Selected Preprints

From Energy-Force Weighting to Primal-Dual Optimization of Machine-Learned Interatomic Potentials

Chenyu Wang, Yangshuai Wang, Lei Zhang

Preprint · Under review, 2026

Corresponding author

Moment-Informed Force Rescaling for Random-Batch Langevin Dynamics

Xingguo Wu, Yangshuai Wang, Zhenli Xu

Preprint · Under review, 2026

Co-corresponding author

Evaluating Universal Interatomic Potentials for Metallic Systems: From Elastic Response to Defect Energetics and Ideal Strength

Jiawen Yu, Chaohong Guan, Xiaoqing Liu, Yangshuai Wang, Hong Zhu, Xiaoqin Zeng

Preprint · Under review, 2026

Optimal Sobolev Approximation by Deterministic and Random Shallow Sigmoidal Networks

Zhaohui Fu, Yangshuai Wang

Preprint · Under review, 2026

Corresponding author

Autonomous Knowledge Distillation for an AI-Ready Knowledge Layer

Jiaye Chen, Yangshuai Wang, Weizhu Bao, Xiaogang Liu

Preprint · Under review, 2026

Co-first author

A Structure-Adaptive Random Feature Method for High-Dimensional Elliptic PDEs

Jiale Linghu, Hao Dong, Yangshuai Wang

Preprint · Under review, 2026

Corresponding author

Residual-Christoffel Sampling for Random Feature Collocation of Linear PDEs

Jiale Linghu, Yangshuai Wang

Preprint · Under review, 2026

Corresponding author

Trainable Photonic Measurement for Physics-Informed PDE Learning

Jiale Linghu, Hao Dong, Yangshuai Wang

Preprint · Under review, 2026

Corresponding author

Random Feature Kalman Filtering for Linear PDE Data Assimilation

Xi'an Li, Jiale Linghu, Yangshuai Wang

Preprint · Under review, 2026

Corresponding author

Liquid Random Feature Methods for Time-Dependent Partial Differential Equations

Jiale Linghu, Yangshuai Wang

Preprint · Under review, 2026

Corresponding author

Local Surrogates for Harmonic Vibrational Entropy in Multilattices

Tina Torabi, Jiale Linghu, Yangshuai Wang

Preprint · Under review, 2026

Corresponding author

Geometry-Preserving Nudged Elastic Band and Dimer Methods under Anisotropic Force Uncertainty

Yifan Yu, Yangshuai Wang

Preprint · Under review, 2026

Corresponding author

A Discrete-Time Random Feature Method for Nonlinear Evolution Equations with Implicit-Explicit Runge–Kutta Time Stepping

Haoran Zhou, Zhaohui Fu, Yangshuai Wang, Xinlong Feng

Preprint · Under review, 2026

Co-corresponding author

Analysis of Hessian Variance Scaling for Local and Global Cost Functions in Variational Quantum Algorithms

Yihan Huang, Yangshuai Wang

Preprint · Under review, 2026

Corresponding author

Flexible Boundary Sequential Coupling for Atomistic Simulation of Crystal Defects

Yanbo Zhan, Yangshuai Wang, Xingyu Gao, Hao Wang

Preprint, 2026

Co-first author

2D-ProteinRAG: Mitigating Intent-Context Misalignment in Homology-Based Protein Question Answering

Li Ding, Duanyu Feng, Chen Huang, Yangshuai Wang, Wenqiang Lei

Preprint · Under review, 2026

Trainability-Oriented Hybrid Quantum Regression via Geometric Preconditioning and Curriculum Optimization

Qingyu Meng, Yangshuai Wang

Preprint · Under review, 2026

Corresponding author

NanoTitan: An AI-Driven Memory-Efficient Platform for High-Performance Molecular Dynamics Simulation

Yangshuai Wang, Yongfa Guo, Zedong Luo, Xiaoqing Liu, Cheng Chen, Qi Zhou, Teng Zhao, Zhenli Xu

Preprint, 2025

An AI-Ready Fine-Tuning Framework for Accurate Machine-Learning Interatomic Potentials in Solid–Solid Battery Interfaces

Xiaoqing Liu, Xinyu Yu, Yangshuai Wang, Zhe-Tao Sun, Zedong Luo, Kehan Zeng, Teng Zhao, Shou-Hang Bo, Zhenli Xu

Preprint · Under review, 2026

Co-first author

A Study on the Fine-Tuning Performance of Universal Machine-Learned Interatomic Potentials (U-MLIPs)

Xiaoqing Liu, Kehan Zeng, Yangshuai Wang, Teng Zhao

Preprint, 2025

Corresponding author

Formulation and Analysis of Blended Atomistic to Higher-Order Continuum Coupling Methods for Crystalline Defects

Junfeng Lu, Hao Wang, Yangshuai Wang

Preprint, 2025

Co-corresponding author

Many-Body Coarse-Grained Molecular Dynamics with the Atomic Cluster Expansion

Yangshuai Wang, Gabor Csanyi, Christoph Ortner

Preprint, 2025