Yangshuai Wang

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

Sat, 24 Oct 2026 00:00:00 +0000

Under review.

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

Sat, 24 Oct 2026 00:00:00 +0000

Corresponding author.

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

Sat, 24 Oct 2026 00:00:00 +0000

Co-first author.

Under review.

Autonomous Knowledge Distillation for an AI-Ready Knowledge Layer

Sat, 24 Oct 2026 00:00:00 +0000

Co-first author.

Under review.

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

Sat, 24 Oct 2026 00:00:00 +0000

Co-corresponding author.

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

Sat, 24 Oct 2026 00:00:00 +0000

Accepted by J. Sci. Comput.

The linked earlier preprint appeared under the title “A General Framework of Linear Elasticity Enhanced Multiscale Coupling Methods for Crystalline Defects”.

Curriculum Vitae

Sat, 24 Oct 2026 00:00:00 +0000

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

Sat, 24 Oct 2026 00:00:00 +0000

Under review.

Flexible Boundary Sequential Coupling for Atomistic Simulation of Crystal Defects

Sat, 24 Oct 2026 00:00:00 +0000

Co-first author.

Preprint.

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

Sat, 24 Oct 2026 00:00:00 +0000

Higher-Order Boundary Conditions for Atomistic Dislocation Simulations

Sat, 24 Oct 2026 00:00:00 +0000

Corresponding author.

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

Sat, 24 Oct 2026 00:00:00 +0000

Preprint.

Selected Preprints

Sat, 24 Oct 2026 00:00:00 +0000

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

Sat, 24 Oct 2026 00:00:00 +0000

Corresponding author.

Workshop on Mathematical Theory, Methods, and Applications in Materials Simulations (Tianyuan Mathematical Center in Science and Technology, TMCST)

Sun, 18 May 2025 00:00:00 +0000

Computational Multiscale Methods

Sun, 27 Apr 2025 00:00:00 +0000

22nd Annual Conference of China Society for Industrial and Applied Mathematics (CSIAM 2024)

Fri, 25 Oct 2024 00:00:00 +0000

International Workshop on Data-driven Computational and Theoretical Materials Design (DCTMD)

Wed, 09 Oct 2024 00:00:00 +0000

Numerical Methods, Mathematical Modeling and Analysis in Materials Science

Sun, 21 Jul 2024 00:00:00 +0000

Role: organizer.

Machine Learning in Multiscale and Reduced Order Methods for the Simulation of Physical Systems (International Conference on Scientific Computation and Differential Equations, SciCADE 2024)

Mon, 15 Jul 2024 00:00:00 +0000

Advancing Molecular Simulations with Machine-Learned Interatomic Potentials

Wed, 03 Jul 2024 00:00:00 +0000

Advancing Molecular Simulations with Machine-Learned Interatomic Potentials

Thu, 13 Jun 2024 00:00:00 +0000

Using Uncertainty Quantification to Improve Learning in Atomistic Modeling (SIAM Conference on Mathematical Aspects of Materials Science)

Sun, 19 May 2024 00:00:00 +0000

Machine Learning Force Fields, Data-Driven Materials Informatics (Institute for Mathematical and Statistical Innovation)

Mon, 08 Apr 2024 00:00:00 +0000

Advancing Machine-Learned Interatomic Potentials: Enhancing Accuracy and Robustness in Materials Science Applications (Data Science Seminar)

Tue, 02 Apr 2024 00:00:00 +0000

Enhancing Machine-Learned Interatomic Potentials in Materials Science: Progressing from Accuracy to Robustness (Hot Topics in AI for Sciences)

Thu, 29 Feb 2024 00:00:00 +0000

Application of machine-learned interatomic potentials in atomic-scale simulations and beyond (Model Reduction and Simulation at Atomic Scale)

Fri, 26 Jan 2024 00:00:00 +0000

Teaching

Tue, 24 Oct 2023 00:00:00 +0000

Analysis, Methods and Applications in Complex Materials

Fri, 25 Aug 2023 00:00:00 +0000

Role: co-organizer.

Mathematical Modeling, Analysis and Applications of Machine-Learned Interatomic Potentials

Mon, 12 Jun 2023 00:00:00 +0000

Atomic Cluster Expansion with and without Atoms

Fri, 10 Mar 2023 00:00:00 +0000

A Framework for a Generalisation Analysis of Machine-Learned Interatomic Potentials (Atomic Cluster Expansion (ACE) Seminar)

Wed, 19 Oct 2022 00:00:00 +0000

A Framework for a Generalisation Analysis of Machine-Learned Interatomic Potentials (online) (Computational Methods in Applied Mathematics, CMAM 2022)

Wed, 31 Aug 2022 00:00:00 +0000

Error Propagation of Machine-Learned Interatomic Potentials (MLIPs) (Machine-learned Interatomic Potentials Mini-workshop)

Thu, 12 May 2022 00:00:00 +0000

A Posteriori Error Estimates for Adaptive QM/MM Coupling Methods (Workshop on Computational Materials Science)

Mon, 15 Nov 2021 00:00:00 +0000

The Applications of Data-Driven Interatomic Potentials to QM/MM Coupling Methods (International Workshop on Mathematical Theory, Methods and Application in Materials Simulation)

Sun, 11 Apr 2021 00:00:00 +0000

Adaptive QM/MM Coupling Methods (Workshop on Materials Modeling, University of Warwick-Shanghai Jiao Tong University-University of British Columbia)

Mon, 01 Jun 2020 00:00:00 +0000

Some Recent Progress on Multiscale Coupling Methods (Top-notch Doctoral Seminar in Computational and Applied Mathematics)

Wed, 04 Sep 2019 00:00:00 +0000

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