TorchMD: A deep learning framework for molecular simulations

22 December 2020

Frank Noe

Papers citing "TorchMD: A deep learning framework for molecular simulations"

21 / 21 papers shown

Title
Surrogate modeling of Cellular-Potts Agent-Based Models as a segmentation task using the U-Net neural network architecture Tien Comlekoglu J. Q. Toledo-Marín Tina Comlekoglu Douglas W. DeSimone Shayn M. Peirce Geoffrey C. Fox J. Glazier 159 1 0 01 May 2025
Generative diffusion model surrogates for mechanistic agent-based biological models Tien Comlekoglu J. Q. Toledo-Marín Douglas W. DeSimone Shayn M. Peirce Geoffrey C. Fox J. Glazier DiffM MedIm 139 1 0 01 May 2025
Equivariant Masked Position Prediction for Efficient Molecular Representation Junyi An Chao Qu Yun-Fei Shi XinHao Liu Qianwei Tang Fenglei Cao Yuan Qi 101 0 0 12 Feb 2025
AMARO: All Heavy-Atom Transferable Neural Network Potentials of Protein Thermodynamics Antonio Mirarchi Raúl P. Peláez Guillem Simeon Gianni De Fabritiis 93 3 0 26 Sep 2024
chemtrain: Learning Deep Potential Models via Automatic Differentiation and Statistical Physics Paul Fuchs Stephan Thaler Sebastien Röcken Julija Zavadlav DiffM 162 10 0 28 Aug 2024
Molecule Graph Networks with Many-body Equivariant Interactions Zetian Mao Jiawen Li Chen Liang Diptesh Das Masato Sumita Koji Tsuda Kelin Xia Koji Tsuda 114 1 0 19 Jun 2024
Pretraining Strategy for Neural Potentials Zehua Zhang Zijie Li A. Farimani AI4CE 76 0 0 24 Feb 2024
Differentiable Simulations for Enhanced Sampling of Rare Events Martin Sípka Johannes C. B. Dietschreit Lukáš Grajciar Rafael Gómez-Bombarelli 127 11 0 09 Jan 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 73 76 0 14 Dec 2022
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 78 65 0 11 Dec 2022
Forces are not Enough: Benchmark and Critical Evaluation for Machine Learning Force Fields with Molecular Simulations Xiang Fu Zhenghao Wu Wujie Wang T. Xie S. Keten Rafael Gómez-Bombarelli Tommi Jaakkola 93 146 0 13 Oct 2022
ImmunoLingo: Linguistics-based formalization of the antibody language Mai Ha Vu Philippe A. Robert Rahmad Akbar B. Swiatczak G. K. Sandve Dag Trygve Tryslew Haug Victor Greiff AI4CE 99 8 0 26 Sep 2022
Learning Pair Potentials using Differentiable Simulations Wujie Wang Zhenghao Wu Rafael Gómez-Bombarelli 82 26 0 16 Sep 2022
Building Robust Machine Learning Models for Small Chemical Science Data: The Case of Shear Viscosity Nikhil V. S. Avula S. K. Veesam Sudarshan Behera S. Balasubramanian 55 8 0 23 Aug 2022
Thermodynamics-inspired Explanations of Artificial Intelligence S. Mehdi P. Tiwary AI4CE 56 18 0 27 Jun 2022
Automatic Identification of Chemical Moieties Jonas Lederer M. Gastegger Kristof T. Schütt Michael C. Kampffmeyer Klaus-Robert Muller Oliver T. Unke 69 5 0 30 Mar 2022
Differentiable Matrix Elements with MadJax Lukas Heinrich Michael Kagan 58 20 0 28 Feb 2022
TorchMD-NET: Equivariant Transformers for Neural Network based Molecular Potentials Philipp Thölke Gianni De Fabritiis AI4CE 125 197 0 05 Feb 2022
Graph Neural Networks Accelerated Molecular Dynamics Zijie Li Kazem Meidani Prakarsh Yadav A. Farimani GNN AI4CE 70 59 0 06 Dec 2021
Learning neural network potentials from experimental data via Differentiable Trajectory Reweighting Stephan Thaler Julija Zavadlav 79 71 0 02 Jun 2021
Coupling streaming AI and HPC ensembles to achieve 100-1000x faster biomolecular simulations Alexander Brace I. Yakushin Heng Ma Anda Trifan T. Munson Ian Foster A. Ramanathan Hyungro Lee Matteo Turilli S. Jha AI4CE 62 20 0 10 Apr 2021