Cover Image

Many-Body Coarse-Grained Molecular Dynamics with the Atomic Cluster Expansion

Fuente: arXiv

Saved in:

Bibliographic Details
Main Authors:	Wang, Yangshuai, Csanyi, Gabor, Ortner, Christoph
Format:	Preprint
Published:	2025
Subjects:	Computational Physics
Online Access:	Acceder al recurso
Tags:	Add Tag No Tags, Be the first to tag this record!

Similar Items

An Atomic Cluster Expansion Potential for Twisted Multilayer Graphene
by: Wang, Yangshuai, et al.
Published: (2025)

Regularity Priors for the Linear Atomic Cluster Expansion
by: Darby, James P., et al.
Published: (2026)

Atomic Cluster Expansion without Self-Interaction
by: Ho, Cheuk Hin, et al.
Published: (2024)

Surrogate models for vibrational entropy based on a spatial decomposition
by: Torabi, Tina, et al.
Published: (2024)

Higher-order Far-field Boundary Conditions for Crystalline Defects
by: Braun, Julian, et al.
Published: (2022)

A Posteriori Error Estimate and Adaptivity for QM/MM Models of Crystalline Defects
by: Wang, Yangshuai, et al.
Published: (2022)

Self-consistent Coulomb interactions for machine learning interatomic potentials
by: Thomas, Jack, et al.
Published: (2024)

Flexible Uncertainty Calibration for Machine-Learned Interatomic Potentials
by: Ho, Cheuk Hin, et al.
Published: (2025)

Convergence of Body-Orders in Linear Atomic Cluster Expansions
by: Tan, Apolinario Miguel, et al.
Published: (2025)

Operator Forces For Coarse-Grained Molecular Dynamics
by: Klein, Leon, et al.
Published: (2025)

Hessian Matching for Machine-Learned Coarse-Grained Molecular Dynamics
by: Murdeshwar, Sanya, et al.
Published: (2026)

Exact Screening-Ranged Expansions for Many-Body Electrostatics
by: Siryk, Sergii V., et al.
Published: (2025)

Hyperparameter Optimization for Atomic Cluster Expansion Potentials
by: Toit, Daniel F. Thomas du, et al.
Published: (2024)

Adaptive Quasicontinuum Methods and Simulations for Crystal Defects with a Theory based Unified a Posteriori Error Estimate
by: Wang, Hao, et al.
Published: (2023)

Equivariant Matrix Function Neural Networks
by: Batatia, Ilyes, et al.
Published: (2023)

Tensor Network Loop Cluster Expansions for Quantum Many-Body Problems
by: Gray, Johnnie, et al.
Published: (2025)

Energy-Based Coarse-Graining in Molecular Dynamics: A Flow-Based Framework without Data
by: Stupp, Maximilian, et al.
Published: (2025)

Geometry-Preserving Nudged Elastic Band and Dimer Methods under Anisotropic Force Uncertainty
by: Yu, Yifan, et al.
Published: (2026)

Towards Routine Condensed Phase Simulations with Delta-Learned Coupled Cluster Accuracy: Application to Liquid Water
by: O'Neill, Niamh, et al.
Published: (2025)

Understanding Dynamics in Coarse-Grained Models: V. Extension of Coarse-Grained Dynamics Theory to Non-Hard Sphere Systems
by: Jin, Jaehyeok, et al.
Published: (2024)

Understanding Dynamics in Coarse-Grained Models: IV. Connection of Fine-Grained and Coarse-Grained Dynamics with the Stokes-Einstein and Stokes-Einstein-Debye Relations
by: Jin, Jaehyeok, et al.
Published: (2024)

How Accurate Are DFT Forces? Unexpectedly Large Uncertainties in Molecular Datasets
by: Kuryla, Domantas, et al.
Published: (2025)

MolCluster: Integrating Graph Neural Network with Community Detection for Coarse-Grained Mapping
by: Zhong, Zhixuan, et al.
Published: (2025)

Low-Scaling Many-Body Green's Function Calculations for Molecular Systems via Interacting-Bath Dynamical Embedding Theory
by: Venturella, Christian, et al.
Published: (2026)

Electron-Informed Coarse-Graining Molecular Representation Learning for Real-World Molecular Physics
by: Na, Gyoung S., et al.
Published: (2026)

Coarse-Grained Dynamics with Spatial Disorder and Non-Markovian Memory
by: Liu, Chuyi, et al.
Published: (2026)

Beyond Adam: Disentangling Optimizer Effects in the Fine-Tuning of Atomistic Foundation Models
by: Liu, Xiaoqing, et al.
Published: (2025)

Local Surrogates for Harmonic Vibrational Entropy in Multilattices
by: Torabi, Tina, et al.
Published: (2026)

Fast automatically differentiable matrix functions and applications in molecular simulations
by: Torabi, Tina, et al.
Published: (2024)

Integrating Graph Neural Networks and Many-Body Expansion Theory for Potential Energy Surfaces
by: Chen, Siqi, et al.
Published: (2024)

Ab-Initio Approach to Many-Body Quantum Spin Dynamics
by: Dubey, Aditya, et al.
Published: (2024)

Formulation and Analysis of Blended Atomistic to Higher-Order Continuum Coupling Methods for Crystalline Defects
by: Lu, Junfeng, et al.
Published: (2025)

Thermodynamically Informed Multimodal Learning of High-Dimensional Free Energy Models in Molecular Coarse Graining
by: Duschatko, Blake R., et al.
Published: (2024)

Symmetry-Protected Basin Localization in Variational Quantum Eigensolvers
by: Wang, Yangshuai
Published: (2026)

Boltzmann Generators and the New Frontier of Computational Sampling in Many-Body Systems
by: Coretti, Alessandro, et al.
Published: (2024)

Generalized Time-Coarse Graining via an Operator Cumulant Expansion
by: Bello, Leon, et al.
Published: (2025)

Multiple Quantum Many-Body Clustering Probed by Dynamical Decoupling
by: Sequeiros, Gerónimo, et al.
Published: (2025)

Many-Body Super- and Subradiance in Ordered Atomic Arrays
by: Douglas, Alec, et al.
Published: (2026)

Many-Body Dissipative Particle Dynamics with the MARTINI "Lego" approach
by: Carnevale, Luis H., et al.
Published: (2023)

A Study on the Fine-Tuning Performance of Universal Machine-Learned Interatomic Potentials (U-MLIPs)
by: Liu, Xiaoqing, et al.
Published: (2025)