Cover Image

A Non Linear Spectral Graph Neural Network Simulator for More Stable and Accurate Rollouts

Fuente: arXiv

Saved in:

Bibliographic Details
Main Authors:	Salman, Salman N., Shteingolts, Sergey A., Levie, Ron, Mendels, Dan
Format:	Preprint
Published:	2026
Subjects:	Chemical Physics
Online Access:	Acceder al recurso
Tags:	Add Tag No Tags, Be the first to tag this record!

Similar Items

Dynamical Data for More Efficient and Generalizable Learning: A Case Study in Disordered Elastic Networks
by: Salman, Salman N., et al.
Published: (2025)

Enabling Structure-Only Initialization and Out-of-Distribution Generalization in GNN-based Molecular Dynamics Simulators
by: Shteingolts, S. A., et al.
Published: (2026)

Collective Variable-Guided Engineering of the Free-Energy Surface of a Small Peptide
by: Medaparambath, Muralika, et al.
Published: (2026)

Egret-1: Pretrained Neural Network Potentials for Efficient and Accurate Bioorganic Simulation
by: Mann, Elias L., et al.
Published: (2025)

Experimentally Accurate Graph Neural Network Predictions of Core-Electron Binding Energies
by: Fouda, Adam E. A., et al.
Published: (2026)

Heterogeneity in Point Defect Distribution and Mobility in Solid Ion Conductors
by: Limon, Md Salman Rabbi, et al.
Published: (2023)

Accurate Numerical Simulations of Open Quantum Systems Using Spectral Tensor Trains
by: Grimm, Ryan T., et al.
Published: (2024)

Modulation of Point Defect Properties Near Surfaces in Metal Halide Perovskites
by: Ahmad, Bilal, et al.
Published: (2024)

XANE(3): An E(3)-Equivariant Graph Neural Network for Accurate Prediction of XANES Spectra from Atomic Structures
by: Grizzi, Vitor F., et al.
Published: (2026)

Highly Accurate Real-space Electron Densities with Neural Networks
by: Cheng, Lixue, et al.
Published: (2024)

Simulating Non-Markovian Quantum Dynamics on NISQ Computers Using the Hierarchical Equations of Motion
by: Dan, Xiaohan, et al.
Published: (2024)

Neural Network Potential with Multi-Resolution Approach Enables Accurate Prediction of Reaction Free Energies in Solution
by: Pultar, Felix, et al.
Published: (2024)

A Graph Neural Network-Based Approach to XANES Data Analysis
by: Zhan, Fei, et al.
Published: (2022)

Enhancing Open Quantum Dynamics Simulations Using Neural Network-Based Non-Markovian Stochastic Schrödinger Equation Method
by: Lin, Kaihan, et al.
Published: (2024)

Accurate Computation of Quantum Excited States with Neural Networks
by: Pfau, David, et al.
Published: (2023)

Projection-Based Memory Kernel Coupling Theory for Quantum Dynamics: A Stable Framework for Non-Markovian Simulations
by: Liu, Wei, et al.
Published: (2026)

Combining Graph Neural Networks and Mixed Integer Linear Programming for Molecular Inference under the Two-Layered Model
by: Zhu, Jianshen, et al.
Published: (2025)

Towards Linearly Scaling and Chemically Accurate Global Machine Learning Force Fields for Large Molecules
by: Kabylda, Adil, et al.
Published: (2022)

Stable and Accurate Orbital-Free DFT Powered by Machine Learning
by: Remme, Roman, et al.
Published: (2025)

Correlation-Converged Virtual Orbitals for Accurate and Efficient Quantum Molecular Simulations
by: Wang, Qian, et al.
Published: (2026)

Simulating Quantum Many-Body States with Neural-Network Exponential Ansatz
by: Zeng, Weillei, et al.
Published: (2024)

The Bigger the Better? Accurate Molecular Potential Energy Surfaces from Minimalist Neural Networks
by: Käser, Silvan, et al.
Published: (2024)

Transfer Learning Meets Embedded Correlated Wavefunction Theory for Chemically Accurate Molecular Simulations: Application to Calcium Carbonate Ion-Pairing
by: Bian, Xuezhi, et al.
Published: (2026)

Scaling Graph Neural Networks to Large Proteins
by: Airas, Justin, et al.
Published: (2024)

A Simple and Efficient Equivariant Message Passing Neural Network Model for Non-Local Potential Energy Surface
by: Wu, Yibin, et al.
Published: (2024)

Scalable Hybrid Deep Neural Networks/Polarizable Potentials Biomolecular Simulations including long-range effects
by: Inizan, Théo Jaffrelot, et al.
Published: (2022)

Accelerating Molecular Dynamics Simulations with Foundation Neural Network Models using Multiple Time-Step and Distillation
by: Cattin, Côme, et al.
Published: (2025)

Implicitly Restarted Lanczos Enables Chemically-Accurate Shallow Neural Quantum States
by: Liu, Wei, et al.
Published: (2026)

Graph Neural Networks for Surfactant Multi-Property Prediction
by: Brozos, Christoforos, et al.
Published: (2024)

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

QuantumBind-RBFE: Accurate Relative Binding Free Energy Calculations Using Neural Network Potentials
by: Zariquiey, Francesc Sabanés, et al.
Published: (2025)

Impact of Local Descriptors Derived from Machine Learning Potentials in Graph Neural Networks for Molecular Property Prediction
by: Uchiyama, Ryoichi, et al.
Published: (2026)

Neural Network Assisted Fermionic Compression Encoding: A Lossy-QSCI Framework for Resource-Efficient Ground-State Simulations
by: Chen, Yu-cheng, et al.
Published: (2025)

Spectral signatures of the Markovian to Non-Markovian transition in open quantum systems
by: Li, Zeng-Zhao, et al.
Published: (2024)

NepoIP/MM: Towards Accurate Biomolecular Simulation with a Machine Learning/Molecular Mechanics Model Incorporating Polarization Effects
by: Song, Ge, et al.
Published: (2025)

Integrating Density Functional Theory with Deep Neural Networks for Accurate Voltage Prediction in Alkali-Metal-Ion Battery Materials
by: Hossain, Sk Mujaffar, et al.
Published: (2025)

Fast and Accurate Uncertainty Estimation in Chemical Machine Learning
by: Musil, Felix, et al.
Published: (2018)

Neural Network Solution of Non-Markovian Quantum State Diffusion and Operator Construction of Quantum Stochastic Process
by: Zhang, Jiaji, et al.
Published: (2025)

GemNet: Universal Directional Graph Neural Networks for Molecules
by: Gasteiger, Johannes, et al.
Published: (2021)

Making Puzzle Pieces Fit or Reshaping MiMiC for Multiscale Simulations with CP2K and More
by: Antalík, Andrej, et al.
Published: (2025)