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1. Knowledge-driven learning, optimization, and experimental design under uncertainty for materials discovery

   https://doi.org/10.1016/j.patter.2023.100863  

   Qian, Xiaoning; Yoon, Byung-Jun; Arróyave, Raymundo; Qian, Xiaofeng; Dougherty, Edward R. (November 2023, Patterns)

   Thanks to the rapid advances in artificial intelligence, AI for science (AI4Science) has emerged as one of the new promising research directions for modern science and engineering. In this review, we focus on recent efforts to develop knowledge-driven Bayesian learning and experimental design methods for accelerating the discovery of novel functional materials as well as enhancing the understanding of composition-process-structure-property relationships. We specifically discuss the challenges and opportunities in integrating prior scientific knowledge and physics principles with AI and machine learning (ML) models for accelerating materials and knowledge discovery. The current state-of-the-art methods in knowledge-based prior construction, model fusion, uncertainty quantification, optimal experimental design, and symbolic regression are detailed in the review, along with several detailed case studies and results in materials discovery. 

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2. Towards Scientific Discovery with Generative AI: Progress, Opportunities, and Challenges

   https://doi.org/10.1609/aaai.v39i27.35084  

   Reddy, Chandan K; Shojaee, Parshin (April 2025, Proceedings of the AAAI Conference on Artificial Intelligence)

   Scientific discovery is a complex cognitive process that has driven human knowledge and technological progress for centuries. While artificial intelligence (AI) has made significant advances in automating aspects of scientific reasoning, simulation, and experimentation, we still lack integrated AI systems capable of performing autonomous long-term scientific research and discovery. This paper examines the current state of AI for scientific discovery, highlighting recent progress in large language models and other AI techniques applied to scientific tasks. We then outline key challenges and promising research directions toward developing more comprehensive AI systems for scientific discovery, including the need for science-focused AI agents, improved benchmarks and evaluation metrics, multimodal scientific representations, and unified frameworks combining reasoning, theorem proving, and data-driven modeling. Addressing these challenges could lead to transformative AI tools to accelerate progress across disciplines towards scientific discovery. 

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3. Artificial Intelligence and Machine Learning for Sustainable Molecular-to-Systems Engineering

   https://doi.org/10.69997/sct.114705  

   Dowling, Alexander W (July 2024, PSE Press)

   Sustainability encompasses many wicked problems involving complex interdependencies across social, natural, and engineered systems. We argue holistic multiscale modeling and decision-support frameworks are needed to address multifaceted interdisciplinary aspects of these wicked problems. This review highlights three emerging research areas for artificial intelligence (AI) and machine learning (ML) in molecular-to-systems engineering for sustainability: (1) molecular discovery and materials design, (2) automation and self-driving laboratories, (3) process and systems-of-systems optimization. Recent advances in AI and ML are highlighted in four contemporary application areas in chemical engineering design: (1) equitable energy systems, (2) decarbonizing the power sector, (3) circular economies for critical materials, and (4) next-generation heating and cooling. These examples illustrate how AI and ML enable more sophisticated interdisciplinary multiscale models, faster optimization algorithms, more accurate uncertainty quantification, smarter and faster data collection, and incorporation of diverse stakeholders into decision-making processes, improving the robustness of engineering and policy designs while focusing on the multifaceted goals and constraints in wicked problems. 

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4. A Review of Machine Learning for Convective Weather

   https://doi.org/10.1175/AIES-D-22-0077.1  

   McGovern, Amy; Chase, Randy J.; Flora, Montgomery; Gagne, David J.; Lagerquist, Ryan; Potvin, Corey K.; Snook, Nathan; Loken, Eric (July 2023, Artificial Intelligence for the Earth Systems)

   Abstract We present an overview of recent work on using artificial intelligence (AI)/machine learning (ML) techniques for forecasting convective weather and its associated hazards, including tornadoes, hail, wind, and lightning. These high-impact phenomena globally cause both massive property damage and loss of life, yet they are very challenging to forecast. Given the recent explosion in developing ML techniques across the weather spectrum and the fact that the skillful prediction of convective weather has immediate societal benefits, we present a thorough review of the current state of the art in AI and ML techniques for convective hazards. Our review includes both traditional approaches, including support vector machines and decision trees, as well as deep learning approaches. We highlight the challenges in developing ML approaches to forecast these phenomena across a variety of spatial and temporal scales. We end with a discussion of promising areas of future work for ML for convective weather, including a discussion of the need to create trustworthy AI forecasts that can be used for forecasters in real time and the need for active cross-sector collaboration on testbeds to validate ML methods in operational situations. Significance StatementWe provide an overview of recent machine learning research in predicting hazards from thunderstorms, specifically looking at lightning, wind, hail, and tornadoes. These hazards kill people worldwide and also destroy property and livestock. Improving the prediction of these events in both the local space as well as globally can save lives and property. By providing this review, we aim to spur additional research into developing machine learning approaches for convective hazard prediction. 

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5. Infusing theory into deep learning for interpretable reactivity prediction

   https://doi.org/10.1038/s41467-021-25639-8  

   Wang, Shih-Han; Pillai, Hemanth Somarajan; Wang, Siwen; Achenie, Luke E. K.; Xin, Hongliang (September 2021, Nature Communications)

   Abstract Despite recent advances of data acquisition and algorithms development, machine learning (ML) faces tremendous challenges to being adopted in practical catalyst design, largely due to its limited generalizability and poor explainability. Herein, we develop a theory-infused neural network (TinNet) approach that integrates deep learning algorithms with the well-establishedd-band theory of chemisorption for reactivity prediction of transition-metal surfaces. With simple adsorbates (e.g., *OH, *O, and *N) at active site ensembles as representative descriptor species, we demonstrate that the TinNet is on par with purely data-driven ML methods in prediction performance while being inherently interpretable. Incorporation of scientific knowledge of physical interactions into learning from data sheds further light on the nature of chemical bonding and opens up new avenues for ML discovery of novel motifs with desired catalytic properties. 

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