Imagen de Portada

Smart Reaction Templating: A Graph-Based Method for Automated Molecular Dynamics Input Generation

Fuente: arXiv

Guardado en:

Detalles Bibliográficos
Autores principales:	Konrad, Julian, Meißner, Robert
Formato:	Preprint
Publicado:	2025
Materias:	Computational Engineering, Finance, and Science Materials Science
Acceso en línea:	Acceder al recurso
Etiquetas:	Agregar Etiqueta Sin Etiquetas, Sea el primero en etiquetar este registro!

Ejemplares similares

Graph-Network-Based Predictive Modeling for Highly Cross-Linked Polymer Systems
por: Lee, Wonseok, et al.
Publicado: (2023)

Influence of Local Icosahedral Short-Range Order on the Magnetization Dynamics of Amorphous Cobalt-Iron Nanodisks
por: Burgos-Parra, Erick, et al.
Publicado: (2026)

Constrained B-Spline Based Everett Map Construction for Modeling Static Hysteresis Behavior
por: Daniels, Bram, et al.
Publicado: (2024)

The Loss Landscape of Powder X-Ray Diffraction-Based Structure Optimization Is Too Rough for Gradient Descent
por: Segal, Nofit, et al.
Publicado: (2025)

A Synthesizability-Guided Pipeline for Materials Discovery
por: Prein, Thorben, et al.
Publicado: (2025)

GRFsaw: A lightweight stochastic microstructure generator
por: Blatny, Lars, et al.
Publicado: (2024)

Persistence is All You Need -- A Topological Lens on Microstructural Characterization
por: Szemer, Maksym, et al.
Publicado: (2025)

A Physics-Enforced Neural Network to Predict Polymer Melt Viscosity
por: Jain, Ayush, et al.
Publicado: (2024)

Material Fingerprinting: A shortcut to material model discovery without solving optimization problems
por: Flaschel, Moritz, et al.
Publicado: (2025)

A multi-scale probabilistic methodology to predict high-cycle fatigue lifetime for alloys with process-induced pores
por: Palchoudhary, Abhishek, et al.
Publicado: (2024)

Automated Constitutive Model Discovery by Pairing Sparse Regression Algorithms with Model Selection Criteria
por: Urrea-Quintero, Jorge-Humberto, et al.
Publicado: (2025)

A Generalizable Framework for Building Executable Domain-Specific LLMs under Data Scarcity: Demonstration on Semiconductor TCAD Simulation
por: Wang, Di, et al.
Publicado: (2026)

What is missing from existing Lithium-Sulfur models to capture coin-cell behaviour?
por: Marinescu, Miss. Elizabeth Olisa Monica
Publicado: (2025)

Multiscale modelling of thermally stressed superelastic polyimide
por: S, Jerome Samuel, et al.
Publicado: (2025)

Variational multiscale enrichment method for dynamic response of hyperelastic materials at finite deformation
por: Arora, Abhishek, et al.
Publicado: (2025)

High-Performance Gradient Evaluation for Complex Soft Materials Using MPI-based DFS Algorithm
por: Bhattacharyya, Anurag
Publicado: (2025)

Non-smooth optimization meets automated material model discovery
por: Flaschel, Moritz, et al.
Publicado: (2025)

Vertex and front-tracking methods for the modeling of microstructure evolution at the solid state: a brief review
por: Bernacki, Marc
Publicado: (2025)

RAAC panels can suddenly collapse before any warning of corrosion-induced surface cracking
por: Korec, E., et al.
Publicado: (2025)

An accurate and robust level-set formulation for multiple junction kinetics
por: Li, Tianchi, et al.
Publicado: (2025)

Lattice Discrete Particle Model (LDPM): Comparison of Various Time Integration Solvers and Implementations
por: Lale, Erol, et al.
Publicado: (2026)

An efficient open-source framework for high-fidelity 3D surface topography and roughness prediction in milling
por: Bakhshan, Hadi, et al.
Publicado: (2026)

Self-supervised feature distillation and design of experiments for efficient training of micromechanical deep learning surrogates
por: Fernandez-Zelaia, Patxi, et al.
Publicado: (2024)

Discovery of Novel Reticular Materials for Carbon Dioxide Capture using GFlowNets
por: Cipcigan, Flaviu, et al.
Publicado: (2023)

Multi-objective Bayesian Optimisation of Spinodoid Cellular Structures for Crush Energy Absorption
por: Kansara, Hirak, et al.
Publicado: (2024)

High-fidelity level-set modeling of diffusive solid-state phase transformations for polycrystalline materials
por: Chandrappa, Nitish, et al.
Publicado: (2024)

Accurate and efficient predictions of keyhole dynamics in laser materials processing using machine learning-aided simulations
por: Zhang, Jiahui, et al.
Publicado: (2024)

Simulating progressive failure in laminated glass beams with a layer-wise randomized phase-field solver
por: Schmidt, Jaroslav, et al.
Publicado: (2023)

The Multiple Time-Stepping Method for 3-Body Interactions in High Performance Molecular Dynamics Simulations
por: Martin, David, et al.
Publicado: (2025)

Physics-Aware POD-Based Learning for Ab initio QEM-Galerkin Simulations of Periodic Nanostructures
por: Veresko, Martin, et al.
Publicado: (2025)

polyGen: A Learning Framework for Atomic-level Polymer Structure Generation
por: Jain, Ayush, et al.
Publicado: (2025)

Extensions of a Line-Graph-Based Method for Token Routing in Decentralized Exchanges
por: Zhang, Yu, et al.
Publicado: (2025)

FOSS solution for Molecular Dynamics Simulation Automation and Collaboration with MDSGAT
por: Nelson, Jai Geddes, et al.
Publicado: (2025)

Disentangle VAE for Molecular Generation
por: Wang, Yanbo, et al.
Publicado: (2022)

A Generative Adversarial Graph Neural Network for Synthetic Time Series Data
por: Gregnanin, Marco, et al.
Publicado: (2026)

A Spectral-based Physics-informed Finite Operator Learning for Prediction of Mechanical Behavior of Microstructures
por: Harandi, Ali, et al.
Publicado: (2024)

Algorithm Selection in Short-Range Molecular Dynamics Simulations
por: Newcome, Samuel James, et al.
Publicado: (2025)

EXFormer: A Multi-Scale Trend-Aware Transformer with Dynamic Variable Selection for Foreign Exchange Returns Prediction
por: Liu, Dinggao, et al.
Publicado: (2025)

Use of Physicochemical Modification Methods for Producing Traditional and Nanomodified Polymeric Composites with Improved Operational Properties
por: Kolosov, Aleksandr E., et al.
Publicado: (2025)

Integrated Finite Element Neural Network (IFENN) for Phase-Field Fracture with Minimal Input and Generalized Geometry-Load Handling
por: Pantidis, Panos, et al.
Publicado: (2025)