101 citations · 106 across the 3 of their papers we have counts for
6 papers
Improving Sample and Feature Selection with Principal Covariates Regression
Rose K. Cersonsky, Benjamin A. Helfrecht, Edgar A. Engel +1
Selecting the most relevant features and samples out of a large set of candidates is a task that occurs very often in the context of automated data analysis, where it can be used t…
Uncertainty estimation for molecular dynamics and sampling
Giulio Imbalzano, Yongbin Zhuang, Venkat Kapil +4
Machine learning models have emerged as a very effective strategy to sidestep time-consuming electronic-structure calculations, enabling accurate simulations of greater size, time…
Extracting ice phases from liquid water: why a machine-learning water model generalizes so well
Bartomeu Monserrat, Jan Gerit Brandenburg, Edgar A. Engel +1
We investigate the structural similarities between liquid water and 53 ices, including 20 knowncrystalline phases. We base such similarity comparison on the local environments that…
A Bayesian approach to NMR crystal structure determination
Edgar A. Engel, Andrea Anelli, Albert Hofstetter +3
Nuclear Magnetic Resonance (NMR) spectroscopy is particularly well-suited to determine the structure of molecules and materials in powdered form. Structure determination usually pr…
An Assessment of Approximate Methods for Anharmonic Free Energies
Venkat Kapil, Edgar Engel, Mariana Rossi +1
Quantitative evaluations of the free energy of materials must take into account thermal and zero-point energy fluctuations. While these effects can easily be estimated within a har…
Vibrational renormalisation of the electronic band gap in hexagonal and cubic ice
Edgar A. Engel, Bartomeu Monserrat, Richard J. Needs
Electron-phonon coupling in hexagonal and cubic water ice is studied using first-principles quantum mechanical methods. We consider 29 distinct hexagonal and cubic ice proton-order…