AI Innovation Institute

Abstract: Artificial Intelligence for Science (AI4Sci) has become a transformative approach in modeling and understanding complex physical systems, encompassing different scales such as atomistic systems and continuum systems. In atomistic systems, AI has shown potential in accelerating simulations, optimizing molecular dynamics, and predicting material and molecular properties through data-driven approaches, enhancing computational efficiency while preserving accuracy. For continuum systems, AI provides powerful tools for solving partial differential equations (PDEs) and learning physical patterns from data, capturing intricate dynamics that govern physical and engineering processes. This work explores AI methods--particularly equivariance for neural networks and neural operators--bridging atomistic and continuum representations. We analyze the implications of incorporating symmetries to improve model robustness and learning efficiency, providing a cohesive AI- driven framework for advancing scientific discovery. The findings aim to underscore the role of AI in enhancing accuracy, applicability, scalability, interopretability, and generalization across scales, from molecular simulations to physical modeling, opening pathways for next- generation applications in computational science. Biography: Wenhan Gao is a third-year Ph.D. student in Applied Mathematics at Stony Brook University, where he works under the supervision of Professor Yi Liu. Wenhan's research focuses on equivariant neural networks, graph neural networks, and AI for partial differential equations. Wenhan's work seeks to leverage the power of symmetries to aid AI models, particularly in fields such as computer vision (image and video generation), physical simulation (modeling climate change), and computational chemistry (drug discovery). He has published papers on the aforementioned topics in leading venues like NeurIPS, Transactions on Machine Learning Research (TMLR), and Journal of Computational Physics (JCP). He also has several preprints under review in leading venues like ICLR and CVPR. In addition to his research, Wenhan has served as a reviewer for top-tier conferences, including ICLR, NeurIPS, ICML, and KDD, and as a lecturer for undergraduate and graduate courses at Stony Brook University. Wenhan was awarded the NeurIPS Travel Award and Excellence in Teaching for Fall 2023.