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ACMD Division

Staff information

Xiu Yang

Computational Mathematics
Pacific Northwest National Laboratory
PO Box 999
MSIN: K7-90
Richland, WA 99352

PNNL Publications


  • Yang X, H Lei, P Gao, DG Thomas, DL Mobley, and NA Baker. 2018. "Atomic radius and charge parameter uncertainty in biomolecular solvation energy calculations." Journal of Chemical Theory and Computation 14(2):759-767.  doi:10.1021/acs.jctc.7b00905


  • Lei H, X Yang, Z Li, and GE Karniadakis. 2017. "Systematic parameter inference in stochastic mesoscopic modeling." Journal of Computational Physics 330:571-593.  doi:10.1016/
  • Pan W, X Yang, J Bao, and M Wang. 2017. "Optimizing Discharge Capacity of Li-O2 Batteries by Design of Air-electrode Porous Structure: Multifidelity Modeling and Optimization." Journal of the Electrochemical Society 164(11):E3499-E3511.  doi:10.1149/2.0511711jes


  • Li Z, X Bian, X Yang, and GE Karniadakis. 2016. "A comparative study of coarse-graining methods for polymeric fluids: Mori-Zwanzig vs. Iterative Boltzmann Inversion vs. Stochastic Parametric Optimization." Journal of Chemical Physics 145(4):044102.  doi:10.1063/1.4959121
  • Yang X, H Lei, NA Baker, and G Lin. 2016. "Enhancing Sparsity of Hermite Polynomial Expansions by Iterative Rotations." Journal of Computational Physics 307:94-109.  doi:10.1016/
  • Zhang Z, X Yang, and G Lin. 2016. "POD-based Constrained Sensor Placement and Field Reconstruction from Noisy Wind Measurements." Mathematics 4(2):26.  doi:10.3390/math4020026


  • Lei H, X Yang, B Zheng, and NA Baker. 2015. "Constructing Surrogate Models of Complex Systems with Enhanced Sparsity: Quantifying the influence of conformational uncertainty in biomolecular solvation." Multiscale Modeling & Simulation 13(4):1327-1353.  doi:10.1137/140981587
  • Cho H, X Yang, D Venturi, and GE Karniadakis. 2015. "Algorithms for propagating uncertainty across heterogeneous domains." SIAM Journal on Scientific Computing 37(6):A3030-A305A.  doi:10.1137/140992060
  • Zhang Z, X Yang, I Oseledets, GE Karniadakis, and L Daniel. 2015. "Enabling High-Dimensional Hierarchical Uncertainty Quantification by ANOVA and Tensor-Train Decomposition." IEEE Transactions on Computer-Aided Design of Integrated Circuits and Systems 34(1):63-76.  doi:10.1109/TCAD.2014.2369505

Computing Research

Research Areas





Computing Research

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