Publications

Book:

[33]  Mitchell Luskin, Christoph Ortner and Yangshuai Wang, Mathematical Modeling of Materials at the Atomic Scale, Book Series Texts in Applied Mathematics, Springer Nature, under the contract.

Submitted and Preprints:

[32]  (Corresponding author) Xiaoqing Liu, Yangshuai Wang and Teng Zhao, Beyond Adam: Disentangling Optimizer Effects in the Fine-Tuning of Atomistic Foundation Models, 2025, arXiv preprint, under review.

[31]  Yangshuai Wang, Yongfa Guo, Zedong Luo, Xiaoqing Liu, Cheng Chen, Qi Zhou, Teng Zhao and Zhenli Xu, NanoTitan: An AI-Driven Memory-Efficient Platform for High-Performance Molecular Dynamics Simulation, 2025, arXiv preprint.

[30] (Corresponding author) Xinyi Wei, Julian Braun, Yangshuai Wang and Lei Zhang, Higher-Order Boundary Conditions for Atomistic Dislocation Simulations, 2025, arXiv preprint, under review.

[29] (Corresponding author) Cheuk Hin Ho, Christoph Ortner and Yangshuai Wang, Flexible Uncertainty Calibration for Machine-Learned Interatomic Potentials, 2025, arXiv preprint, under review.

[28] (Co-first author) Xiaoqing Liu, Xinyu Yu, Yangshuai Wang, Zhe-Tao Sun, Zedong Luo, Kehan Zeng, Teng Zhao, Shou-Hang Bo and Zhenli Xu, An AI-Ready Fine-Tuning Framework for Accurate Machine-Learning Interatomic Potentials in Solid–Solid Battery Interfaces, 2025, under review.

[27] Peng Liu, Lidong Fang, Yangshuai Wang, Lei Zhang and Qingcheng Yang, Concurrent Atomistic-Continuum Coupling via Physics-Informed Neural Networks (PINNs-CAC) with Adaptive Energy Weighting and Direct Boundary Encoding, 2025, under review.

[26] (Corresponding author) Yifan Yu, Cheuk Hin Ho and Yangshuai Wang, A Conformal Prediction Framework for Uncertainty Quantification in Physics-Informed Neural Networks, 2025, arXiv preprint, under review.

[25]  (Corresponding author) Xiaoqing Liu, Kehan Zeng, Yangshuai Wang and Teng Zhao, A Study on the Fine-Tuning Performance of Universal Machine-Learned Interatomic Potentials (U-MLIPs), 2025, arXiv preprint.

[24] (Co-corresponding author) Junfeng Lu, Hao Wang and Yangshuai Wang, Formulation and Analysis of Blended Atomistic to Higher-Order Continuum Coupling Methods for Crystalline Defects, 2025, arXiv preprint.

[23] (Co-corresponding author) Yanbo Zhan, Yangshuai Wang and Hao Wang, A General Framework of Linear Elasticity Enhanced Multiscale Coupling Methods for Crystalline Defects, 2025, arXiv preprint.

[22] Yangshuai Wang, Gabor Csanyi and Christoph Ortner, Many-Body Coarse-Grained Molecular Dynamics with the Atomic Cluster Expansion, 2025, arXiv preprint.

[21]  Xinyi Wei, Yangshuai Wang, Kai Jiang and Lei Zhang, Amplitude Expansion Phase Field Crystal (APFC) Modeling based Efficient Dislocation Simulations using Fourier Pseudospectral Method, 2024, arXiv preprint, under review.

[20]  (Corresponding author) Hao Wang and Yangshuai Wang, Adaptive Multiscale Coupling Methods of Molecular Mechanics Based on a Unified Framework of a Posteriori Error Estimates, 2023, arXiv preprint, under review.

Publications:

[19]  (Corresponding author) Xiaoqing Liu, Yangshuai Wang, Kehan Zeng, Zedong Luo, Teng Zhao and Zhenli Xu, Fine-Tuning Universal Machine-Learned Interatomic Potentials: A Tutorial on Methods and Applications, accepted by J. Appl. Phys., 2025+.

[18]  (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, accepted by AAAI Conference on Artificial Intelligence (AAAI 2026).

[17]  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.

[16]  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.

[15]  (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.

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

[13]  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.

[12]  (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. 

[11]  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.

[10]  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.

[9]  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.

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

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

[6]  (Corresponding author) Kejie Fu, Mingjie Liao, Yangshuai Wang, Jianjun Chen and Lei Zhang, Adaptive Multigrid Strategy for Large-scale Molecular Mechanics Optimization, J. Comp. Phys., 485,112113, 2023.

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

[4]  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.

[3]  Yangshuai Wang, Hao Wang and Lei Zhang, 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, 2020.

[2]  (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. 

Thesis:

[1]  Yangshuai Wang, Some Progress on Multi-scale Methods in Materials Modeling, Shanghai Jiao Tong University, 2021.