Neural Network Surrogates for Free Energy Computation of Complex Chemical Systems
Fuente:
arXiv
Guardado en:
| Autor principal: | Pornpatcharapong, Wasut |
|---|---|
| Formato: | Preprint |
| Publicado: |
2025
|
| Materias: | |
| Acceso en línea: | |
| Etiquetas: |
Agregar Etiqueta
Sin Etiquetas, Sea el primero en etiquetar este registro!
|
Ejemplares similares
2DNMRGym: An Annotated Experimental Dataset for Atom-Level Molecular Representation Learning in 2D NMR via Surrogate Supervision
por: Li, Yunrui, et al.
Publicado: (2025)
por: Li, Yunrui, et al.
Publicado: (2025)
ChemReasoner: Heuristic Search over a Large Language Model's Knowledge Space using Quantum-Chemical Feedback
por: Sprueill, Henry W., et al.
Publicado: (2024)
por: Sprueill, Henry W., et al.
Publicado: (2024)
MolSpectra: Pre-training 3D Molecular Representation with Multi-modal Energy Spectra
por: Wang, Liang, et al.
Publicado: (2025)
por: Wang, Liang, et al.
Publicado: (2025)
Accurate and scalable exchange-correlation with deep learning
por: Luise, Giulia, et al.
Publicado: (2025)
por: Luise, Giulia, et al.
Publicado: (2025)
${\it Asparagus}$: A Toolkit for Autonomous, User-Guided Construction of Machine-Learned Potential Energy Surfaces
por: Töpfer, Kai, et al.
Publicado: (2024)
por: Töpfer, Kai, et al.
Publicado: (2024)
Kinematics Modeling of Peroxy Free Radicals: A Deep Reinforcement Learning Approach
por: Nayak, Subhadarsi, et al.
Publicado: (2024)
por: Nayak, Subhadarsi, et al.
Publicado: (2024)
DiffSpectra: Molecular Structure Elucidation from Spectra using Diffusion Models
por: Wang, Liang, et al.
Publicado: (2025)
por: Wang, Liang, et al.
Publicado: (2025)
Reasoning-Driven Retrosynthesis Prediction with Large Language Models via Reinforcement Learning
por: Zhang, Situo, et al.
Publicado: (2025)
por: Zhang, Situo, et al.
Publicado: (2025)
AtomDisc: An Atom-level Tokenizer that Boosts Molecular LLMs and Reveals Structure--Property Associations
por: Zhang, Mingxu, et al.
Publicado: (2025)
por: Zhang, Mingxu, et al.
Publicado: (2025)
Molecular Representations for AI in Chemistry and Materials Science: An NLP Perspective
por: JP, Sanjanasri, et al.
Publicado: (2026)
por: JP, Sanjanasri, et al.
Publicado: (2026)
Graph Network-based Structural Simulator: Graph Neural Networks for Structural Dynamics
por: Lucchetti, Alessandro, et al.
Publicado: (2025)
por: Lucchetti, Alessandro, et al.
Publicado: (2025)
Courant: a State-Adaptive Perceiver-Based Neural Surrogate with Local Support and Interpretable Field Decomposition
por: Kumar, Anuj, et al.
Publicado: (2026)
por: Kumar, Anuj, et al.
Publicado: (2026)
A Theoretical Framework for an Efficient Normalizing Flow-Based Solution to the Electronic Schrodinger Equation
por: Freedman, Daniel, et al.
Publicado: (2024)
por: Freedman, Daniel, et al.
Publicado: (2024)
Solving the Discretised Neutron Diffusion Equations using Neural Networks
por: Phillips, T. R. F., et al.
Publicado: (2023)
por: Phillips, T. R. F., et al.
Publicado: (2023)
A neural network machine-learning approach for characterising hydrogen trapping parameters from TDS experiments
por: Marrani, N., et al.
Publicado: (2025)
por: Marrani, N., et al.
Publicado: (2025)
Adaptive Catalyst Discovery Using Multicriteria Bayesian Optimization with Representation Learning
por: Chen, Jie, et al.
Publicado: (2024)
por: Chen, Jie, et al.
Publicado: (2024)
Life cycle assessment for all organic chemicals
por: Chen, Shaohan, et al.
Publicado: (2026)
por: Chen, Shaohan, et al.
Publicado: (2026)
Scale-PINN: Learning Efficient Physics-Informed Neural Networks Through Sequential Correction
por: Chiu, Pao-Hsiung, et al.
Publicado: (2026)
por: Chiu, Pao-Hsiung, et al.
Publicado: (2026)
Multi-task learning for molecular electronic structure approaching coupled-cluster accuracy
por: Tang, Hao, et al.
Publicado: (2024)
por: Tang, Hao, et al.
Publicado: (2024)
Graph Neural PDE Solvers with Conservation and Similarity-Equivariance
por: Horie, Masanobu, et al.
Publicado: (2024)
por: Horie, Masanobu, et al.
Publicado: (2024)
Direct Learning of Calibration-Aware Uncertainty for Neural PDE Surrogates
por: Brito, Carlos Stein
Publicado: (2026)
por: Brito, Carlos Stein
Publicado: (2026)
Known Unknowns: Out-of-Distribution Property Prediction in Materials and Molecules
por: Segal, Nofit, et al.
Publicado: (2025)
por: Segal, Nofit, et al.
Publicado: (2025)
Semi-Supervised Neural Super-Resolution for Mesh-Based Simulations
por: Kim, Jiyeon, et al.
Publicado: (2026)
por: Kim, Jiyeon, et al.
Publicado: (2026)
Graph Neural Networks for Virtual Sensing in Complex Systems: Addressing Heterogeneous Temporal Dynamics
por: Zhao, Mengjie, et al.
Publicado: (2024)
por: Zhao, Mengjie, et al.
Publicado: (2024)
Physics-Informed Neural Networks for Radial Consolidation of Combined Electroosmotic, Vacuum and Surcharge Preloading Considering Smear Effects
por: Li, Dong, et al.
Publicado: (2026)
por: Li, Dong, et al.
Publicado: (2026)
Going with the Speed of Sound: Pushing Neural Surrogates into Highly-turbulent Transonic Regimes
por: Paischer, Fabian, et al.
Publicado: (2025)
por: Paischer, Fabian, et al.
Publicado: (2025)
GradNav: Accelerated Exploration of Potential Energy Surfaces with Gradient-Based Navigation
por: Ock, Janghoon, et al.
Publicado: (2024)
por: Ock, Janghoon, et al.
Publicado: (2024)
Physics-informed Partitioned Coupled Neural Operator for Complex Networks
por: Wu, Weidong, et al.
Publicado: (2024)
por: Wu, Weidong, et al.
Publicado: (2024)
Dynamic Modeling of Precipitation in Electrolyte Systems
por: Kemmerling, Niklas, et al.
Publicado: (2025)
por: Kemmerling, Niklas, et al.
Publicado: (2025)
Teaching Artificial Intelligence to Perform Rapid, Resolution-Invariant Grain Growth Modeling via Fourier Neural Operator
por: Peivaste, Iman, et al.
Publicado: (2025)
por: Peivaste, Iman, et al.
Publicado: (2025)
PI-JEPA: Label-Free Surrogate Pretraining for Coupled Multiphysics Simulation via Operator-Split Latent Prediction
por: Yee, Brandon, et al.
Publicado: (2026)
por: Yee, Brandon, et al.
Publicado: (2026)
Hidformer: Transformer-Style Neural Network in Stock Price Forecasting
por: Szydłowski, Kamil Ł., et al.
Publicado: (2024)
por: Szydłowski, Kamil Ł., et al.
Publicado: (2024)
Equivariant Flow Matching for Symmetry-Breaking Bifurcation Problems
por: Hendriks, Fleur, et al.
Publicado: (2025)
por: Hendriks, Fleur, et al.
Publicado: (2025)
Embedding an ANN-Based Crystal Plasticity Model into the Finite Element Framework using an ABAQUS User-Material Subroutine
por: He, Yuqing, et al.
Publicado: (2024)
por: He, Yuqing, et al.
Publicado: (2024)
Enhancing Heat Sink Efficiency in MOSFETs using Physics Informed Neural Networks: A Systematic Study on Coolant Velocity Estimation
por: Bora, Aniruddha, et al.
Publicado: (2026)
por: Bora, Aniruddha, et al.
Publicado: (2026)
Hybrid Fourier Neural Operator for Surrogate Modeling of Laser Processing with a Quantum-Circuit Mixer
por: Papierz, Mateusz, et al.
Publicado: (2026)
por: Papierz, Mateusz, et al.
Publicado: (2026)
Graph Neural Network Surrogates for Contacting Deformable Bodies with Necessary and Sufficient Contact Detection
por: Dubey, Vijay K., et al.
Publicado: (2025)
por: Dubey, Vijay K., et al.
Publicado: (2025)
VAE-DNN: Energy-Efficient Trainable-by-Parts Surrogate Model For Parametric Partial Differential Equations
por: Zong, Yifei, et al.
Publicado: (2025)
por: Zong, Yifei, et al.
Publicado: (2025)
A finite element solver for a thermodynamically consistent electrolyte model
por: Habscheid, Jan, et al.
Publicado: (2025)
por: Habscheid, Jan, et al.
Publicado: (2025)
Efficient Numerical Schemes for Multidimensional Population Balance Models
por: Inguva, Pavan, et al.
Publicado: (2022)
por: Inguva, Pavan, et al.
Publicado: (2022)
Ejemplares similares
-
2DNMRGym: An Annotated Experimental Dataset for Atom-Level Molecular Representation Learning in 2D NMR via Surrogate Supervision
por: Li, Yunrui, et al.
Publicado: (2025) -
ChemReasoner: Heuristic Search over a Large Language Model's Knowledge Space using Quantum-Chemical Feedback
por: Sprueill, Henry W., et al.
Publicado: (2024) -
MolSpectra: Pre-training 3D Molecular Representation with Multi-modal Energy Spectra
por: Wang, Liang, et al.
Publicado: (2025) -
Accurate and scalable exchange-correlation with deep learning
por: Luise, Giulia, et al.
Publicado: (2025) -
${\it Asparagus}$: A Toolkit for Autonomous, User-Guided Construction of Machine-Learned Potential Energy Surfaces
por: Töpfer, Kai, et al.
Publicado: (2024)