Xiaoxiao (Lory) Wang (she/her)

College of Engineering

PhD in Chemical Engineering

Hometown: china

1. You recently received Conference Funding provided by the Office of the Provost and Graduate Student Assembly. Tell us about the conference you attended and the work you presented there.

   I attended NeurIPS in Vancouver, Canada, where I presented the research I conducted during my summer internship at Intel. My work focused on developing a computational dataset for perovskites with neutral defects and benchmarking the performance of machine learning interatomic potentials on this dataset. We also explored different fine-tuning strategies and analyzed their impact on model performance. This project contributes to improving the accuracy and transferability of ML-based potentials for defect-containing materials.

2. How did you develop an interest in this subject area? What inspired this research?

   During my undergrad, I pursued a minor in Computer Science and became curious about how computational techniques could intersect with chemical engineering. This led me to explore areas where the two fields converge, and I was particularly intrigued by how machine learning could accelerate materials discovery. That curiosity brought me to CMU, where I joined my former PhD advisor Zack Ulissi's group to work on computational catalysis. It was a perfect fit because I was also passionate about green energy and wanted to contribute to sustainable solutions through advanced modeling and AI-driven approaches.

3. What are your academic and/or professional goals? 

   My goal is to apply machine learning to accelerate materials discovery, particularly for sustainable applications. I’m excited about working in an interdisciplinary environment where I can bridge computational modeling and real-world experimentation to develop new materials more efficiently. In the long term, I want to contribute to building robust AI-driven workflows that can make materials development faster, more scalable, and environmentally conscious.

4. How do you spend your time beyond academic work?

   I love spending time with my cat and my dog. I enjoy baking and skiing in the winter.