Hi! I am a second-year(2022-now) Ph.D student in Computer Science and Engineering at the University of Notre Dame, advised by Professor.Xiangliang Zhang. I am also glad to be a member of NSF Center for Computer Assisted Synthesis (C-CAS).

I am deeply interested in exploring the realm of AI for science, with a concentrated focus on large language models (LLMs) and graph machine learning. My work is particularly dedicated to the development and design of innovative machine learning methodologies, including graph learning and LLMs, aiming to address and resolve tangible scientific issues. Examples of these real-world problems encompass predicting chemical reactions and forecasting yields, among others.

News

• [2023.12] One paper “Uncertainty-aware Yield Prediction with Multimodal Molecular Features” is accepted by AAAI 2024.
• [2023.09] One paper “What can Large Language Models do in chemistry? A comprehensive benchmark on eight tasks” is accepted by Neurips 2023.
• [2023.04] One paper “Graph-based molecular representation learning” is accepted by IJCAI 2023

Contact

• [Email]: kguo2 [at] nd [dot] edu
• [Office]: 244 Fitzpatrick Hall of Engineering
• [Location]: University of Notre Dame, Notre Dame, IN 46565