Yihan Zhu
150K Fitzpatrick
South Bend, IN 46637
I’m a third-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
| Oct 07, 2026 | A Review on Foundation Models for Polymer Informatics has been accepted for publication in MRS Bulletin 😎! |
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| Sep 29, 2026 | Our work Graph Forward Distribution Matching for Molecular Inverse Design is on Arxiv 🤩! |
| Sep 24, 2026 | One first-author paper Controllable Molecular Generative Foundation Models is accepted to NeurIPS 2026! ✨ |
| 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  ! |
| Jun 06, 2025 | torch-molecule released! pip install torch-molecule to start developing your own models. |
selected publications
- Preprint
Graph Forward Distribution Matching for Molecular Inverse Design2026 - NeurIPS 2026
Controllable Molecular Generative Foundation ModelsarXiv preprint arXiv:2605.15354, 2026 - NeurIPS 2025
Learning Repetition-Invariant Representations for Polymer InformaticsarXiv preprint arXiv:2505.10726, 2025