3 papers
physics.chem-ph2026
Adaptive tensor train metadynamics for high-dimensional free energy exploration
Nils E. Strand, Siyao Yang, Yuehaw Khoo +1
A key challenge for molecular dynamics simulations is efficient exploration of free energy landscapes over relevant collective variables (CV). Common methods for enhancing sampling…
math.NA2025
Fast operator learning for mapping correlations
Yuehaw Khoo, Yuguan Wang, Siyao Yang
We propose a fast, optimization-free method for learning the transition operators of high-dimensional Markov processes. The central idea is to perform a Galerkin projection of the…
math.NA2025
Tensor Density Estimator by Convolution-Deconvolution
Yifan Peng, Siyao Yang, Yuehaw Khoo +1
We propose a linear algebraic framework for performing density estimation. It consists of three simple steps: convolving the empirical distribution with certain smoothing kernels t…