Learning Substructure Invariance for Out-of-Distribution Molecular Representations. - Nianzu Yang; Kaipeng Zeng; Qitian Wu; Xiaosong Jia; Junchi Yan (NeurIPS, 2022)

MoleRec: Combinatorial Drug Recommendation with Substructure-Aware Molecular Representation Learning. - Nianzu Yang; Kaipeng Zeng; Qitian Wu; Junchi Yan (WWW, 2023)

Advective Diffusion Transformers for Topological Generalization in Graph Learning. - Qitian Wu; Chenxiao Yang; Kaipeng Zeng; Fan Nie; Michael M. Bronstein; Junchi Yan (CoRR, 2023)

MorphGrower: A Synchronized Layer-by-layer Growing Approach for Plausible Neuronal Morphology Generation. - Nianzu Yang; Kaipeng Zeng; Haotian Lu 009; Yexin Wu; Zexin Yuan; Danni Chen; Shengdian Jiang; Jiaxiang Wu 001; Yimin Wang; Junchi Yan (ICML, 2024)

Text-Augmented Multimodal LLMs for Chemical Reaction Condition Recommendation. - Yu Zhang; Ruijie Yu; Kaipeng Zeng; Ding Li; Feng Zhu 006; Xiaokang Yang 001; Yaohui Jin; Yanyan Xu 002 (CoRR, 2024)

Learning Chemical Reaction Representation with Reactant-Product Alignment. - Kaipeng Zeng; Xianbin Liu; Yu Zhang; Xiaokang Yang 001; Yaohui Jin; Yanyan Xu 002 (CoRR, 2024)

Ualign: pushing the limit of template-free retrosynthesis prediction with unsupervised SMILES alignment. - Kaipeng Zeng; Bo Yang; Xin Zhao; Yu Zhang; Fan Nie; Xiaokang Yang 001; Yaohui Jin; Yanyan Xu 002 (J. Cheminformatics, 2024)

Optimal Flow Transport and its Entropic Regularization: a GPU-friendly Matrix Iterative Algorithm for Flow Balance Satisfaction. - Liangliang Shi; Yufeng Li; Kaipeng Zeng; Yihui Tu; Junchi Yan (ICLR, 2025)