AI Innovation Institute

Abstract: Graphs are a universal language of science. Molecules, materials, quantum systems, and knowledge bases can all be naturally represented as graphs. This talk explores how graph-based artificial intelligence is emerging as a powerful engine for scientific discovery. Using molecular design as a guiding example, we examine how modern graph AI enables machines not only to analyze complex scientific structures but also to generate new ones. We will discuss graph neural networks for learning predictive models of molecular properties, graph generative models for constructing novel chemical structures, and emerging multimodal graph-language models that support inverse design and synthesis planning. Together, these advances make graph AI more scalable, interpretable, and data-efficient--key capabilities for real-world scientific discovery. As artificial intelligence enters the era of foundation models, the next frontier lies in multimodal reasoning. Scientific knowledge is not purely textual; it is expressed through structures, code, and experimental data. By integrating graph representations with large language models, we move toward AI systems that can reason across multiple modalities and engage with scientific knowledge in its native forms. Looking ahead, we envision AI systems that behave less like tools and more like collaborators in the scientific process--generating hypotheses, designing candidate structures, planning experiments, interpreting results, and iteratively refining ideas through cycles of success and failure. In this vision, multimodal and agentic AI will enable scientists to explore vast and previously inaccessible design spaces, accelerating breakthroughs across domains ranging from drug discovery and materials innovation to software systems and quantum technologies.

Bio: Jie Chen is an interdisciplinary researcher working at the intersection of computing and mathematics, with a current focus on foundation models and AI agents for scientific discovery. His research integrates machine learning, statistics, scientific computing, and numerical linear algebra, with contributions spanning graph neural networks, multimodal graph LLMs, graph structure learning, scalable Gaussian processes, graph coarsening, and matrix functions. He is widely recognized for transformative contributions to graph-based deep learning and large-scale statistical modeling, and for bridging theory with real-world scientific and engineering applications. Dr. Chen has led externally funded, multi-institutional research programs supported by Shell, Evonik, and the U.S. Department of Energy, with applications in materials discovery, financial forensics, and power system resilience. He previously served as a Senior Research Scientist and Manager at IBM Research and the MIT-IBM Watson AI Lab, and as a Postdoctoral Fellow at Argonne National Laboratory. He has published extensively in top-tier AI, statistics, and applied mathematics venues, and his work has been recognized by multiple IBM Outstanding Technical Achievement Awards and the SIAM Student Paper Prize. He earned his Ph.D. in Computer Science from the University of Minnesota and his B.S. in Mathematics with honors from Zhejiang University.

Location: NCS 120