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Complete publication list. * indicates equal contribution.

A Comprehensive Survey of Multimodal LLMs for Scientific Discovery

Liang Yan*, Xu Jian*, Jian Ma*, Yuhang Liu, Tian Bian, Qichao Wang, Abhishek Basu, Yu Rong, Tingyang Xu, Pengcheng Wu, Le Song, Imran Razzak, Junchi Yan, Zengfeng Huang, Yutong Xie

[Project Page] [Paper] [OpenReview] [Code]

Presented at NeurIPS 2025 VLM4RWD Workshop

In Submission

MGB: The Material Generation Benchmark

Liang Yan, Beom Seok Kang, Maurice D. Hanisch, Jian Ma, Anima Anandkumar

[Paper] [Code] [Poster]

Presented at NeurIPS 2025 AI4Mat Workshop

In Submission

Manifold-Constrained Nucleus-Level Denoising Diffusion Model for Structure-Based Drug Design

Shengchao Liu*, Liang Yan*, Weitao Du, Weiyang Liu, Zhuoxinran Li, Hongyu Guo, Christian Borgs, Jennifer Chayes, Anima Anandkumar

[Project Page] [Paper] [Arxiv] [OpenReview] [Code] [Slides]

Presented at ICML 2024 GRaM Workshop

Proceedings of the National Academy of Sciences 2025 (PNAS 2025) (Featured by Caltech News)

Geometric Imbalance in Semi-Supervised Node Classification

Liang Yan, Shengzhong Zhang, Bisheng Li, Menglin Yang, Chen Yang, Min Zhou, Weiyang Ding, Yutong Xie, Zengfeng Huang

[Project Page] [Paper] [Arxiv] [OpenReview] [Code] [Slides]

Presented at ICML 2025 DataWorld Workshop

NeurIPS 2025

An Adaptive Autoregressive Diffusion Approach to Design Active Humanized Antibody and Nanobody

Jian Ma, Fandi Wu, Tingyang Xu, Shaoyong Xu, Wei Liu, Liang Yan, Minghao Qu, Xiaoke Yang, Qifeng Bai, Junyu Xiao, Jianhua Yao

[Project Page] [Paper] [Arxiv] [OpenReview] [Code] [Slides]

Nature Machine Intelligence 2025

A Multi-Grained Symmetric Differential Equation Model for Learning Protein-Ligand Binding Dynamics

Shengchao Liu, Weitao Du, Hannan Xu, Yanjing Li, Zhuoxinran Li, Vignesh Bhethanabotla, Liang Yan, Christian Borgs, Anima Anandkumar, Hongyu Guo, Jennifer Chayes

[Project Page] [Paper] [Arxiv] [OpenReview] [Code] [Slides]

ICLR AI4DifferentialEquations Workshop 2024 Oral

Nature Communications 2025

NeuralCrystal: A Geometric Foundation Model for Crystalline Material Discovery

Shengchao Liu*, Liang (Divin) Yan*, Weitao Du, Zhuoxinran Li, Zhiling Zheng, Omar Yaghi, Christian Borgs, Hongyu Guo, Anima Anandkumar, Jennifer Chayes

[Project Page] [Paper] [Code]

NeurIPS 2024 AI4Mat Workshop

CrystalFlow: An Equivariant Flow Matching Framework for Learning Molecular Crystallization

Shengchao Liu, Liang (Divin) Yan, Hongyu Guo, Anima Anandkumar

[Project Page] [Paper] [Code]

ICML 2024 GRaM Workshop, ICML 2024 ML4LMS Workshop

Hierarchical Graph Latent Diffusion Model for Conditional Molecule Generation

Tian Bian, Yifan Niu, Heng Chang, Liang (Divin) Yan, Tingyang Xu, Yu Rong, Jia Li, Hong Cheng

[Project Page] [Paper] [OpenReview] [Code] [Slides]

CIKM 2024

Training Class-Imbalanced Diffusion Model Via Overlap Optimization

Liang (Divin) Yan, Lu Qi, Vincent Tao Hu, Ming-Hsuan Yang, Meng Tang