Yihan Zhu

Quoniam apud te fons vitae in lumine tuo videbimus lumen;

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150K Fitzpatrick

South Bend, IN 46637

I’m a second-year PhD student from CSE, University of Notre Dame. I am very fortunate to be advised by Prof. Meng Jiang and working in DM2: Data Mining towards Decision Making lab.

I received my Bachelor’s degree in Electrical Engineering from Southeast University, China, in 2021. I was selected as the MS Honors Students at Columbia University in Spring 2022 and graduated with the Master of Science Award of Excellence in 2023.

My research focuses on foundation models and generative modeling for AI for Science, with the long-term goal of building scientific world models that can simulate, explain, and reason about complex chemical systems.

news

Jun 17, 2026 Organic Chemistry as a Catalyst for AI Innovation: Challenges, Methods, and Emerging Paradigms is published on Chemical Reviews. 📖
Jun 16, 2026 Excited to receive Notre Dame Scientific Artificial Intelligence (SAI) Initiative Grad Fellowship! 🙌
May 14, 2026 Controllable Molecular Generative Foundation Models is released on ArXiv!
Jan 26, 2026 The paper Graph Diffusion Transformers are In-Context Molecular Designers is accepted to ICLR!
Oct 11, 2025 I am excited to receive the NeurIPS 25 travel award. See you in UCSD!
Sep 18, 2025 The paper Learning Repetition-Invariant Representations for Polymer Informatics is accepted to NeurIPS! ✨
Jul 21, 2025 Our book 📘 Modeling Polymers with Neural Networks for polymer scientists interested in applying machine learning and neural networks is published by the American Chemical Society!
Jun 16, 2025 The Open Polymer Challenge: Leveraging Machine Learning for Polymer Informatics was accepted to NeurIPS 2025 Competition Track and is now LAUNCHed on Kaggle :fire:!
Jun 06, 2025 torch-molecule released! pip install torch-molecule to start developing your own models.

selected publications

  1. Preprint
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    Controllable Molecular Generative Foundation Models
    Yihan Zhu, Yuhan Liu, Weijiang Li, and 2 more authors
    arXiv preprint arXiv:2605.15354, 2026
  2. NeurIPS 2025
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    Learning Repetition-Invariant Representations for Polymer Informatics
    Yihan Zhu, Gang Liu, Eric Inae, and 2 more authors
    arXiv preprint arXiv:2505.10726, 2025