Use Machine Learning to Reveal Clearer Trends in the Data
Event Description
Abstract: Spectroscopy and imaging are two primary tools for probing material structures. However, the discovery of trends that guide the design of improved materials is often hindered by intertwined physical interactions or significant experimental noise. In this talk, I will present machine learning approaches that address both challenges. The first part focuses on the interpretation of X-ray absorption spectroscopy (XAS). We developed a controlled projection algorithm, RankAAE, which disentangles coupled structural descriptors in complex datasets and reveals analysis rules for inferring new structural information visually from spectra. The second part targets transmission electron microscopy (TEM) imaging of material structures. We developed a machine learning model capable of denoising extremely noisy images, while demonstrating strong out-of-distribution generalization. I will describe the construction of these models and demonstrate their effectiveness through representative scientific case studies.
Bio: Dr. Xiaohui Qu is a Staff Scientist in the Theory and Computation Group at the Center for Functional Nanomaterials (CFN), Brookhaven National Laboratory. His research focuses on developing interpretable machine learning and data analytics methods for materials science, with an emphasis on extracting structural insights from X-ray absorption spectroscopy and transmission electron microscopy. Dr. Qu earned his B.S. in Environmental Engineering and Ph.D. in Environmental Science from Shandong University, China, followed by postdoctoral research in Physics at Nanyang Technological University, Singapore, in Chemistry at Universidade Nova de Lisboa, Portugal, and in Materials at Lawrence Berkeley National Laboratory.
Location: IACS Seminar Room
Event Details & Calendar Link (includes zoom info): https://calendar.stonybrook.
