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stat.ML2019
A Generative Model for Molecular Distance Geometry
Gregor N. C. Simm, José Miguel Hernández-Lobato
Great computational effort is invested in generating equilibrium states for molecular systems using, for example, Markov chain Monte Carlo. We present a probabilistic model that ge…
physics.chem-ph2019
Systematic Microsolvation Approach with a Cluster-Continuum Scheme and Conformational Sampling
Gregor N. Simm, Paul L. Türtscher, Markus Reiher
Solvation is a notoriously difficult and nagging problem for the rigorous theoretical description of chemistry in the liquid phase. Successes and failures of various approaches ran…