200 citations · 1.2k across the 13 of their papers we have counts for
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Fast and Accurate Uncertainty Estimation in Chemical Machine Learning
Felix Musil, Michael J. Willatt, Mikhail A. Langovoy +1
We present a scheme to obtain an inexpensive and reliable estimate of the uncertainty associated with the predictions of a machine-learning model of atomic and molecular properties…
Atom-Density Representations for Machine Learning
Michael J. Willatt, Felix Musil, Michele Ceriotti
The applications of machine learning techniques to chemistry and materials science become more numerous by the day. The main challenge is to devise representations of atomic system…
Feature Optimization for Atomistic Machine Learning Yields A Data-Driven Construction of the Periodic Table of the Elements
Michael J. Willatt, Félix Musil, Michele Ceriotti
Machine-learning of atomic-scale properties amounts to extracting correlations between structure, composition and the quantity that one wants to predict. Representing the input str…