activity
20132023
most citedDiscovery of low thermal conductivity compounds with first-principles anharmonic lattice dynamics calculations and Bayesian optimization

474 citations · 1.7k across the 15 of their papers we have counts for

collaborators
Showing 2018Show all

2 papers · 1 filter

cond-mat.mtrl-sci2018★ 62 cited

Efficient Construction Method for Phase Diagrams Using Uncertainty Sampling

Kei Terayama, Ryo Tamura, Yoshitaro Nose +4

We develop a method to efficiently construct phase diagrams using machine learning. Uncertainty sampling (US) in active learning is utilized to intensively sample around phase boun…

physics.chem-ph2018★ 88 cited

Population-based de novo molecule generation, using grammatical evolution

Naruki Yoshikawa, Kei Terayama, Teruki Honma +2

Automatic design with machine learning and molecular simulations has shown a remarkable ability to generate new and promising drug candidates. Current models, however, still have p…