Shuyi Jia

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Atlanta, GA

I am a PhD student in Computational Science and Engineering (CSE) at Georgia Tech advised by Prof. Victor Fung. I am passionate about machine learning and AI for Science, with my research focusing on deep generative models for accelerating materials discovery.

I earned my B.Eng in Computer Science with highest distinction from the Singapore University of Technology and Design (SUTD).

news

Apr 28, 2025 Paper on LLM-driven crystal structure generation accepted at AI4MAT ICLR 2025.
Apr 08, 2025 Preprint on electronic structure guided materials inverse design.
Aug 05, 2024 Review paper on GNNs accepted by Nature Reviews Electrical Engineering.

selected publications

  1. MLST
    Atomic structure generation from reconstructing structural fingerprints
    Victor Fung, Shuyi Jia, Jiaxin Zhang, and 3 more authors
    Machine Learning: Science and Technology, 2022
  2. arXiv
    LLMatDesign: Autonomous Materials Discovery with Large Language Models
    Shuyi Jia, Chao Zhang, and Victor Fung
    arXiv preprint arXiv:2406.13163, 2024
  3. arXiv
    Electronic Structure Guided Inverse Design Using Generative Models
    Shuyi Jia, Panchapakesan Ganesh, and Victor Fung
    arXiv preprint arXiv:2504.06249, 2025