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RESEARCH PAPER · ACS Nano · 2025

Artificial Intelligence for Materials Discovery, Development, and Optimization

Benediktus Madika, Aditi Saha, Chaeyul Kang, Batzorig Buyantogtokh, Joshua Agar, Chris M. Wolverton, Peter W. Voorhees, P. B. Littlewood, Sergei V. Kalinin, Seungbum Hong

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Li‐Rich NCM Materials via Machine Learning and Chemistry‐Aware Imputation3Research progress on carbon-based materials for aerospace applications57A Progress Report on the Economics of Artificial Intelligence: Impacts, Challenges, and Future Directions1Application of Information Technologies to Solve Practical Problems in Mathematics and Computer Science – A Systematic Review0Data engineering for AI applications in energetic materials4Machine learning-assisted molecularly imprinted BiOI/g-C3N4 for precision pollutant removal0Lanthanide‐Based Quantum Optical Materials5Perovskite Oxides for Electrosynthesis of Value‐Added Products by Gas‐Involving Cathodic Reduction Reactions11Energy Materials: Synthesis and Characterizations0Luminescent guardians: A comprehensive review of photoluminescent materials for anti-counterfeiting and invisible ink7Recent advances in integrated solar batteries: Materials, interfaces, and system architectures8Convergence of Computational Materials Science and AI for Next-Generation Energy Storage Materials6Large language models for battery prognostics7Transducer Materials for Wireless Neuromodulation4Advanced Materials for Enhanced Computing Performance: Beyond Silicon Paradigms in High-performance Computing Systems0Metal-organic frameworks for clean water21Reverse Integration Framework for Automatic Device Discovery in Urban Rail Transit Systems Based on IoT Gateways0Research progress in single-crystal copper preparation: A review1Building an Intelligent Cardiovascular System Platform: Embedding Artificial Intelligence across All Facets of Cardiovascular Medicine0Atomic-precision oxygen evolution materials: From empirical trial-and-error to AI-driven intelligent manufacturing1AI in material characterization0AI-Driven Optimization of Polymer Structure0Artificial intelligence and machine learning for plasmonic and surface-enhanced sensing37Artificial intelligence-driven nanomaterial design and applications: advances, challenges, and future directions0Artificial Intelligence, Machine Learning, and High-Throughput Material Discovery Tools0Cognitive AI beyond prediction: toward reasoning and discovery1Communication: Phase Diagram, Microstructure and Atomistic 2nd Law of Thermodynamics0Data-driven and machine learning-assisted research on ferroelectric materials0Demystifying hydrogen evolution: the role of advanced functional materials in powering breakthroughs14Describing materials via interpretable machine learning: the example of superconductivity0Emerging Challenges and Future Directions in Multiscale Modelling for Integration of Biology and Materials Design1Energy Materials: Synthesis and Characterizations0From Comparison to Optimization: A Deep Dive into Modern Recommendation System Techniques and Their Evaluation0Future directions and emerging trends of sustainable energy harvesting: innovations in photovoltaic and thermoelectric systems7Integrating statistical optimization and data-driven geometry design in 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