Preprints

Submitted:

[22] (Corresponding author) Tina Torabi, Jiale Linghu and Yangshuai Wang, Local Surrogates for Harmonic Vibrational Entropy in Multilattices, 2026,  arXiv preprint, under review.

[21] (Corresponding author) Shivangi Kamat and Yangshuai Wang, Before Lean Checks: Candidate Exposure in Proof-Action Ranking, 2026,  arXiv preprint, under review.

[20] (Corresponding author) Yifan Yu and Yangshuai Wang, Geometry-Preserving Nudged Elastic Band and Dimer Methods under Anisotropic Force Uncertainty, 2026,  arXiv preprint, under review.

[19] (Corresponding author) Erjie Liu and Yangshuai Wang, Stopping Reliability in Adaptive Krylov-Shadow Quantum Fisher Information Estimation, 2026,  arXiv preprint, under review.

[18]  Qinyi Zhang, Duanyu Feng, Yangshuai Wang and Hao Wang, IADR: Interface-Augmented Neural Operator for Phase-Field Mean-Curvature Flow, 2026, under review.

[17] (Corresponding author) Xiaoqing Liu and Yangshuai Wang, The Geometry of Adapter Placement in Equivariant Machine-Learned Interatomic Potentials, 2026, under review.

[16]  (Corresponding author) Xiaoqing Liu and Yangshuai Wang, Long-Range Operator Learning: Comparative Diagnostics for Transformer Reasoning and Equivariant Interatomic Potentials, 2026, under review.

[15] (Co-corresponding author) Haoran Zhou, Zhaohui Fu, Yangshuai Wang and Xinlong Feng, A Discrete-Time Random Feature Method for Nonlinear Evolution Equations with Implicit-Explicit Runge--Kutta Time Stepping, 2026, arXiv preprint, under review.

[14]  Yangshuai Wang, Symmetry-Protected Basin Localization in Variational Quantum Eigensolvers, 2026, arXiv preprint, under review.

[13] (Corresponding author) Yihan Huang and Yangshuai Wang, Analysis of Hessian Variance Scaling for Local and Global Cost Functions in Variational Quantum Algorithms, 2026, arXiv preprint, under review.

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

[11] (Co-first author) Yanbo Zhan, Yangshuai Wang, Xingyu Gao and Hao Wang, Flexible Boundary Sequential Coupling for Atomistic Simulation of Crystal Defects, 2026, arXiv preprint.

[10]  Li Ding, Duanyu Feng, Chen Huang, Yangshuai Wang and Wenqiang Lei, 2D-ProteinRAG: Mitigating Intent-Context Misalignment in Homology-Based Protein Question Answering, 2026, under review.

[9] (Corresponding author) Qingyu Meng and Yangshuai Wang, Trainability-Oriented Hybrid Quantum Regression via Geometric Preconditioning and Curriculum Optimization, 2026, arXiv preprint, under review.

[8]  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.

[7] (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, arXiv preprint,  under review.

[6] (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.

[5] (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.

[4] (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, under review.

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

Book:

[2]  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.

Thesis:

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