AI-Driven and Physics-Based Modeling in Molecular Engineering Systems
A special issue of International Journal of Molecular Sciences (ISSN 1422-0067). This special issue belongs to the section "Molecular Informatics".
Deadline for manuscript submissions: 31 March 2026 | Viewed by 37
Special Issue Editor
Special Issue Information
Dear Colleagues,
We are pleased to announce a Special Issue of the International Journal of Molecular Sciences entitled “AI-Driven and Physics-Based Modeling in Molecular Engineering Systems.”
This Special Issue aims to showcase recent progress in molecular sciences through the integration of artificial intelligence (AI) and physics-based modeling. Particular emphasis is placed on how these approaches can be used to explore molecular-level mechanisms, predict material properties, and translate nanoscale and molecular insights into the design and optimization of advanced engineering systems.
Topics of interest include, but are not limited to:
- AI-driven and physics-based modeling in molecular sciences;
- Hybrid AI–physics approaches for multiscale molecular simulations;
- Physics-informed machine learning for materials and molecular systems;
- Molecular-to-system digital twins and predictive simulations;
- Multiscale and multiphysics modeling strategies linking molecules to engineering applications;
- Data-driven and high-performance computing methods for molecular engineering.
We welcome original research articles, reviews, and perspectives that present innovative computational strategies or applications of AI-enhanced and physics-based models in molecular sciences. Studies that successfully connect molecular understanding with the design and performance of real-world systems are particularly encouraged.
We look forward to your valuable contributions to this Special Issue.
Dr. Bilal Lamrani
Guest Editor
Manuscript Submission Information
Manuscripts should be submitted online at www.mdpi.com by registering and logging in to this website. Once you are registered, click here to go to the submission form. Manuscripts can be submitted until the deadline. All submissions that pass pre-check are peer-reviewed. Accepted papers will be published continuously in the journal (as soon as accepted) and will be listed together on the special issue website. Research articles, review articles as well as short communications are invited. For planned papers, a title and short abstract (about 100 words) can be sent to the Editorial Office for announcement on this website.
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Keywords
- molecular engineering systems
- AI model
- physics
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