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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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This content will become publicly available on April 11, 2026
Towards Scientific Discovery with Generative AI: Progress, Opportunities, and Challenges
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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- Award ID(s):
- 2416728
- PAR ID:
- 10621219
- Publisher / Repository:
- AAAI
- Date Published:
- Journal Name:
- Proceedings of the AAAI Conference on Artificial Intelligence
- Volume:
- 39
- Issue:
- 27
- ISSN:
- 2159-5399
- Page Range / eLocation ID:
- 28601 to 28609
- Format(s):
- Medium: X
- Sponsoring Org:
- National Science Foundation
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