Uses of AI in Molecular Simulations
Submission Deadline: May 31, 2026Contribute to this Special Topic
Artificial intelligence (AI) methods, in particular machine learning and Generative AI, are greatly impacting the way classical and quantum mechanical molecular simulations are conducted. AI-based methods have been used in the set-up, running, and analysis stages of the molecular simulations. This special issue aims to cover current state-of-the-art uses of AI methodology in molecular simulations and to capture future directions this methodology may take in advancing the time-ranges, size-ranges, and relevant microscopic details captured in molecule simulations.
Topics covered include, but are not limited to:
- Optimal selection of starting configurations for the simulation
- Enhanced sampling in regions of interest in configuration space
- Enhanced sampling to explore global configuration space of materials
- Performing accelerated simulations
- Constructing free energy surfaces
- Markov state models
- Finding new ways of analyzing the data, including determining new order parameters, determining optimal reaction coordinates.
Guest Editor
Saman Alavi (University of Ottawa)
Submission Deadline: May 31, 2026Contribute to this Special Topic