Physics-Informed and Knowledge-Driven Generative AI for Autonomous Discovery of Porous Oxide Energy Materials: Opportunities and Challenges

Abstract

The discovery of next-generation energy-storage materials is increasingly limited by the complexity of the underlying design problem rather than by computational capability alone. Porous transition-metal oxides represent a particularly challenging class of battery materials because their performance emerges from coupled interactions among crystal chemistry, pore architecture, ion transport, electrochemistry, electro-chemo-mechanics, synthesis, manufacturing, and battery-system operation. Recent advances in generative artificial intelligence (AI) have demonstrated remarkable capabilities for generating chemically plausible crystal structures. However, current approaches remain largely focused on crystallographic validity and thermodynamic stability. This perspective presents a roadmap for advancing generative AI beyond crystal generation toward physics-informed, application-aware, and synthesis-aware inverse design. Using porous oxide electrodes as a representative materials platform, we propose a seven-tier physics-informed inverse-design framework integrating chemistry, thermodynamics, transport, electrochemistry, durability, cell compatibility, and manufacturability. We further identify the"Missing Data Problem"as a fundamental bottleneck limiting application-aware AI and introduce an autonomous knowledge-generation framework supported by a Porous Oxide Energy Materials Ontology and a continuously evolving"Knowledge Base". Together, these concepts establish the foundation for Synthesis-Aware, Closed-Loop Autonomous Discovery, providing a general framework for AI-enabled autonomous materials discovery across energy-storage materials and other functional materials.