Machine learning of microscopic structure-dynamics relationships in complex molecular systems

Machine learning of microscopic structure-dynamics relationships in complex molecular systems

In many complex molecular systems, the macroscopic ensemble’s properties are controlled by microscopic dynamic events (or fluctuations) that are often difficult to detect via pattern-recognition approaches. Discovering the relationships between local structural environments and the dynamical events...

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Bibliographic Details
Main Authors: Martina Crippa, Annalisa Cardellini, Matteo Cioni, Gábor Csányi, Giovanni M Pavan
Format: Article
Language:English
Published: IOP Publishing 2023-01-01
Series:Machine Learning: Science and Technology
Subjects:
molecular motifs
complex molecular systems
structure-dynamics relationships
microscopic analysis
high-dimensional descriptors
smooth overlap of atomic positions
Online Access:https://doi.org/10.1088/2632-2153/ad0fa5

Internet

https://doi.org/10.1088/2632-2153/ad0fa5

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