Dear Colleagues,

This Special Issue is a blend of mathematics, chemical engineering, chemistry, and artificial intelligence that aims to explore how mathematical structures, graph theory, computational algorithms, and coding-based approaches can provide innovative solutions to chemical engineering challenges.

Topics of interest include (but are not limited to):

• Mathematical modeling of chemical processes and reaction kinetics

• Graph-theoretic and algebraic methods for molecular structure analysis

• AI and machine learning for catalysis, process optimization, and material discovery

• Computational chemistry methods and coding algorithms for simulations

• Nanotechnology and bio-energy systems through mathematical/AI-driven frameworks

• Data science, big data analytics, and quantum-inspired methods in chemistry

• Hybrid approaches integrating applied mathematics, AI, and chemical engineering

We welcome a diversity of articles — including original research, review papers, case studies, critical perspectives, and methodological contributions — that advance the integration of mathematics, chemistry, and AI in solving real-world problems.

Dr. Nasir Ali

Dr. Muhammad Imran Qureshi

Guest Editors

Mathematical Chemistry; Graph Theory; Computational Chemistry; Artificial Intelligence in Chemical Engineering; Process Modelling; Quantum-inspired Methods; Coding and Simulation; Materials Design