heterogeneous Data in Molecular Multi-Task Learning Yuxuan Ren Dihan Zheng Chang-Shu Liu Peiran Jin Yu Shi Lin Huang Jiyan He Shengjie Luo Tao Qin Tie-Yan Liu AI4CE 120 2 0 14 Oct 2024
Probing the effects of broken symmetries in machine learning Marcel F. Langer Sergey Pozdnyakov Michele Ceriotti AI4CE 85 10 0 25 Jun 2024
Protein Conformation Generation via Force-Guided SE(3) Diffusion Models Yan Wang Lihao Wang Yuning Shen Yiqun Wang Huizhuo Yuan Yue Wu Quanquan Gu DiffM 102 34 0 21 Mar 2024
A Hitchhiker's Guide to Geometric GNNs for 3D Atomic Systems Alexandre Duval Simon Mathis Chaitanya K. Joshi Victor Schmidt Santiago Miret Fragkiskos D. Malliaros Taco S. Cohen Pietro Lio Yoshua Bengio Michael M. Bronstein 3DV AI4CE 184 69 0 12 Dec 2023
Revisiting Data Augmentation for Rotational Invariance in Convolutional Neural Networks F. Quiroga Franco Ronchetti Laura Lanzarini A. F. Bariviera 64 36 0 12 Oct 2023
EquiformerV2: Improved Equivariant Transformer for Scaling to Higher-Degree Representations Yidong Liao Brandon M. Wood Abhishek Das Tess E. Smidt 146 159 0 21 Jun 2023
Smooth, exact rotational symmetrization for deep learning on point clouds Sergey Pozdnyakov Michele Ceriotti 3DPC 100 30 0 30 May 2023
SPICE, A Dataset of Drug-like Molecules and Peptides for Training Machine Learning Potentials Peter K. Eastman P. Behara David L. Dotson Raimondas Galvelis John E. Herr ... J. Chodera Benjamin P. Pritchard Yuanqing Wang Gianni De Fabritiis T. Markland 128 113 0 21 Sep 2022
The Open Catalyst 2022 (OC22) Dataset and Challenges for Oxide Electrocatalysts Richard Tran Janice Lan Muhammed Shuaibi Brandon M. Wood Siddharth Goyal ... Jehad Abed Oleksandr Voznyy Edward H. Sargent Zachary W. Ulissi C. L. Zitnick 142 186 0 17 Jun 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 99 507 0 15 Jun 2022
Unified theory of atom-centered representations and message-passing machine-learning schemes Jigyasa Nigam Sergey Pozdnyakov Guillaume Fraux Michele Ceriotti AI4CE 46 36 0 03 Feb 2022
Scalars are universal: Equivariant machine learning, structured like classical physics Soledad Villar D. Hogg Kate Storey-Fisher Weichi Yao Ben Blum-Smith PINN AI4CE 86 136 0 11 Jun 2021
GemNet: Universal Directional Graph Neural Networks for Molecules Johannes Klicpera Florian Becker Stephan Günnemann AI4CE 183 465 0 02 Jun 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 343 1,340 0 08 Jan 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 331 540 0 20 Oct 2020
Machine Learning Force Fields Oliver T. Unke Stefan Chmiela H. E. Sauceda M. Gastegger I. Poltavsky Kristof T. Schütt A. Tkatchenko K. Müller AI4CE 154 940 0 14 Oct 2020
Graph Neural Networks: A Review of Methods and Applications Jie Zhou Ganqu Cui Shengding Hu Zhengyan Zhang Cheng Yang Zhiyuan Liu Lifeng Wang Changcheng Li Maosong Sun AI4CE GNN 1.2K 5,605 0 20 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 86 407 0 04 Dec 2018