Selected Publications

Construction and a Priori Analysis of a Linear Elasticity Enhanced Multiscale Coupling Method for a Defective Atomistic Chain

Yanbo Zhan, Yangshuai Wang, Bing Hu, Hao Wang

J. Sci. Comput. (accepted), 2026

Configuration Selection and Matrix-Aware Optimization for Data-Efficient Atomistic Foundation Models

Xiaoqing Liu, Yangshuai Wang, Lei Shen

J. Mater. Inf. (accepted), 2026

Co-corresponding author

IADR: Interface-Augmented Neural Operator for Phase-Field Mean-Curvature Flow

Qinyi Zhang, Duanyu Feng, Hao Wang, Yangshuai Wang

NeurIPS 2026 (accepted), 2026

Co-corresponding author

LDD-RFM: Learnable Domain Decomposition for Random Feature Models via Variable Projection

Zhaohui Fu, Duanyu Feng, Yangshuai Wang

NeurIPS 2026 (accepted), 2026

Corresponding author

TensorSketch-Compressed High-Order Atomic Cluster Expansion Potentials: Accuracy, Mechanics, and Vibrational Thermodynamics

Jiale Linghu, Yangshuai Wang

J. Phys. Chem. A (accepted), 2026

Corresponding author

Geometry-conditioned basin initialization for variational quantum eigensolvers in strongly correlated molecules

Yangshuai Wang

Phys. Rev. A, 114:042421, 2026

Amplitude Expansion Phase Field Crystal (APFC) Modeling based Efficient Dislocation Simulations using Fourier Pseudospectral Method

Xinyi Wei, Yangshuai Wang, Kai Jiang, Lei Zhang

J. Sci. Comput., 108:57, 2026

Higher-Order Boundary Conditions for Atomistic Dislocation Simulations

Xinyi Wei, Julian Braun, Yangshuai Wang, Lei Zhang

SIAM J. Sci. Comput., 48(5), 2026

Corresponding author

A Conformal Prediction Framework for Uncertainty Quantification in Physics-Informed Neural Networks

Yifan Yu, Cheuk Hin Ho, Yangshuai Wang

J. Comput. Phys., 114979, 2026

Corresponding author

Flexible Uncertainty Calibration for Machine-Learned Interatomic Potentials

Cheuk Hin Ho, Christoph Ortner, Yangshuai Wang

npj Comput. Mater., 2026

Corresponding author

Fine-Tuning Universal Machine-Learned Interatomic Potentials: A Tutorial on Methods and Applications

Xiaoqing Liu, Kehan Zeng, Zedong Luo, Yangshuai Wang, Teng Zhao, Zhenli Xu

J. Appl. Phys., 139:041101, 2026

Corresponding author

MicroEvoEval: A Systematic Evaluation Framework for Image-Based Microstructure Evolution Prediction

Qinyi Zhang, Duanyu Feng, Ronghui Han, Yangshuai Wang, Hao Wang

Proceedings of the AAAI Conference on Artificial Intelligence, 40(2):1543–1551, 2026

Co-corresponding author

An Atomic Cluster Expansion Potential for Twisted Multilayer Graphene

Yangshuai Wang, Drake Clark, Sambit Das, Ziyan Zhu, Daniel Massatt, Vikram Gavini, Mitchell Luskin, Christoph Ortner

Mach. Learn.: Sci. Technol., 6:045040, 2025

A Foundation Model for Atomistic Materials Chemistry

Ilyes Batatia, Philipp Benner, Yuan Chiang, Alin M. Elena, Dávid P. Kovács, Janosh Riebesell, et al.

J. Chem. Phys., 163:184110, 2025

Higher Order Far-Field Boundary Conditions for Crystalline Defects

Julian Braun, Christoph Ortner, Yangshuai Wang, Lei Zhang

SIAM J. Numer. Anal., 63(2), 2025

Corresponding author

Surrogate models for vibrational entropy based on a spatial decomposition

Tina Torabi, Christoph Ortner, Yangshuai Wang

Multiscale Model. Simul., 23(1), 2025

Corresponding author

A Posteriori Analysis and Adaptive Algorithms for Blended Type Atomistic-to-Continuum Coupling with Higher-Order Finite Elements

Yangshuai Wang

Comput. Phys. Commun., 310:109533, 2025

MeshAC: A 3D Mesh Generation and Adaptation Package for Multiscale Coupling Methods

Kejie Fu, Mingjie Liao, Yangshuai Wang, Jianjun Chen, Lei Zhang

Comput. Phys. Commun. (Computer Programs in Physics), 310:109523, 2025

Corresponding author

A Posteriori Error Estimate and Adaptivity for QM/MM Models of Crystalline Defects

Yangshuai Wang, James Kermode, Christoph Ortner, Lei Zhang

Comput. Methods Appl. Mech. Engrg., 428:117097, 2024

A Theoretical Case Study of the Generalisation of Machine-learned Potentials

Yangshuai Wang, Shashwat Patel, Christoph Ortner

Comput. Methods Appl. Mech. Engrg., 422:116831, 2024

Efficient a Posteriori Error Control of a Consistent Atomistic/Continuum Coupling Method for Two Dimensional Crystalline Defects

Yangshuai Wang, Hao Wang

J. Sci. Comput., 97:51, 2023

Elastic Far-field Decay from Dislocations in Multilattices

Derek Olson, Christoph Ortner, Yangshuai Wang, Lei Zhang

Multiscale Model. Simul., 21(4), 2023

Corresponding author

A Framework for a Generalisation Analysis of Machine-learned Interatomic Potentials

Christoph Ortner, Yangshuai Wang

Multiscale Model. Simul., 21:1053–1080, 2023

Corresponding author

Adaptive multigrid strategy for geometry optimization of large-scale three dimensional molecular mechanics

Kejie Fu, Mingjie Liao, Yangshuai Wang, Jianjun Chen, Lei Zhang

J. Comput. Phys., 485:112113, 2023

Corresponding author

QM/MM Methods for Crystalline Defects. Part 3: Machine-learned MM Models

Huajie Chen, Christoph Ortner, Yangshuai Wang

Multiscale Model. Simul., 20:1490–1518, 2022

Corresponding author

A Posteriori Error Estimates for Adaptive QM/MM Coupling Methods

Yangshuai Wang, Huajie Chen, Mingjie Liao, Christoph Ortner, Hao Wang, Lei Zhang

SIAM J. Sci. Comput., 43:A2785–A2808, 2021

A Priori Analysis of a Higher Order Nonlinear Elasticity Model for an Atomistic Chain with Periodic Boundary Condition

Yangshuai Wang, Lei Zhang, Hao Wang

IMA J. Numer. Anal., 41(2):1465–1495, 2021

Adaptive QM/MM Coupling for Crystalline Defects

Huajie Chen, Mingjie Liao, Hao Wang, Yangshuai Wang, Lei Zhang

Comput. Methods Appl. Mech. Engrg., 354:351–368, 2019

Alphabetic order