85 citations · 85 across the 2 of their papers we have counts for
2 papers
cs.LG2022
Efficient Chemical Space Exploration Using Active Learning Based on Marginalized Graph Kernel: an Application for Predicting the Thermodynamic Properties of Alkanes with Molecular Simulation
Yan Xiang, Yu-Hang Tang, Zheng Gong +4
We introduce an explorative active learning (AL) algorithm based on Gaussian process regression and marginalized graph kernel (GPR-MGK) to explore chemical space with minimum cost.…
physics.comp-ph2014★ 85 cited
Multiscale Universal Interface: A Concurrent Framework for Coupling Heterogeneous Solvers
Yu-Hang Tang, Shuhei Kudo, Xin Bian +2
Concurrently coupled numerical simulations using heterogeneous solvers are powerful tools for modeling multiscale phenomena. However, major modifications to existing codes are ofte…