Interatomic potential construction with self-learning and adaptive database

Taking the Human Out of the Loop: A Review of Bayesian Optimization

(2016) Bobak Shahriari et al.   PROCEEDINGS OF THE IEEE

Understanding Ionic Conductivity Trends in Polyborane Solid Electrolytes from Ab Initio Molecular Dynamics

(2016) Joel B. Varley et al.   ACS Energy Letters

Unparalleled lithium and sodium superionic conduction in solid electrolytes with large monovalent cage-like anions

(2015) Wan Si Tang et al.   Energy & Environmental Science

Machine learning with systematic density-functional theory calculations: Application to melting temperatures of single- and binary-component solids

(2014) Atsuto Seko et al.   PHYSICAL REVIEW B

Assessment and Validation of Machine Learning Methods for Predicting Molecular Atomization Energies

(2013) Katja Hansen et al.   Journal of Chemical Theory and Computation

First-order phase transition in the Li2B12H12 system

(2013) Mark Paskevicius et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Prediction of Raman spectra with ultrasoft pseudopotentials

(2011) Kazutoshi Miwa   PHYSICAL REVIEW B

Gaussian Approximation Potentials: The Accuracy of Quantum Mechanics, without the Electrons

(2010) Albert P. Bartók et al.   PHYSICAL REVIEW LETTERS

Crystal Structure of Li2B12H12: a Possible Intermediate Species in the Decomposition of LiBH4

(2008) Jae-Hyuk Her et al.   INORGANIC CHEMISTRY