| 2025 | ICLR | Group Ligands Docking to Protein Pockets. | Jiaqi Guan, Jiahan Li, Xiangxin Zhou, Xingang Peng, Sheng Wang, Yunan Luo, Jian Peng, Jianzhu Ma |
| 2025 | ICML | Geometric Representation Condition Improves Equivariant Molecule Generation. | Zian Li, Cai Zhou, Xiyuan Wang, Xingang Peng, Muhan Zhang |
| 2025 | RECOMB | Rag2Mol: Structure-Based Drug Design Based on Retrieval Augmented Generation. | Peidong Zhang, Xingang Peng, Rong Han, Ting Chen, Jianzhu Ma |
| 2023 | ICLR | 3D Equivariant Diffusion for Target-Aware Molecule Generation and Affinity Prediction. | Jiaqi Guan, Wesley Wei Qian, Xingang Peng, Yufeng Su, Jian Peng, Jianzhu Ma |
| 2023 | ICLR | Boosting the Cycle Counting Power of Graph Neural Networks with I$^2$-GNNs. | Yinan Huang, Xingang Peng, Jianzhu Ma, Muhan Zhang |
| 2023 | ICML | MolDiff: Addressing the Atom-Bond Inconsistency Problem in 3D Molecule Diffusion Generation. | Xingang Peng, Jiaqi Guan, Qiang Liu, Jianzhu Ma |
| 2022 | ICML | 3DLinker: An E(3) Equivariant Variational Autoencoder for Molecular Linker Design. | Yinan Huang, Xingang Peng, Jianzhu Ma, Muhan Zhang |
| 2022 | ICML | Pocket2Mol: Efficient Molecular Sampling Based on 3D Protein Pockets. | Xingang Peng, Shitong Luo, Jiaqi Guan, Qi Xie, Jian Peng, Jianzhu Ma |