Selected Publications

（For a complete list of publications, please see my CV)

[28] Yanbo Zhan, Yangshuai Wang, Bing Hu and Hao Wang, Construction and a Priori Analysis of a Linear Elasticity Enhanced Multiscale Coupling Method for a Defective Atomistic Chain, accepted by J. Sci. Comput., 2026.

[27] (Co-Corresponding author) Xiaoqing Liu, Yangshuai Wang and Lei Shen, Configuration Selection and Matrix-Aware Optimization for Data-Efficient Atomistic Foundation Models, accepted by J. Mater. Inf., 2026.

[26] (Co-Corresponding author) Qinyi Zhang, Duanyu Feng, Hao Wang and Yangshuai Wang, IADR: Interface-Augmented Neural Operator for Phase-Field Mean-Curvature Flow, accepted by NeurIPS 2026.

[25] (Corresponding author) Zhaohui Fu, Duanyu Feng and Yangshuai Wang, LDD-RFM: Learnable Domain Decomposition for Random Feature Models via Variable Projection, accepted by NeurIPS 2026.

[24] (Corresponding author) Jiale Linghu and Yangshuai Wang, TensorSketch-Compressed High-Order Atomic Cluster Expansion Potentials: Accuracy, Mechanics, and Vibrational Thermodynamics, accepted by J. Phys. Chem. A, 2026.

[23] Yangshuai Wang, Geometry-conditioned basin initialization for variational quantum eigensolvers in strongly correlated molecules, Phys. Rev. A, 114:042421, 2026.

[22]  Xinyi Wei, Yangshuai Wang, Kai Jiang and Lei Zhang, Amplitude Expansion Phase Field Crystal (APFC) Modeling based Efficient Dislocation Simulations using Fourier Pseudospectral Method, J. Sci. Comput., 108:57, 2026.

[21] (Corresponding author) Xinyi Wei, Julian Braun, Yangshuai Wang and Lei Zhang, Higher-Order Boundary Conditions for Atomistic Dislocation Simulations, SIAM J Sci. Comp., 48(5), 2026.

[20] (Corresponding author) Yifan Yu, Cheuk Hin Ho and Yangshuai Wang, A Conformal Prediction Framework for Uncertainty Quantification in Physics-Informed Neural Networks, J. Comp. Phys., 114979, 2026.

[19] (Corresponding author) Cheuk Hin Ho, Christoph Ortner and Yangshuai Wang, Flexible Uncertainty Calibration for Machine-Learned Interatomic Potentials, npj Comput. Mater., 2026.

[18] (Corresponding author) Xiaoqing Liu, Kehan Zeng, Zedong Luo, Yangshuai Wang, Teng Zhao and Zhenli Xu, Fine-Tuning Universal Machine-Learned Interatomic Potentials: A Tutorial on Methods and Applications, J. Appl. Phys., 139:041101, 2026.

[17]  (Co-corresponding author) Qinyi Zhang, Duanyu Feng, Ronghui Han, Yangshuai Wang and Hao Wang, MicroEvoEval: A Systematic Evaluation Framework for Image-Based Microstructure Evolution Prediction, Proceedings of the AAAI Conference on Artificial Intelligence, 40 (2), 1543-1551, 2026.

[16]  Yangshuai Wang, Drake Clark, Sambit Das, Ziyan Zhu, Daniel Massatt, Vikram Gavini, Mitchell Luskin and Christoph Ortner, An Atomic Cluster Expansion Potential for Twisted Multilayer Graphene, Mach. Learn.: Sci. Technol., 6:045040, 2025.

[15]  Ilyes Batatia, Philipp Benner, Yuan Chiang, Alin M. Elena, Dávid P. Kovács, and Janosh Riebesell et al. (62 authors not shown), A Foundation Model for Atomistic Materials Chemistry, J. Chem. Phys., 163:184110, 2025.

[14]  (Corresponding author) Julian Braun, Christoph Ortner, Yangshuai Wang and Lei Zhang, Higher Order Far-Field Boundary Conditions for Crystalline Defects, SIAM J. Numer. Anal., 63(2), 2025.

[13]  (Corresponding author) Tina Torabi, Christoph Ortner and Yangshuai Wang, Surrogate models for vibrational entropy based on a spatial decomposition, SIAM Multiscale Model. Simul., 23(1), 2025.

[12]  Yangshuai Wang, A Posteriori Analysis and Adaptive Algorithms for Blended Type Atomistic-to-Continuum Coupling with Higher-Order Finite Elements, Comput. Phys. Commun., 310:109533, 2025.

[11]  (Corresponding author) Kejie Fu, Mingjie Liao, Yangshuai Wang, Jianjun Chen and Lei Zhang, MeshAC: A 3D Mesh Generation and Adaptation Package for Multiscale Coupling Methods, Comput. Phys. Commun. (Computer Programs in Physics), 310:109523, 2025. 

[10]  Yangshuai Wang, James Kermode, Christoph Ortner and Lei Zhang, A Posteriori Error Estimate and Adaptivity for QM/MM Models of Crystalline Defects, Comput. Methods Appl. Mech. Engrg., 428:117097, 2024.

[9]  Yangshuai Wang, Shashwat Patel and Christoph Ortner, A Theoretical Case Study of the Generalisation of Machine-learned Potentials, Comput. Methods Appl. Mech. Engrg., 422:116831, 2024.

[8]  Yangshuai Wang and Hao Wang, Efficient a Posteriori Error Control of a Consistent Atomistic/Continuum Coupling Method for Two Dimensional Crystalline Defects, J. Sci. Comput., 97:51, 2023.

[7]  (Corresponding author) Derek Olson, Christoph Ortner, Yangshuai Wang and Lei Zhang, Elastic Far-field Decay from Dislocations in Multilattices, SIAM Multiscale Model. Simul., 21(4), 2023.

[6]  (Corresponding author) Christoph Ortner and Yangshuai Wang, A Framework for a Generalisation Analysis of Machine-learned Interatomic Potentials, SIAM Multiscale Model. Simul., 21:1053-1080, 2023.

[5] (Corresponding author) Kejie Fu, Mingjie Liao, Yangshuai Wang, Jianjun Chen and Lei Zhang, Adaptive multigrid strategy for geometry optimization of large-scale three dimensional molecular mechanics, J. Comp. Phys., 485,112113, 2023.

[4]  (Corresponding author) Huajie Chen, Christoph Ortner and Yangshuai Wang, QM/MM Methods for Crystalline Defects. Part 3: Machine-learned MM Models, SIAM Multiscale Model. Simul., 20:1490-1518, 2022.

[3]  Yangshuai Wang, Huajie Chen, Mingjie Liao, Christoph Ortner, Hao Wang and Lei Zhang, A Posteriori Error Estimates for Adaptive QM/MM Coupling Methods, SIAM J Sci. Comp., 43:A2785-A2808, 2021.

[2] Yangshuai Wang, Lei Zhang and Hao Wang, A Priori Analysis of a Higher Order Nonlinear Elasticity Model for an Atomistic Chain with Periodic Boundary Condition, IMA J. Numer. Anal., 41:1465–1495, 2021.

[1]  (Alphabetic order) Huajie Chen, Mingjie Liao, Hao Wang, Yangshuai Wang and Lei Zhang, Adaptive QM/MM Coupling for Crystalline Defects, Comput. Methods Appl. Mech. Engrg., 354:351-368, 2019.