Atomistic Modeling of Chemical Disorder in Materials: Bridging Classical Methods and AI-Assisted Approaches
Fuente:
arXiv
Saved in:
| Main Authors: | Peng, Jiayu, Zhong, Peichen |
|---|---|
| Format: | Preprint |
| Published: |
2026
|
| Subjects: | |
| Online Access: | |
| Tags: |
Add Tag
No Tags, Be the first to tag this record!
|
Similar Items
Charge Hopping Dynamics along a Disordered Chain in Quantum Environments: Comparative Study of Different Rate Kernels
by: Jang, Seogjoo J., et al.
Published: (2026)
by: Jang, Seogjoo J., et al.
Published: (2026)
Specific Heat Anomalies and Local Symmetry Breaking in (Anti-)Fluorite Materials: A Machine Learning Molecular Dynamics Study
by: Kobayashi, Keita, et al.
Published: (2024)
by: Kobayashi, Keita, et al.
Published: (2024)
Stability-Aware Training of Machine Learning Force Fields with Differentiable Boltzmann Estimators
by: Raja, Sanjeev, et al.
Published: (2024)
by: Raja, Sanjeev, et al.
Published: (2024)
First-Passage Approach to Optimizing Perturbations for Improved Training of Machine Learning Models
by: Meir, Sagi, et al.
Published: (2025)
by: Meir, Sagi, et al.
Published: (2025)
Towards a Unified Benchmark and Framework for Deep Learning-Based Prediction of Nuclear Magnetic Resonance Chemical Shifts
by: Xu, Fanjie, et al.
Published: (2024)
by: Xu, Fanjie, et al.
Published: (2024)
Developing a Neural Network Machine Learning Interatomic Potential for Molecular Dynamics Simulations of La-Si-P Systems
by: Tang, Ling, et al.
Published: (2025)
by: Tang, Ling, et al.
Published: (2025)
Slowly Quenched, High Pressure Glassy B$_2$O$_3$ at DFT Accuracy
by: Meher, Debendra, et al.
Published: (2024)
by: Meher, Debendra, et al.
Published: (2024)
A Physics-Regularized Neural Network and Kirchhoff Markov Random Field Framework for Inferring Internal Electrochemical States from Operando Spectromicroscopy
by: Wada, Naoki, et al.
Published: (2026)
by: Wada, Naoki, et al.
Published: (2026)
Data-Driven Molecular Dynamics and TEM Analysis of Crystal Growth and Hydrogen Sensing in Pt-Functionalized Graphene Chemiresistive Sensors
by: Ibrahim, Akram, et al.
Published: (2025)
by: Ibrahim, Akram, et al.
Published: (2025)
Orbital-interaction-aware deep learning model for efficient surface chemistry simulations
by: Zhang, Zhihao, et al.
Published: (2025)
by: Zhang, Zhihao, et al.
Published: (2025)
Amending CALPHAD databases using a neural network for predicting mixing enthalpy of liquids
by: Vincely, Clement, et al.
Published: (2025)
by: Vincely, Clement, et al.
Published: (2025)
On the Boroxol Ring Fraction in Melt-Quenched B$_2$O$_3$ Glass
by: Meher, Debendra, et al.
Published: (2025)
by: Meher, Debendra, et al.
Published: (2025)
Thermodynamics-Consistent Graph Neural Networks
by: Rittig, Jan G., et al.
Published: (2024)
by: Rittig, Jan G., et al.
Published: (2024)
Modeling Chemical Exfoliation of Non-van der Waals Chromium Sulfides by Machine Learning Interatomic Potentials and Monte Carlo Simulations
by: Ibrahim, Akram, et al.
Published: (2023)
by: Ibrahim, Akram, et al.
Published: (2023)
A New Paradigm for Computational Chemistry
by: Husistein, Raphael T., et al.
Published: (2026)
by: Husistein, Raphael T., et al.
Published: (2026)
Mechanistic study of mixed lithium halides solid state electrolytes
by: Tisi, Davide, et al.
Published: (2025)
by: Tisi, Davide, et al.
Published: (2025)
Electric Polarization from Many-Body Neural Network Ansatz
by: Li, Xiang, et al.
Published: (2023)
by: Li, Xiang, et al.
Published: (2023)
Design Principles for Enhanced Quantum Transport with Site-Dependent Noise
by: Lawrence, Maggie, et al.
Published: (2026)
by: Lawrence, Maggie, et al.
Published: (2026)
ML-based Method for Solving the Microkinetic Model of Fischer-Tropsch Synthesis with Varying Catalyst/Reactor Parameters
by: Demchuk, Taras, et al.
Published: (2025)
by: Demchuk, Taras, et al.
Published: (2025)
Improving Electrolyte Performance for Target Cathode Loading Using Interpretable Data-Driven Approach
by: Sharma, Vidushi, et al.
Published: (2024)
by: Sharma, Vidushi, et al.
Published: (2024)
Scalable Neural Quantum State based Kernel Polynomial Method for Optical Properties from the First Principle
by: Liu, Wei, et al.
Published: (2025)
by: Liu, Wei, et al.
Published: (2025)
Decoding the Competing Effects of Dynamic Solvation Structures on Nuclear Magnetic Resonance Chemical Shifts of Battery Electrolytes via Machine Learning
by: You, Qi, et al.
Published: (2025)
by: You, Qi, et al.
Published: (2025)
Ionic conductivity of a lithium-doped deep eutectic solvent: Glass formation and rotation-translation coupling
by: Schulz, A., et al.
Published: (2024)
by: Schulz, A., et al.
Published: (2024)
Generative artificial intelligence for computational chemistry: a roadmap to predicting emergent phenomena
by: Tiwary, Pratyush, et al.
Published: (2024)
by: Tiwary, Pratyush, et al.
Published: (2024)
Efficient, Equivariant Predictions of Distributed Charge Models
by: Boittier, Eric D., et al.
Published: (2026)
by: Boittier, Eric D., et al.
Published: (2026)
Best practices for second-generation Car-Parrinello ab initio molecular dynamics with CP2K/Quickstep
by: Kühne, Thomas D.
Published: (2026)
by: Kühne, Thomas D.
Published: (2026)
The CP-PAW code package for first-principles calculations from a user's perspective
by: Blöchl, Peter E., et al.
Published: (2026)
by: Blöchl, Peter E., et al.
Published: (2026)
Surprisingly High Redundancy in Electronic Structure Data Across Materials Explained by Low Intrinsic Dimensionality
by: Hossain, Sazzad, et al.
Published: (2025)
by: Hossain, Sazzad, et al.
Published: (2025)
FerroAI: A Deep Learning Model for Predicting Phase Diagrams of Ferroelectric Materials
by: Zhang, Chenbo, et al.
Published: (2025)
by: Zhang, Chenbo, et al.
Published: (2025)
Rapid Discovery of Graphene Nanocrystals Using DFT and Bayesian Optimization with Neural Network Kernel
by: Özönder, Şener, et al.
Published: (2022)
by: Özönder, Şener, et al.
Published: (2022)
STEM Diffraction Pattern Analysis with Deep Learning Networks
by: Wissel, Sebastian, et al.
Published: (2025)
by: Wissel, Sebastian, et al.
Published: (2025)
Interpretation of Crystal Energy Landscapes with Kolmogorov-Arnold Networks
by: Zu, Gen, et al.
Published: (2026)
by: Zu, Gen, et al.
Published: (2026)
Predicting and Interpreting Energy Barriers of Metallic Glasses with Graph Neural Networks
by: Li, Haoyu, et al.
Published: (2023)
by: Li, Haoyu, et al.
Published: (2023)
Deep Generative Learning of Magnetic Frustration in Artificial Spin Ice from Magnetic Force Microscopy Images
by: Neogi, Arnab, et al.
Published: (2025)
by: Neogi, Arnab, et al.
Published: (2025)
Generative Inversion of Spectroscopic Data for Amorphous Structure Elucidation
by: Guo, Jiawei, et al.
Published: (2026)
by: Guo, Jiawei, et al.
Published: (2026)
Molecular Identification from AFM images using the IUPAC Nomenclature and Attribute Multimodal Recurrent Neural Networks
by: Carracedo-Cosme, Jaime, et al.
Published: (2022)
by: Carracedo-Cosme, Jaime, et al.
Published: (2022)
Bayesian Optimization of Multi-Bit Pulse Encoding in In2O3/Al2O3 Thin-film Transistors for Temporal Data Processing
by: Meza-Arroyo, Javier, et al.
Published: (2025)
by: Meza-Arroyo, Javier, et al.
Published: (2025)
Real-Time Out-of-Equilibrium Quantum Dynamics in Disordered Materials
by: Canonico, Luis M., et al.
Published: (2024)
by: Canonico, Luis M., et al.
Published: (2024)
Descriptor-Enabled Rational Design of High-Entropy Materials Over Vast Chemical Spaces
by: Dey, Dibyendu, et al.
Published: (2023)
by: Dey, Dibyendu, et al.
Published: (2023)
Neural Network Kinetics for Exploring Diffusion Multiplicity and Chemical Ordering in Compositionally Complex Materials
by: Xing, Bin, et al.
Published: (2023)
by: Xing, Bin, et al.
Published: (2023)
Similar Items
-
Charge Hopping Dynamics along a Disordered Chain in Quantum Environments: Comparative Study of Different Rate Kernels
by: Jang, Seogjoo J., et al.
Published: (2026) -
Specific Heat Anomalies and Local Symmetry Breaking in (Anti-)Fluorite Materials: A Machine Learning Molecular Dynamics Study
by: Kobayashi, Keita, et al.
Published: (2024) -
Stability-Aware Training of Machine Learning Force Fields with Differentiable Boltzmann Estimators
by: Raja, Sanjeev, et al.
Published: (2024) -
First-Passage Approach to Optimizing Perturbations for Improved Training of Machine Learning Models
by: Meir, Sagi, et al.
Published: (2025) -
Towards a Unified Benchmark and Framework for Deep Learning-Based Prediction of Nuclear Magnetic Resonance Chemical Shifts
by: Xu, Fanjie, et al.
Published: (2024)