781 citations · 781 across the 2 of their papers we have counts for
3 papers
Machine Learning Unifies the Modelling of Materials and Molecules
Albert P. Bartok, Sandip De, Carl Poelking +4
Determining the stability of molecules and condensed phases is the cornerstone of atomistic modelling, underpinning our understanding of chemical and materials properties and trans…
Polytypism in the ground state structure of the Lennard-Jonesium
Lívia B. Pártay, Christoph Ortner, Albert P. Bartók +2
We present a systematic study of the stability of nineteen different periodic structures using the finite range Lennard-Jones potential model discussing the effects of pressure, po…
Machine learning for predictive condensed-phase simulation
Albert P. Bartok, Michael J. Gillan, Frederick R. Manby +1
We show how machine learning techniques based on Bayesian inference can be used to reach new levels of realism in the computer simulation of molecular materials, focusing here on w…