TensorSketch-Compressed High-Order Atomic Cluster Expansion Potentials: Accuracy, Mechanics, and Vibrational Thermodynamics. J. Phys. Chem. A (accepted), 2026.
Higher-Order Boundary Conditions for Atomistic Dislocation Simulations. SIAM J. Sci. Comput., 48(5), 2026.
Geometry-conditioned basin initialization for variational quantum eigensolvers in strongly correlated molecules. Phys. Rev. A, 114:042421, 2026.
Construction and a Priori Analysis of a Linear Elasticity Enhanced Multiscale Coupling Method for a Defective Atomistic Chain. J. Sci. Comput. (accepted), 2026.
Configuration Selection and Matrix-Aware Optimization for Data-Efficient Atomistic Foundation Models. J. Mater. Inf. (accepted), 2026.
Adaptive multigrid strategy for geometry optimization of large-scale three dimensional molecular mechanics. J. Comput. Phys., 485:112113, 2023.
Surrogate models for vibrational entropy based on a spatial decomposition. Multiscale Model. Simul., 23(1), 2025.
QM/MM Methods for Crystalline Defects. Part 3: Machine-learned MM Models. Multiscale Model. Simul., 20:1490–1518, 2022.
MicroEvoEval: A Systematic Evaluation Framework for Image-Based Microstructure Evolution Prediction. Proceedings of the AAAI Conference on Artificial Intelligence, 40(2):1543–1551, …
MeshAC: A 3D Mesh Generation and Adaptation Package for Multiscale Coupling Methods. Comput. Phys. Commun. (Computer Programs in Physics), 310:109523, 2025.