Minkai Xu

Most-cited papers

GeoDiff: a Geometric Diffusion Model for Molecular Conformation Generation
Minkai Xu, Lan-Tao Yu, Yang Song, Chence Shi +2 more
2022International Conference on Learning Representations783 citations Open access
Semantic Scholar
GraphAF: a Flow-based Autoregressive Model for Molecular Graph Generation
Chence Shi, Minkai Xu, Zhaocheng Zhu, Wei-Nan Zhang +2 more
2020International Conference on Learning Representations588 citations
Semantic Scholar
Geometric Latent Diffusion Models for 3D Molecule Generation
Minkai Xu, Alexander Powers, R. Dror, Stefano Ermon +1 more
2023International Conference on Machine Learning308 citations Open access
Semantic Scholar
Mastering Text-to-Image Diffusion: Recaptioning, Planning, and Generating with Multimodal LLMs
Ling Yang, Zhao-Chen Yu, Chenlin Meng, Minkai Xu +2 more
2024International Conference on Machine Learning279 citations
Semantic Scholar
Learning Gradient Fields for Molecular Conformation Generation
Chence Shi, Shitong Luo, Minkai Xu, Jian Tang
2021International Conference on Machine Learning268 citations
Semantic Scholar
A Graph to Graphs Framework for Retrosynthesis Prediction
Chence Shi, Minkai Xu, Hongyu Guo, Ming Zhang +1 more
2020International Conference on Machine Learning193 citations
Semantic Scholar
Artificial Intelligence for Science in Quantum, Atomistic, and Continuum Systems
Xuan Zhang, Limei Wang, Jacob Helwig, Youzhi Luo +59 more
2023Found. Trends Mach. Learn.192 citations Open access
Semantic Scholar
Buffer of Thoughts: Thought-Augmented Reasoning with Large Language Models
Ling Yang, Zhao-Chen Yu, Tianjun Zhang, Shiyi Cao +4 more
2024Neural Information Processing Systems151 citations
Semantic Scholar
Learning Neural Generative Dynamics for Molecular Conformation Generation
Minkai Xu, Shitong Luo, Y. Bengio, Jian Peng +1 more
2021International Conference on Learning Representations142 citations
Semantic Scholar
TFG: Unified Training-Free Guidance for Diffusion Models
Hao-Tian Ye, Haowei Lin, Jiaqi Han, Minkai Xu +5 more
2024Neural Information Processing Systems125 citations
Semantic Scholar
Predicting Molecular Conformation via Dynamic Graph Score Matching
Shitong Luo, Chence Shi, Minkai Xu, Jian Tang
2021Neural Information Processing Systems123 citations
Semantic Scholar
When Do Graph Neural Networks Help with Node Classification: Investigating the Homophily Principle on Node Distinguishability
Si-Tao Luan, Chenqing Hua, Minkai Xu, Qincheng Lu +5 more
2023Neural Information Processing Systems122 citations Open access
Semantic Scholar
MADiff: Offline Multi-agent Learning with Diffusion Models
Zhengbang Zhu, Ming-Huan Liu, Liyuan Mao, Bingyi Kang +4 more
2023Neural Information Processing Systems119 citations Open access
Semantic Scholar
Consistency Flow Matching: Defining Straight Flows with Velocity Consistency
Ling Yang, Zi-Xiang Zhang, Zhilong Zhang, Xing-Chao Liu +5 more
2024arXiv.org118 citations
Semantic Scholar
Energy-Based Diffusion Language Models for Text Generation
Minkai Xu, Tomas Geffner, Karsten Kreis, Weili Nie +4 more
2024International Conference on Learning Representations112 citations
Semantic Scholar
TabDiff: a Mixed-type Diffusion Model for Tabular Data Generation
Juntong Shi, Minkai Xu, Harper Hua, Heng-Rui Zhang +2 more
2024International Conference on Learning Representations104 citations
Semantic Scholar
An End-to-End Framework for Molecular Conformation Generation via Bilevel Programming
Minkai Xu, Wujie Wang, Shitong Luo, Chence Shi +3 more
2021International Conference on Machine Learning96 citations
Semantic Scholar
An all-atom protein generative model
Alexander E. Chu, Lucy Cheng, Gina El Nesr, Minkai Xu +1 more
2023bioRxiv82 citations Open access
Semantic Scholar
Axial Coordination Tuning Fe Single-atom Catalysts for Boosting H2O2 Activation
Haoyang Fu, Jiaqi Wei, Guoliang Chen, Minkai Xu +10 more
2022Applied Catalysis B: Environmental81 citations
Semantic Scholar
Equivariant Flow Matching with Hybrid Probability Transport
Yuxuan Song, Jingjing Gong, Minkai Xu, Ziyao Cao +4 more
2023Neural Information Processing Systems73 citations
Semantic Scholar
MUDiff: Unified Diffusion for Complete Molecule Generation
Chenqing Hua, Si-Tao Luan, Minkai Xu, Rex Ying +3 more
2023LOG IN66 citations Open access
Semantic Scholar
Equivariant Flow Matching with Hybrid Probability Transport for 3D Molecule Generation
Ziyao Cao, Stefano Ermon, Jingjing Gong, Yan-Yan Lan +4 more
2023Advances in Neural Information Processing Systems 3663 citations
Semantic Scholar
VQGraph: Rethinking Graph Representation Space for Bridging GNNs and MLPs
Ling Yang, Ye Tian, Minkai Xu, Zhongyi Liu +6 more
2023International Conference on Learning Representations61 citations
Semantic Scholar
Equivariant Graph Neural Operator for Modeling 3D Dynamics
Minkai Xu, Jiaqi Han, Aaron Lou, Jean Kossaifi +5 more
2024International Conference on Machine Learning57 citations
Semantic Scholar
Energy-Based Imitation Learning
Ming-Huan Liu, Tairan He, Minkai Xu, Wei-Nan Zhang
2020Adaptive Agents and Multi-Agent Systems55 citations
Semantic Scholar
The Heterophilic Graph Learning Handbook: Benchmarks, Models, Theoretical Analysis, Applications and Challenges
Si-Tao Luan, Chenqing Hua, Qincheng Lu, Liheng Ma +10 more
2024arXiv.org52 citations
Semantic Scholar
Generative Coarse-Graining of Molecular Conformations
Wujie Wang, Minkai Xu, Chen Cai, Benjamin Kurt Miller +4 more
2022International Conference on Machine Learning52 citations
Semantic Scholar
SuperCorrect: Advancing Small LLM Reasoning with Thought Template Distillation and Self-Correction
Ling Yang, Zhao-Chen Yu, Tianjun Zhang, Minkai Xu +3 more
2024International Conference on Learning Representations48 citations
Semantic Scholar
Coarse-to-Fine: a Hierarchical Diffusion Model for Molecule Generation in 3D
Bo Qiang, Yuxuan Song, Minkai Xu, Jingjing Gong +4 more
2023International Conference on Machine Learning43 citations Open access
Semantic Scholar
Principled RL for Diffusion LLMs Emerges from a Sequence-Level Perspective
Jingyang Ou, Jiaqi Han, Minkai Xu, Shaoxuan Xu +4 more
2025arXiv.org37 citations
Semantic Scholar
An all-atom protein generative model
Alexander E. Chu, Jinho Kim, Lucy Cheng, Gina El Nesr +3 more
2024Proceedings of the National Academy of Sciences of the United States of America37 citations Open access
Semantic Scholar
Crystal Structure Determination from Powder Diffraction Patterns with Generative Machine Learning.
E. Riesel, Tsach Mackey, H. Nilforoshan, Minkai Xu +4 more
2024Journal of the American Chemical Society36 citations
Semantic Scholar
Aligning Target-Aware Molecule Diffusion Models with Exact Energy Optimization
Si-Yi Gu, Minkai Xu, Alexander S. Powers, Weili Nie +5 more
2024Neural Information Processing Systems35 citations
Semantic Scholar
Cross-Modal Contextualized Diffusion Models for Text-Guided Visual Generation and Editing
Ling Yang, Zhilong Zhang, Zhao-Chen Yu, Jing-Wei Liu +3 more
2024International Conference on Learning Representations29 citations
Semantic Scholar
RealCompo: Dynamic Equilibrium between Realism and Compositionality Improves Text-to-Image Diffusion Models
Xin-Chen Zhang, Ling Yang, Ya-Qi Cai, Zhao-Chen Yu +6 more
2024arXiv.org26 citations
Semantic Scholar
Inference-Time Scaling of Diffusion Language Models with Particle Gibbs Sampling
Mei-Hua Dang, Jiaqi Han, Minkai Xu, Kai Xu +2 more
2025arXiv.org25 citations
Semantic Scholar
Scaling Riemannian Diffusion Models
Aaron Lou, Minkai Xu, Adam Farris, Stefano Ermon
2023Neural Information Processing Systems24 citations
Semantic Scholar
FusionRetro: Molecule Representation Fusion via In-Context Learning for Retrosynthetic Planning
Songtao Liu, Zhengkai Tu, Minkai Xu, Zuo-Bai Zhang +5 more
2022International Conference on Machine Learning24 citations
Semantic Scholar
RealCompo: Balancing Realism and Compositionality Improves Text-to-Image Diffusion Models
Xin-Chen Zhang, Ling Yang, Ya-Qi Cai, Zhao-Chen Yu +7 more
2024Neural Information Processing Systems23 citations Open access
Semantic Scholar
Trans4D: Realistic Geometry-Aware Transition for Compositional Text-to-4D Synthesis
Bo-Han Zeng, Ling Yang, Siyu Li, Jia-Ming Liu +8 more
2024arXiv.org22 citations
Semantic Scholar
Geometric Trajectory Diffusion Models
Jiaqi Han, Minkai Xu, Aaron Lou, Hao-Tian Ye +1 more
2024Neural Information Processing Systems21 citations
Semantic Scholar
Spatio-Temporal Energy-Guided Diffusion Model for Zero-Shot Video Synthesis and Editing
Ling Yang, Yikai Zhao, Zhao-Chen Yu, Bo-Han Zeng +3 more
2025IEEE transactions on circuits and systems for video technology (Print)19 citations
Semantic Scholar
f-PO: Generalizing Preference Optimization with f-divergence Minimization
Jiaqi Han, Mingjian Jiang, Yuxuan Song, J. Leskovec +2 more
2024International Conference on Artificial Intelligence and Statistics19 citations
Semantic Scholar
Infomax Neural Joint Source-Channel Coding via Adversarial Bit Flip
Yuxuan Song, Minkai Xu, Lan-Tao Yu, Hao Zhou +2 more
2020AAAI Conference on Artificial Intelligence18 citations Open access
Semantic Scholar
Artificial Intelligence for Science in Quantum, Atomistic, and Continuum Systems
Xuan Zhang, Limei Wang, Jacob Helwig, Youzhi Luo +59 more
2023arXiv.org16 citations Open access
Semantic Scholar
Towards Generalized Implementation of Wasserstein Distance in GANs
Minkai Xu
2021AAAI Conference on Artificial Intelligence16 citations Open access
Semantic Scholar
SuperCorrect: Supervising and Correcting Language Models with Error-Driven Insights
Ling Yang, Zhao-Chen Yu, Tianjun Zhang, Minkai Xu +3 more
2024arXiv.org15 citations
Semantic Scholar
Discrete Diffusion Trajectory Alignment via Stepwise Decomposition
Jiaqi Han, Austin S. Wang, Minkai Xu, Wen-Da Chu +5 more
2025arXiv.org14 citations
Semantic Scholar
TabDiff: a Multi-Modal Diffusion Model for Tabular Data Generation
Juntong Shi, Minkai Xu, Harper Hua, Heng-Rui Zhang +2 more
2024arXiv.org13 citations
Semantic Scholar
When Do Graph Neural Networks Help with Node Classification? Investigating the Impact of Homophily Principle on Node Distinguishability
Si-Tao Luan, Chenqing Hua, Minkai Xu, Qincheng Lu +5 more
202312 citations
Semantic Scholar