Shuya Yamazaki

PhD student at NTU

shuya_yamazaki.jpg

NTU MSE, 50 Nanyang Ave

Block N4.1, Singapore

Shuya Yamazaki is a second-year PhD student at MSE at NTU, working in the Materials by Design Lab led by Prof. Kedar Hippalgaonkar. His research lies at the intersection of machine learning, materials science, and agentic systems, with the aim of accelerating the discovery of solid-state inorganic materials. More broadly, his work contributes to the growing field of AI for Science.

Prior to his PhD, he conducted research at the NUS Institute for Functional Intelligent Materials (I-FIM) under Prof. Sir Kostya S. Novoselov & Prof. Andrey Ustyuzhanin as well as at the Institute of Materials Research and Engineering (IMRE), A*STAR. He graduated early with a B.Eng. (Hons) in Materials Engineering with a specialization in Materials and AI at NTU, where he was awarded the Best Thesis Award for his undergraduate research.

Outside of his work, he is a former All-Japan National Karate Champion and Junior Olympic swimmer, and he maintains his passion through Muay Thai today.

selected publications

  1. Navigating Order-(Dis)Order Family Trees via Group-Subgroup Transitions
    S. Yamazaki, Y. Huang, M.H. Petersen, W. Nong, K. Hippalgaonkar
    ICML 2026 AI for Science
  2. CSX Agentic Framework for Synthesis-Oriented Generative Materials Discovery
    S. Yamazaki, Z. Ren, M.H. Petersen, H. Dai, K. Hippalgaonkar
    AI4X-AC 2026
  3. Multi‑property directed generative design of inorganic materials through Wyckoff‑augmented transfer learning
    S. Yamazaki*, W. Nong*, R. Zhu*, KS. Novoselov, and 2 more authors
    AI4X 2025
  4. WyckoffTransformer: Generation of Symmetric Crystals
    N. Kazeev, R. Zhu, I. Romanov, A. Ustyuzhanin, S. Yamazaki, W. Nong, K. Hippalgaonkar
    NeurIPS 2024 AI4Mat, ICML 2025
  5. WyCryst: Wyckoff Inorganic Crystal Generator Framework
    R. Zhu, W. Nong, S. Yamazaki, and K. Hippalgaonkar
    Matter 7, 1–20, 2024

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