Paper on LLM-driven crystal structure generation accepted at AI4MAT ICLR 2025.
Preprint on electronic structure guided materials inverse design.
Review paper on GNNs accepted by Nature Reviews Electrical Engineering.
Published paper 'Atomic structure generation from reconstructing structural fingerprints' with co-authors including Victor Fung, Jiaxin Zhang, etc., in Machine Learning: Science and Technology, 2022.
Preprint 'LLMatDesign: Autonomous Materials Discovery with Large Language Models' with co-authors Chao Zhang and Victor Fung, arXiv preprint arXiv:2406.13163, 2024.
Preprint 'Electronic Structure Guided Inverse Design Using Generative Models' with co-authors Panchapakesan Ganesh and Victor Fung, arXiv preprint arXiv:2504.06249, 2025.
Research Experience
Currently a PhD student at Georgia Tech, focusing on the application of deep generative models in materials discovery.
Education
Bachelor's Degree: Computer Science with highest distinction from Singapore University of Technology and Design (SUTD); PhD Student: Computational Science and Engineering at Georgia Tech, advised by Prof. Victor Fung.
Background
Research Interests: Machine Learning, AI for Science; Field: Computational Science and Engineering; Summary: Passionate about deep generative models for accelerating materials discovery.
Miscellany
You can reach me via email: shuyijia[at]gatech.edu. The website is powered by Jekyll with the al-folio theme, hosted by GitHub Pages.