Selected Publications | Yangshuai Wanghttps://yangshuaiwang.github.io/publications/Selected PublicationsHugoBlox Kit (https://hugoblox.com)en-usSat, 24 Oct 2026 00:00:00 +0000https://yangshuaiwang.github.io/media/icon_hu_eee4a95885829ab2.pngSelected Publicationshttps://yangshuaiwang.github.io/publications/2D-ProteinRAG: Mitigating Intent-Context Misalignment in Homology-Based Protein Question Answeringhttps://yangshuaiwang.github.io/publications/2026-2d-proteinrag-mitigating-intent-context-misalignment-in-homo/Sat, 24 Oct 2026 00:00:00 +0000https://yangshuaiwang.github.io/publications/2026-2d-proteinrag-mitigating-intent-context-misalignment-in-homo/<p>Under review.</p>Adaptive multigrid strategy for geometry optimization of large-scale three dimensional molecular mechanicshttps://yangshuaiwang.github.io/publications/2023-adaptive-multigrid-strategy-for-large-scale-molecular/Sat, 24 Oct 2026 00:00:00 +0000https://yangshuaiwang.github.io/publications/2023-adaptive-multigrid-strategy-for-large-scale-molecular/<p><em>Corresponding author.</em></p>An AI-Ready Fine-Tuning Framework for Accurate Machine-Learning Interatomic Potentials in Solid–Solid Battery Interfaceshttps://yangshuaiwang.github.io/publications/2025-an-ai-ready-fine-tuning-framework-for-accurate/Sat, 24 Oct 2026 00:00:00 +0000https://yangshuaiwang.github.io/publications/2025-an-ai-ready-fine-tuning-framework-for-accurate/<p><em>Co-first author.</em></p> <p>Under review.</p>Autonomous Knowledge Distillation for an AI-Ready Knowledge Layerhttps://yangshuaiwang.github.io/publications/2026-autonomous-knowledge-distillation-for-an-ai-ready-knowledge-layer/Sat, 24 Oct 2026 00:00:00 +0000https://yangshuaiwang.github.io/publications/2026-autonomous-knowledge-distillation-for-an-ai-ready-knowledge-layer/<p><em>Co-first author.</em></p> <p>Under review.</p>Configuration Selection and Matrix-Aware Optimization for Data-Efficient Atomistic Foundation Modelshttps://yangshuaiwang.github.io/publications/2026-configuration-selection-and-matrix-aware-optimization/Sat, 24 Oct 2026 00:00:00 +0000https://yangshuaiwang.github.io/publications/2026-configuration-selection-and-matrix-aware-optimization/<p><em>Co-corresponding author.</em></p>Construction and a Priori Analysis of a Linear Elasticity Enhanced Multiscale Coupling Method for a Defective Atomistic Chainhttps://yangshuaiwang.github.io/publications/2025-a-general-framework-of-linear-elasticity/Sat, 24 Oct 2026 00:00:00 +0000https://yangshuaiwang.github.io/publications/2025-a-general-framework-of-linear-elasticity/<p>Accepted by J. Sci. Comput.</p> <p>The linked earlier preprint appeared under the title “A General Framework of Linear Elasticity Enhanced Multiscale Coupling Methods for Crystalline Defects”.</p>Evaluating Universal Interatomic Potentials for Metallic Systems: From Elastic Response to Defect Energetics and Ideal Strengthhttps://yangshuaiwang.github.io/publications/2026-evaluating-universal-interatomic-potentials-for-metallic-systems/Sat, 24 Oct 2026 00:00:00 +0000https://yangshuaiwang.github.io/publications/2026-evaluating-universal-interatomic-potentials-for-metallic-systems/<p>Under review.</p>Flexible Boundary Sequential Coupling for Atomistic Simulation of Crystal Defectshttps://yangshuaiwang.github.io/publications/2026-flexible-boundary-sequential-coupling-for-atomistic/Sat, 24 Oct 2026 00:00:00 +0000https://yangshuaiwang.github.io/publications/2026-flexible-boundary-sequential-coupling-for-atomistic/<p><em>Co-first author.</em></p> <p>Preprint.</p>Geometry-conditioned basin initialization for variational quantum eigensolvers in strongly correlated moleculeshttps://yangshuaiwang.github.io/publications/2026-geometry-conditioned-basin-initialization-for-variational-quantum/Sat, 24 Oct 2026 00:00:00 +0000https://yangshuaiwang.github.io/publications/2026-geometry-conditioned-basin-initialization-for-variational-quantum/Higher-Order Boundary Conditions for Atomistic Dislocation Simulationshttps://yangshuaiwang.github.io/publications/2026-higher-order-boundary-conditions-for-atomistic-dislocation/Sat, 24 Oct 2026 00:00:00 +0000https://yangshuaiwang.github.io/publications/2026-higher-order-boundary-conditions-for-atomistic-dislocation/<p><em>Corresponding author.</em></p>NanoTitan: An AI-Driven Memory-Efficient Platform for High-Performance Molecular Dynamics Simulationhttps://yangshuaiwang.github.io/publications/2025-nanotitan-an-ai-driven-memory-efficient-platform-for/Sat, 24 Oct 2026 00:00:00 +0000https://yangshuaiwang.github.io/publications/2025-nanotitan-an-ai-driven-memory-efficient-platform-for/<p>Preprint.</p>TensorSketch-Compressed High-Order Atomic Cluster Expansion Potentials: Accuracy, Mechanics, and Vibrational Thermodynamicshttps://yangshuaiwang.github.io/publications/2026-tensorsketch-compressed-high-order-atomic-cluster-expansion/Sat, 24 Oct 2026 00:00:00 +0000https://yangshuaiwang.github.io/publications/2026-tensorsketch-compressed-high-order-atomic-cluster-expansion/<p><em>Corresponding author.</em></p>A Conformal Prediction Framework for Uncertainty Quantification in Physics-Informed Neural Networkshttps://yangshuaiwang.github.io/publications/2026-a-conformal-prediction-framework-for-uncertainty/Mon, 01 Jan 0001 00:00:00 +0000https://yangshuaiwang.github.io/publications/2026-a-conformal-prediction-framework-for-uncertainty/<p><em>Corresponding author.</em></p>A Discrete-Time Random Feature Method for Nonlinear Evolution Equations with Implicit-Explicit Runge–Kutta Time Steppinghttps://yangshuaiwang.github.io/publications/2026-a-discrete-time-random-feature-method-for/Mon, 01 Jan 0001 00:00:00 +0000https://yangshuaiwang.github.io/publications/2026-a-discrete-time-random-feature-method-for/<p><em>Co-corresponding author.</em></p> <p>Under review.</p>A Foundation Model for Atomistic Materials Chemistryhttps://yangshuaiwang.github.io/publications/2025-a-foundation-model-for-atomistic-materials/Mon, 01 Jan 0001 00:00:00 +0000https://yangshuaiwang.github.io/publications/2025-a-foundation-model-for-atomistic-materials/A Framework for a Generalisation Analysis of Machine-learned Interatomic Potentialshttps://yangshuaiwang.github.io/publications/2023-a-framework-for-a-generalisation-analysis/Mon, 01 Jan 0001 00:00:00 +0000https://yangshuaiwang.github.io/publications/2023-a-framework-for-a-generalisation-analysis/<p><em>Corresponding author.</em></p>A Posteriori Analysis and Adaptive Algorithms for Blended Type Atomistic-to-Continuum Coupling with Higher-Order Finite Elementshttps://yangshuaiwang.github.io/publications/2025-a-posteriori-analysis-and-adaptive-algorithms/Mon, 01 Jan 0001 00:00:00 +0000https://yangshuaiwang.github.io/publications/2025-a-posteriori-analysis-and-adaptive-algorithms/A Posteriori Error Estimate and Adaptivity for QM/MM Models of Crystalline Defectshttps://yangshuaiwang.github.io/publications/2024-a-posteriori-error-estimate-and-adaptivity/Mon, 01 Jan 0001 00:00:00 +0000https://yangshuaiwang.github.io/publications/2024-a-posteriori-error-estimate-and-adaptivity/A Posteriori Error Estimates for Adaptive QM/MM Coupling Methodshttps://yangshuaiwang.github.io/publications/2021-a-posteriori-error-estimates-for-adaptive/Mon, 01 Jan 0001 00:00:00 +0000https://yangshuaiwang.github.io/publications/2021-a-posteriori-error-estimates-for-adaptive/A Priori Analysis of a Higher Order Nonlinear Elasticity Model for an Atomistic Chain with Periodic Boundary Conditionhttps://yangshuaiwang.github.io/publications/2020-a-priori-analysis-of-a-higher/Mon, 01 Jan 0001 00:00:00 +0000https://yangshuaiwang.github.io/publications/2020-a-priori-analysis-of-a-higher/<p>Published online in 2020; final journal issue: 2021.</p>A Structure-Adaptive Random Feature Method for High-Dimensional Elliptic PDEshttps://yangshuaiwang.github.io/publications/2026-a-structure-adaptive-random-feature-method/Mon, 01 Jan 0001 00:00:00 +0000https://yangshuaiwang.github.io/publications/2026-a-structure-adaptive-random-feature-method/<p><em>Corresponding author.</em></p> <p>Under review.</p>A Study on the Fine-Tuning Performance of Universal Machine-Learned Interatomic Potentials (U-MLIPs)https://yangshuaiwang.github.io/publications/2025-a-study-on-the-fine-tuning-performance/Mon, 01 Jan 0001 00:00:00 +0000https://yangshuaiwang.github.io/publications/2025-a-study-on-the-fine-tuning-performance/<p><em>Corresponding author.</em></p> <p>Preprint.</p>A Theoretical Case Study of the Generalisation of Machine-learned Potentialshttps://yangshuaiwang.github.io/publications/2024-a-theoretical-case-study-of-the/Mon, 01 Jan 0001 00:00:00 +0000https://yangshuaiwang.github.io/publications/2024-a-theoretical-case-study-of-the/Adaptive QM/MM Coupling for Crystalline Defectshttps://yangshuaiwang.github.io/publications/2019-adaptive-qm-mm-coupling-for-crystalline-defects/Mon, 01 Jan 0001 00:00:00 +0000https://yangshuaiwang.github.io/publications/2019-adaptive-qm-mm-coupling-for-crystalline-defects/<p><em>Alphabetic order.</em></p>Amplitude Expansion Phase Field Crystal (APFC) Modeling based Efficient Dislocation Simulations using Fourier Pseudospectral Methodhttps://yangshuaiwang.github.io/publications/2026-amplitude-expansion-phase-field-crystal-apfc/Mon, 01 Jan 0001 00:00:00 +0000https://yangshuaiwang.github.io/publications/2026-amplitude-expansion-phase-field-crystal-apfc/An Atomic Cluster Expansion Potential for Twisted Multilayer Graphenehttps://yangshuaiwang.github.io/publications/2025-an-atomic-cluster-expansion-potential-for/Mon, 01 Jan 0001 00:00:00 +0000https://yangshuaiwang.github.io/publications/2025-an-atomic-cluster-expansion-potential-for/Analysis of Hessian Variance Scaling for Local and Global Cost Functions in Variational Quantum Algorithmshttps://yangshuaiwang.github.io/publications/2026-analysis-of-hessian-variance-scaling-for/Mon, 01 Jan 0001 00:00:00 +0000https://yangshuaiwang.github.io/publications/2026-analysis-of-hessian-variance-scaling-for/<p><em>Corresponding author.</em></p> <p>Under review.</p>Efficient a Posteriori Error Control of a Consistent Atomistic/Continuum Coupling Method for Two Dimensional Crystalline Defectshttps://yangshuaiwang.github.io/publications/2023-efficient-a-posteriori-error-control-of/Mon, 01 Jan 0001 00:00:00 +0000https://yangshuaiwang.github.io/publications/2023-efficient-a-posteriori-error-control-of/Elastic Far-field Decay from Dislocations in Multilatticeshttps://yangshuaiwang.github.io/publications/2023-elastic-far-field-decay-from-dislocations-in/Mon, 01 Jan 0001 00:00:00 +0000https://yangshuaiwang.github.io/publications/2023-elastic-far-field-decay-from-dislocations-in/<p><em>Corresponding author.</em></p>Fine-Tuning Universal Machine-Learned Interatomic Potentials: A Tutorial on Methods and Applicationshttps://yangshuaiwang.github.io/publications/2026-fine-tuning-universal-machine-learned-interatomic-potentials/Mon, 01 Jan 0001 00:00:00 +0000https://yangshuaiwang.github.io/publications/2026-fine-tuning-universal-machine-learned-interatomic-potentials/<p><em>Corresponding author.</em></p>Flexible Uncertainty Calibration for Machine-Learned Interatomic Potentialshttps://yangshuaiwang.github.io/publications/2026-flexible-uncertainty-calibration-for-machine-learned-interat/Mon, 01 Jan 0001 00:00:00 +0000https://yangshuaiwang.github.io/publications/2026-flexible-uncertainty-calibration-for-machine-learned-interat/<p><em>Corresponding author.</em></p>Formulation and Analysis of Blended Atomistic to Higher-Order Continuum Coupling Methods for Crystalline Defectshttps://yangshuaiwang.github.io/publications/2025-formulation-and-analysis-of-blended-atomistic/Mon, 01 Jan 0001 00:00:00 +0000https://yangshuaiwang.github.io/publications/2025-formulation-and-analysis-of-blended-atomistic/<p><em>Co-corresponding author.</em></p> <p>Preprint.</p>From Energy-Force Weighting to Primal-Dual Optimization of Machine-Learned Interatomic Potentialshttps://yangshuaiwang.github.io/publications/2026-from-energy-force-weighting-to-primal-dual-optimization/Mon, 01 Jan 0001 00:00:00 +0000https://yangshuaiwang.github.io/publications/2026-from-energy-force-weighting-to-primal-dual-optimization/<p><em>Corresponding author.</em></p> <p>Under review.</p>Geometry-Preserving Nudged Elastic Band and Dimer Methods under Anisotropic Force Uncertaintyhttps://yangshuaiwang.github.io/publications/2026-geometry-preserving-nudged-elastic-band-and-dimer/Mon, 01 Jan 0001 00:00:00 +0000https://yangshuaiwang.github.io/publications/2026-geometry-preserving-nudged-elastic-band-and-dimer/<p><em>Corresponding author.</em></p> <p>Under review.</p>Higher Order Far-Field Boundary Conditions for Crystalline Defectshttps://yangshuaiwang.github.io/publications/2025-higher-order-far-field-boundary-conditions-for/Mon, 01 Jan 0001 00:00:00 +0000https://yangshuaiwang.github.io/publications/2025-higher-order-far-field-boundary-conditions-for/<p><em>Corresponding author.</em></p>IADR: Interface-Augmented Neural Operator for Phase-Field Mean-Curvature Flowhttps://yangshuaiwang.github.io/publications/2026-iadr-interface-augmented-neural-operator-for-phase-field/Mon, 01 Jan 0001 00:00:00 +0000https://yangshuaiwang.github.io/publications/2026-iadr-interface-augmented-neural-operator-for-phase-field/<p><em>Co-corresponding author.</em></p>LDD-RFM: Learnable Domain Decomposition for Random Feature Models via Variable Projectionhttps://yangshuaiwang.github.io/publications/2026-ldd-rfm-learnable-domain-decomposition-for-random/Mon, 01 Jan 0001 00:00:00 +0000https://yangshuaiwang.github.io/publications/2026-ldd-rfm-learnable-domain-decomposition-for-random/<p><em>Corresponding author.</em></p>Liquid Random Feature Methods for Time-Dependent Partial Differential Equationshttps://yangshuaiwang.github.io/publications/2026-liquid-random-feature-methods-for-time-dependent/Mon, 01 Jan 0001 00:00:00 +0000https://yangshuaiwang.github.io/publications/2026-liquid-random-feature-methods-for-time-dependent/<p><em>Corresponding author.</em></p> <p>Under review.</p>Local Surrogates for Harmonic Vibrational Entropy in Multilatticeshttps://yangshuaiwang.github.io/publications/2026-local-surrogates-for-harmonic-vibrational-entropy/Mon, 01 Jan 0001 00:00:00 +0000https://yangshuaiwang.github.io/publications/2026-local-surrogates-for-harmonic-vibrational-entropy/<p><em>Corresponding author.</em></p> <p>Under review.</p>Many-Body Coarse-Grained Molecular Dynamics with the Atomic Cluster Expansionhttps://yangshuaiwang.github.io/publications/2025-many-body-coarse-grained-molecular-dynamics-with-the/Mon, 01 Jan 0001 00:00:00 +0000https://yangshuaiwang.github.io/publications/2025-many-body-coarse-grained-molecular-dynamics-with-the/<p>Preprint.</p>Mathematical Modeling of Materials at the Atomic Scalehttps://yangshuaiwang.github.io/publications/book-mathematical-modeling-of-materials-at-the-atomic-scale/Mon, 01 Jan 0001 00:00:00 +0000https://yangshuaiwang.github.io/publications/book-mathematical-modeling-of-materials-at-the-atomic-scale/<p>Book under contract with Springer Nature, in the Texts in Applied Mathematics series.</p>MeshAC: A 3D Mesh Generation and Adaptation Package for Multiscale Coupling Methodshttps://yangshuaiwang.github.io/publications/2025-meshac-a-3d-mesh-generation-and/Mon, 01 Jan 0001 00:00:00 +0000https://yangshuaiwang.github.io/publications/2025-meshac-a-3d-mesh-generation-and/<p><em>Corresponding author.</em></p>MicroEvoEval: A Systematic Evaluation Framework for Image-Based Microstructure Evolution Predictionhttps://yangshuaiwang.github.io/publications/2026-microevoeval-a-systematic-evaluation-framework-for/Mon, 01 Jan 0001 00:00:00 +0000https://yangshuaiwang.github.io/publications/2026-microevoeval-a-systematic-evaluation-framework-for/<p><em>Co-corresponding author.</em></p>Moment-Informed Force Rescaling for Random-Batch Langevin Dynamicshttps://yangshuaiwang.github.io/publications/2026-moment-informed-force-rescaling-for-random-batch-langevin/Mon, 01 Jan 0001 00:00:00 +0000https://yangshuaiwang.github.io/publications/2026-moment-informed-force-rescaling-for-random-batch-langevin/<p><em>Co-corresponding author.</em></p> <p>Under review.</p>Optimal Sobolev Approximation by Deterministic and Random Shallow Sigmoidal Networkshttps://yangshuaiwang.github.io/publications/2026-optimal-sobolev-approximation-by-shallow-sigmoidal-networks/Mon, 01 Jan 0001 00:00:00 +0000https://yangshuaiwang.github.io/publications/2026-optimal-sobolev-approximation-by-shallow-sigmoidal-networks/<p><em>Corresponding author.</em></p> <p>Under review.</p>QM/MM Methods for Crystalline Defects. Part 3: Machine-learned MM Modelshttps://yangshuaiwang.github.io/publications/2022-qm-mm-methods-for-crystalline-defects-part/Mon, 01 Jan 0001 00:00:00 +0000https://yangshuaiwang.github.io/publications/2022-qm-mm-methods-for-crystalline-defects-part/<p><em>Corresponding author.</em></p>Random Feature Kalman Filtering for Linear PDE Data Assimilationhttps://yangshuaiwang.github.io/publications/2026-random-feature-kalman-filtering-for-linear/Mon, 01 Jan 0001 00:00:00 +0000https://yangshuaiwang.github.io/publications/2026-random-feature-kalman-filtering-for-linear/<p><em>Corresponding author.</em></p> <p>Under review.</p>Residual-Christoffel Sampling for Random Feature Collocation of Linear PDEshttps://yangshuaiwang.github.io/publications/2026-residual-christoffel-sampling-for-random-feature-collocation/Mon, 01 Jan 0001 00:00:00 +0000https://yangshuaiwang.github.io/publications/2026-residual-christoffel-sampling-for-random-feature-collocation/<p><em>Corresponding author.</em></p> <p>Under review.</p>Some Progress on Multi-scale Methods in Materials Modelinghttps://yangshuaiwang.github.io/publications/2021-thesis-some-progress-on-multi-scale-methods/Mon, 01 Jan 0001 00:00:00 +0000https://yangshuaiwang.github.io/publications/2021-thesis-some-progress-on-multi-scale-methods/<p>Doctoral thesis, Shanghai Jiao Tong University, 2021.</p>Surrogate models for vibrational entropy based on a spatial decompositionhttps://yangshuaiwang.github.io/publications/2025-surrogate-models-for-vibrational-entropy-based/Mon, 01 Jan 0001 00:00:00 +0000https://yangshuaiwang.github.io/publications/2025-surrogate-models-for-vibrational-entropy-based/<p><em>Corresponding author.</em></p>Trainability-Oriented Hybrid Quantum Regression via Geometric Preconditioning and Curriculum Optimizationhttps://yangshuaiwang.github.io/publications/2026-trainability-oriented-hybrid-quantum-regression-via-geometri/Mon, 01 Jan 0001 00:00:00 +0000https://yangshuaiwang.github.io/publications/2026-trainability-oriented-hybrid-quantum-regression-via-geometri/<p><em>Corresponding author.</em></p> <p>Under review.</p>Trainable Photonic Measurement for Physics-Informed PDE Learninghttps://yangshuaiwang.github.io/publications/2026-trainable-photonic-measurement-for-physics-informed-pde/Mon, 01 Jan 0001 00:00:00 +0000https://yangshuaiwang.github.io/publications/2026-trainable-photonic-measurement-for-physics-informed-pde/<p><em>Corresponding author.</em></p> <p>Under review.</p>