101 citations · 106 across the 3 of their papers we have counts for
3 papers · 1 filter
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…
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…