Machine learning for materials design

Masahiro Negishi

I am a first-year Ph.D. student in the Materials Design Group at Imperial College London, supervised by Professor Aron Walsh. My research interests lie in developing and applying modern machine learning techniques, such as generative models and reinforcement learning, to the inverse design of materials at the atomic level and to uncovering the scientific principles underlying their behavior.

Masahiro Negishi

Email

m.negishi25[at]imperial.ac.uk

Journey

2025.10 - present

Ph.D. Student, Imperial College London

London, United Kingdom

Researching evaluation metrics and new algorithms for generative modeling of inorganic crystals.

Paper

  • Continuous SUN (Stable, Unique, and Novel) Metric for Generative Modeling of Inorganic Crystals (IOP-MLST)

Advisor: Aron Walsh

2024.02-2024.07

Visiting Researcher, Vienna University of Technology

Vienna, Austria

Developed an algorithm for interpreting the behavior of graph neural networks.

Paper

  • WILTing Trees: Interpreting the Distance Between MPNN Embeddings (ICML 2025)

Advisor: Thomas Gartner

2023.11 - 2024.08

Research Intern, OMRON SINIC X Corporation

Tokyo, Japan

Developed a state-of-the-art coefficient-estimation algorithm for symbolic regression for scientific discovery.

Paper

  • Two-Stage Coefficient Estimation in Symbolic Regression for Scientific Discovery (ML&PS workshop - NeurIPS 2024)

Advisor: Yoshitaka Ushiku and Ryo Igarashi

2023.04 - 2025.03

M.Sc. in Computer Science, The University of Tokyo

Tokyo, Japan

Studied advanced machine learning while conducting research on weakly supervised disentanglement.

Thesis

  • Weakly Supervised Disentanglement from Distance-based Supervision

Advisor: Masashi Sugiyama

2022.10 - 2023.08

Research Intern, Matsuo Institute, Inc

Tokyo, Japan

Scaled up generative models for autonomous driving and robotics.

Papers

  • Scaling Laws of Dataset Size for VideoGPT (JSAI 2023)
  • Construction and Validation of Action-Conditioned VideoGPT (JSAI 2023)
  • Scaling Laws of Model Size for World Models (JSAI 2023)

Advisor: Yutaka Matsuo

2019.04 - 2023.03

B.Sc. in Information Science, The University of Tokyo

Tokyo, Japan

Studied the foundations of computer science while conducting research on weakly supervised classification.

Thesis

  • Pairwise-constraint classification in weakly supervised machine learning: risk-consistent and classifier-consistent approaches

Advisor: Masashi Sugiyama

Selected Work

IOP-MLST 2026

Continuous SUN (Stable, Unique, and Novel) Metric for Generative Modeling of Inorganic Crystals

Masahiro Negishi, Hyunsoo Park, Kinga O. Mastej, Aron Walsh

IOPscience Machine Learning: Science and Technology

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ICML 2025

WILTing Trees: Interpreting the Distance Between MPNN Embeddings

Masahiro Negishi, Thomas Gartner, Pascal Welke

ICML 2025

WILTing Trees: Interpreting the Distance Between MPNN Embeddings
NeurIPS 2024

Two-Stage Coefficient Estimation in Symbolic Regression for Scientific Discovery

Masahiro Negishi, Ryo Igarashi, Yoshitaka Ushiku, Yoshitomo Matsubara, Naoya Chiba

Machine Learning and the Physical Sciences Workshop - NeurIPS 2024

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Awards & Scholarships

President's PhD Scholarship

Full funding of tuition fees, stipend, and research consumables support.

Funai Overseas Scholarship

Support for postgraduate study abroad, including living allowance and medical coverage.

Scholarship for exchange programs

Stipend and airfare support for research exchange study.

School of Science Encouragement Award

Ranked first in the Department of Information Science based on thesis and coursework evaluation.

Activities

Fundraising & Alumni Relations Team

Supporting Japanese students who want to study abroad through Japan's largest study-abroad community.