publications

2026

  1. Preprint
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    Graph Forward Distribution Matching for Molecular Inverse Design
    Yihan Zhu, Yuhan Liu, Brett Savoie, and 2 more authors
    2026
  2. NeurIPS 2026
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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
  3. Chemical Reviews
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    Organic Chemistry as a Catalyst for AI Innovation: Challenges, Methods, and Emerging Paradigms
    Nitesh V. Chawla, Yihan Zhu, Gisela A. González-Montiel, and 19 more authors
    Chemical Reviews, Jun 2026
    DOI

2025

  1. 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, Jun 2025
  2. Preprint
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    MolTextNet: A Two-Million Molecule-Text Dataset for Multimodal Molecular Learning
    Yihan Zhu, Gang Liu, Eric Inae, and 1 more author
    arXiv preprint arXiv:2506.00009, Jun 2025
  3. ICLR 2026
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    Graph Diffusion Transformers are In-Context Molecular Designers
    Gang Liu, Jie Chen, Yihan Zhu, and 4 more authors
    arXiv preprint arXiv:2510.08744, Jun 2025
  4. Preprint
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    Scientific Algorithm Discovery by Augmenting AlphaEvolve with Deep Research
    Gang Liu, Yihan Zhu, Jie Chen, and 1 more author
    arXiv preprint arXiv:2510.06056, Jun 2025
  5. ACS
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    Modeling Polymers with Neural Networks
    Eric Inae, Yuhan Liu, Yihan Zhu, and 5 more authors
    Jun 2025
    DOI