Tong Xie (52min)

UNSW SPREE

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Abstract

The traditional path of material discovery — guided by intuition, trial-and-error, and incremental progress — is increasingly inadequate in the face of the urgent demands posed by next-generation renewable technologies. In this seminar, I will present a new paradigm, “From Token to Discovery,” that reconceptualizes materials research as a language problem: by teaching large language models to encode and reason over the symbolic, structural, and procedural knowledge of chemistry, we can translate multimodal data into actionable scientific insight. This approach unifies generative AI, computational simulation, autonomous experimentation, and closed-loop optimization into a single pipeline, enabling predictive materials design, synthesis route generation, and iterative validation at unprecedented speed. The result is a fundamental shift from observational science to generative science — one where materials are not merely discovered but invented by design.

Brief Bio

Tong Xie gained his PhD from the School of Photovoltaic and Renewable Energy Engineering (SPREE), UNSW Sydney, acclaimed as one of Australia’s National Computational Infrastructure’s Top 10 HPC AI-Talents. As the CEO of GreenDynamics and the Group Lead of UNSW AI4Science, he is pioneering the use of Generative AI to accelerate the discovery and development of sustainable materials globally . His expertise extends to Natural Language Processing and Material Science. He also founded the DARWIN natural science language model, demonstrating his innovative approach to advancing AI in material science.