Topic: AI-Driven Physics-Based Simulation and Materials Informatics

Artificial intelligence (AI) is rapidly reshaping materials research through the integration of physics-based simulation, materials informatics, and intelligent scientific computing. Advances in physics-informed machine learning, foundation models, multimodal AI, and AI agents are creating new opportunities to accelerate simulation, deepen physical understanding, streamline scientific workflows, and advance materials discovery. At the same time, the effective integration of AI with governing physical principles, multiscale models, and materials data remains essential for achieving reliable, generalizable, and scientifically interpretable results.

This Special Topic aims to highlight recent advances at the intersection of AI-driven physics-based simulation and materials informatics. We welcome contributions that integrate artificial intelligence with physical models, simulation methods, and materials data to address fundamental and applied challenges in materials science and engineering. Contributions spanning methodological innovations, computational frameworks, intelligent simulation workflows, and practical applications across diverse classes of materials are encouraged, particularly those that strengthen the connection between AI predictions, physical mechanisms, and materials behavior.

Topics include, but are not limited to:

● AI-driven physics-based simulation and modeling;

● Physics-informed machine learning and hybrid AI–physics methods;

● Intelligent multiscale and multiphysics simulation;

● AI-enhanced scientific computing and simulation workflows;

● Foundation models, large language models, and multimodal AI for physics-based materials research;

● AI agents for physics simulation and autonomous materials discovery.