McAfee Professor of Engineering at MIT
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How do materials fail, and how can we design stronger, tougher, and more resilient ones? Published in #PNAS, our physics-aware AI model integrates advanced reasoning, rational thinking, and strategic planning capabilities models with the ability to write and execute code, perform atomistic simulations to solicit new physics data from “first principles”, and conduct visual analysis of graphed results and molecular mechanisms. By employing a multiagent strategy, these capabilities are combined into an intelligent system designed to solve complex scientific analysis and design tasks, as applied here to alloy design and discovery. This is significant because our model overcomes the limitations of traditional data-driven approaches by integrating diverse AI capabilities—reasoning, simulations, and multimodal analysis—into a collaborative system, enabling autonomous, adaptive, and efficient solutions to complex, multiobjective materials design problems that were previously slow, expert-dependent, and domain-specific. Wonderful work by my postdoc Alireza Ghafarollahi! Background: The design of new alloys is a multiscale problem that requires a holistic approach that involves retrieving relevant knowledge, applying advanced computational methods, conducting experimental validations, and analyzing the results, a process that is typically slow and reserved for human experts. Machine learning can help accelerate this process, for instance, through the use of deep surrogate models that connect structural and chemical features to material properties, or vice versa. However, existing data-driven models often target specific material objectives, offering limited flexibility to integrate out-of-domain knowledge and cannot adapt to new, unforeseen challenges. Our model overcomes these limitations by leveraging the distinct capabilities of multiple AI agents that collaborate autonomously within a dynamic environment to solve complex materials design tasks. The proposed physics-aware generative AI platform, AtomAgents, synergizes the intelligence of LLMs and the dynamic collaboration among AI agents with expertise in various domains, incl. knowledge retrieval, multimodal data integration, physics-based simulations, and comprehensive results analysis across modalities. The concerted effort of the multiagent system allows for addressing complex materials design problems, as demonstrated by examples that include autonomously designing metallic alloys with enhanced properties compared to their pure counterparts. We demonstrate accurate prediction of key characteristics across alloys and highlight the crucial role of solid solution alloying to steer the development of alloys. Paper: https://lnkd.in/enusweMf Code: https://lnkd.in/eWv2eKwS MIT Schwarzman College of Computing MIT Civil and Environmental Engineering MIT Department of Mechanical Engineering (MechE) MIT Industrial Liaison Program MIT School of Engineering