AI in materials science: Charting the course to Nobel-worthy breakthroughs

Abstract

While AI has demonstrated impressive capabilities in predicting materials properties, achieving transformative scientific impact will require advances beyond current approaches. We believe that the convergence of AI with materials science presents unique opportunities: accelerating advanced quantum mechanical methods and quantum simulations, bridging quantum-to-macroscopic scales through multiscale modeling, and enabling automated discovery through autonomous experimentation and AI agents capable of experimental reasoning and planning. This synergistic integration promises to transform both our fundamental understanding of materials behavior across scales and our ability to discover materials that meet the critical needs of society.