Physics‐Grounded Materials Artificial Intelligence for Reliable Materials Discovery

Abstract

ABSTRACT Artificial intelligence (AI) is transforming materials discovery, yet conventional data‐driven approaches often suffer from limited interpretability, poor extrapolation, and inconsistency with physical laws. Since materials behavior is fundamentally governed by thermodynamics, kinetics, electronic structure, transport processes, and operating environments, the next generation of materials intelligence must move beyond correlation‐based prediction toward physics‐grounded reasoning. In this Perspective, we systematically discuss Physics‐Grounded Materials AI (PhysMat AI) as a unifying perspective for integrating physical knowledge into materials intelligence through five complementary roles: physics as prior knowledge, descriptors, constraints, verifiers, and infrastructure. Using representative examples from catalysis, solid‐state electrolytes in solid‐state battery, and hydrogen‐storage materials, we illustrate how physical principles guide data representation, model reasoning, validation workflows, and knowledge management. We further present how AI agents can leverage these physics‐aware components to perform mechanism‐guided discovery within physically feasible search spaces. Finally, we outline a developmental roadmap from physics‐aware AI to physics‐reasoning AI and ultimately physics‐autonomous AI. Looking forward, materials intelligence should evolve from predictive models toward autonomous scientific systems capable of integrating physical reasoning, multiscale simulations, experimental validation, and continuous knowledge updating for reliable materials discovery.