Uses of AI in Molecular Simulations
Submission Deadline: June 30, 2026
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: June 30, 2026