Machine Learning Coarse-Grained Potentials of Protein Thermodynamics

14 December 2022

Papers citing "Machine Learning Coarse-Grained Potentials of Protein Thermodynamics"

21 / 21 papers shown

Title
Universally applicable and tunable graph-based coarse-graining for Machine learning force fields Christoph Brunken Sebastien Boyer Mustafa Omar Martin Maarand Olivier Peltre Solal Attias Bakary Diallo Anastasia Markina Olaf Othersen Oliver E. Bent OOD AI4CE 49 0 0 24 Mar 2025
Predicting the Energy Landscape of Stochastic Dynamical System via Physics-informed Self-supervised Learning Ruikun Li Huandong Wang Qingmin Liao Yong Li 41 0 0 24 Feb 2025
Deep Neural Network for Phonon-Assisted Optical Spectra in Semiconductors Qiangqiang Gu S. K. Pandey Zhanghao Zhouyin 59 0 0 02 Feb 2025
OpenQDC: Open Quantum Data Commons Cristian Gabellini Nikhil Shenoy Stephan Thaler Semih Cantürk Daniel McNeela Dominique Beaini Michael Bronstein Prudencio Tossou AI4CE 77 1 0 29 Nov 2024
The Latent Road to Atoms: Backmapping Coarse-grained Protein Structures with Latent Diffusion Xu Han Yuancheng Sun Kai Chen Kang Liu Qiwei Ye DiffM AI4CE 24 0 0 17 Oct 2024
EquiJump: Protein Dynamics Simulation via SO(3)-Equivariant Stochastic Interpolants Allan dos Santos Costa Ilan Mitnikov Franco Pellegrini Ameya Daigavane Mario Geiger Zhonglin Cao Karsten Kreis Tess E. Smidt E. Küçükbenli J. Jacobson 32 0 0 12 Oct 2024
Deep Signature: Characterization of Large-Scale Molecular Dynamics Tiexin Qin Mengxu Zhu Chunyang Li Terry Lyons Hong Yan Haoliang Li 28 0 0 03 Oct 2024
AMARO: All Heavy-Atom Transferable Neural Network Potentials of Protein Thermodynamics Antonio Mirarchi Raúl P. Peláez Guillem Simeon Gianni de Fabritiis 23 3 0 26 Sep 2024
Generative artificial intelligence for computational chemistry: a roadmap to predicting emergent phenomena P. Tiwary Lukas Herron Richard John Suemin Lee Disha Sanwal Ruiyu Wang AI4CE 16 2 0 04 Sep 2024
F $^3$ low: Frame-to-Frame Coarse-grained Molecular Dynamics with SE(3) Guided Flow Matching Shaoning Li Yusong Wang Mingyu Li Jian Zhang Bin Shao Nanning Zheng Jian Tang 32 3 0 01 May 2024
TorchMD-Net 2.0: Fast Neural Network Potentials for Molecular Simulations Raúl P. Peláez Guillem Simeon Raimondas Galvelis Antonio Mirarchi Peter K. Eastman Stefan Doerr Philipp Thölke T. Markland Gianni de Fabritiis AI4CE 30 12 0 27 Feb 2024
Conditional Normalizing Flows for Active Learning of Coarse-Grained Molecular Representations Henrik Schopmans Pascal Friederich AI4CE 20 1 0 02 Feb 2024
A cyclical route linking fundamental mechanism and AI algorithm: An example from tuning Poisson's ratio in amorphous networks Changliang Zhu Chenchao Fang Zhipeng Jin Baowen Li Xiangying Shen Lei Xu 6 5 0 06 Dec 2023
Navigating protein landscapes with a machine-learned transferable coarse-grained model N. Charron Felix Musil Andrea Guljas Yaoyi Chen Klara Bonneau ... B. Husic Ankit Patel Gianni de Fabritiis Frank Noé C. Clementi AI4CE 16 13 0 27 Oct 2023
DiAMoNDBack: Diffusion-denoising Autoregressive Model for Non-Deterministic Backmapping of Cα Protein Traces Michael S. Jones Kirill Shmilovich Andrew L. Ferguson DiffM 34 12 0 23 Jul 2023
Top-down machine learning of coarse-grained protein force-fields Carles Navarro Maciej Majewski Gianni de Fabritiis AI4CE 15 11 0 20 Jun 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 17 20 0 14 Feb 2023
Analyzing the Performance of Deep Encoder-Decoder Networks as Surrogates for a Diffusion Equation J. Q. Toledo-Marín J. Glazier Geoffrey C. Fox 21 4 0 07 Feb 2023
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 35 18 0 17 May 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 158 246 0 01 May 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 35 158 0 22 Jul 2020