Jiao, Rui

14 publications

ICLR 2026 DrugTrail: Interpretable Drug Discovery via Structured Reasoning and Druggability‑Tailored Preference Optimization Yurou Liu, Mingyang Li, Xinyuan Zhu, Rui Jiao, Yiming Dong, Xinyu Tang, Yang Liu, Jieping Ye, Bing Su, Zheng Wang

ICLR 2025 DenoiseVAE: Learning Molecule-Adaptive Noise Distributions for Denoising-Based 3D Molecular Pre-Training Yurou Liu, Jiahao Chen, Rui Jiao, Jiangmeng Li, Wenbing Huang, Bing Su

NeurIPS 2025 Learning 3D Anisotropic Noise Distributions Improves Molecular Force Fields Xixian Liu, Rui Jiao, Zhiyuan Liu, Yurou Liu, Yang Liu, Ziheng Lu, Wenbing Huang, Yang Zhang, Yixin Cao

NeurIPS 2025 MOF-BFN: Metal-Organic Frameworks Structure Prediction via Bayesian Flow Networks Rui Jiao, Hanlin Wu, Wenbing Huang, Yuxuan Song, Yawen Ouyang, Yu Rong, Tingyang Xu, Pengju Wang, Hao Zhou, Wei-Ying Ma, Jingjing Liu, Yang Liu

ICML 2025 UniMoMo: Unified Generative Modeling of 3D Molecules for De Novo Binder Design Xiangzhe Kong, Zishen Zhang, Ziting Zhang, Rui Jiao, Jianzhu Ma, Wenbing Huang, Kai Liu, Yang Liu

ICML 2025 Zero-Shot Cyclic Peptide Design via Composable Geometric Constraints Dapeng Jiang, Xiangzhe Kong, Jiaqi Han, Mingyu Li, Rui Jiao, Wenbing Huang, Stefano Ermon, Jianzhu Ma, Yang Liu

NeurIPS 2024 3D Structure Prediction of Atomic Systems with Flow-Based Direct Preference Optimization Rui Jiao, Xiangzhe Kong, Wenbing Huang, Yang Liu

ICML 2024 Equivariant Diffusion for Crystal Structure Prediction Peijia Lin, Pin Chen, Rui Jiao, Qing Mo, Cen Jianhuan, Wenbing Huang, Yang Liu, Dan Huang, Yutong Lu

ICLRW 2024 Equivariant Pretrained Transformer for Unified Geometric Learning on Multi-Domain 3D Molecules Rui Jiao, Xiangzhe Kong, Ziyang Yu, Wenbing Huang, Yang Liu

NeurIPS 2024 Learning Superconductivity from Ordered and Disordered Material Structures Pin Chen, Luoxuan Peng, Rui Jiao, Qing Mo, Zhen Wang, Wenbing Huang, Yang Liu, Yutong Lu

ICLR 2024 Space Group Constrained Crystal Generation Rui Jiao, Wenbing Huang, Yu Liu, Deli Zhao, Yang Liu

NeurIPS 2023 Crystal Structure Prediction by Joint Equivariant Diffusion Rui Jiao, Wenbing Huang, Peijia Lin, Jiaqi Han, Pin Chen, Yutong Lu, Yang Liu

ICLRW 2023 Crystal Structure Prediction by Joint Equivariant Diffusion on Lattices and Fractional Coordinates Rui Jiao, Wenbing Huang, Peijia Lin, Jiaqi Han, Pin Chen, Yutong Lu, Yang Liu

AAAI 2023 Energy-Motivated Equivariant Pretraining for 3D Molecular Graphs Rui Jiao, Jiaqi Han, Wenbing Huang, Yu Rong, Yang Liu