Machine Learning in QM/MM Molecular Dynamics Simulations of Condensed-Phase Systems
Lennard Böselt, Moritz Thürlemann, Sereina Riniker
Abstract
-adenoslymethioniat and cytosine in water. The presented results indicate that Δ-learning is a promising approach for (QM)ML/MM MD simulations of condensed-phase systems.
Topics & Concepts
Molecular dynamicsQM/MMComputer scienceStatistical physicsEmbeddingForce field (fiction)Regularization (linguistics)Valence electronPhysicsElectronArtificial intelligenceQuantum mechanicsMachine Learning in Materials ScienceSpectroscopy and Quantum Chemical StudiesAdvanced Chemical Physics Studies