A Communication-Efficient Parallel Algorithm for Decision Tree. - Qi Meng; Guolin Ke; Taifeng Wang; Wei Chen 034; Qiwei Ye; Zhiming Ma; Tie-Yan Liu (NIPS, 2016)

LightGBM: A Highly Efficient Gradient Boosting Decision Tree. - Guolin Ke; Qi Meng; Thomas Finley; Taifeng Wang; Wei Chen 034; Weidong Ma; Qiwei Ye; Tie-Yan Liu (NIPS, 2017)

DeepGBM: A Deep Learning Framework Distilled by GBDT for Online Prediction Tasks. - Guolin Ke; Zhenhui Xu; Jia Zhang 004; Jiang Bian 002; Tie-Yan Liu (KDD, 2019)

LightMC: A Dynamic and Efficient Multiclass Decomposition Algorithm. - Ziyu Liu; Guolin Ke; Jiang Bian 002; Tie-Yan Liu (CoRR, 2019)

Light Multi-Segment Activation for Model Compression. - Zhenhui Xu; Guolin Ke; Jia Zhang 004; Jiang Bian 002; Tie-Yan Liu (AAAI, 2020)

Invertible Image Rescaling. - Mingqing Xiao 002; Shuxin Zheng; Chang Liu 030; Yaolong Wang; Di He 001; Guolin Ke; Jiang Bian 002; Zhouchen Lin; Tie-Yan Liu (ECCV (1), 2020)

MC-BERT: Efficient Language Pre-Training via a Meta Controller. - Zhenhui Xu; Linyuan Gong; Guolin Ke; Di He 001; Shuxin Zheng; Liwei Wang 001; Jiang Bian 002; Tie-Yan Liu (CoRR, 2020)

Taking Notes on the Fly Helps BERT Pre-training. - Qiyu Wu 001; Chen Xing; Yatao Li; Guolin Ke; Di He 001; Tie-Yan Liu (CoRR, 2020)

Less is More: Pretrain a Strong Siamese Encoder for Dense Text Retrieval Using a Weak Decoder. - Shuqi Lu; Di He 001; Chenyan Xiong; Guolin Ke; Waleed Malik; Zhicheng Dou; Paul Bennett 001; Tie-Yan Liu; Arnold Overwijk (EMNLP (1), 2021)

Taking Notes on the Fly Helps Language Pre-Training. - Qiyu Wu 001; Chen Xing; Yatao Li; Guolin Ke; Di He 001; Tie-Yan Liu (ICLR, 2021)

Rethinking Positional Encoding in Language Pre-training. - Guolin Ke; Di He 001; Tie-Yan Liu (ICLR, 2021)

How could Neural Networks understand Programs? - Dinglan Peng; Shuxin Zheng; Yatao Li; Guolin Ke; Di He 001; Tie-Yan Liu (ICML, 2021)

The Open Catalyst Challenge 2021: Competition Report. - Abhishek Das; Muhammed Shuaibi; Aini Palizhati; Siddharth Goyal; Aditya Grover; Adeesh Kolluru; Janice Lan; Ammar Rizvi; Anuroop Sriram; Brandon M. Wood; Devi Parikh; Zachary W. Ulissi; et al. (NeurIPS (Competition and Demos), 2021)

Stable, Fast and Accurate: Kernelized Attention with Relative Positional Encoding. - Shengjie Luo; Shanda Li; Tianle Cai; Di He 001; Dinglan Peng; Shuxin Zheng; Guolin Ke; Liwei Wang 001; Tie-Yan Liu (NeurIPS, 2021)

Do Transformers Really Perform Badly for Graph Representation? - Chengxuan Ying; Tianle Cai; Shengjie Luo; Shuxin Zheng; Guolin Ke; Di He 001; Yanming Shen; Tie-Yan Liu (NeurIPS, 2021)

Revisiting Language Encoding in Learning Multilingual Representations. - Shengjie Luo; Kaiyuan Gao; Shuxin Zheng; Guolin Ke; Di He 001; Liwei Wang 001; Tie-Yan Liu (CoRR, 2021)

Less is More: Pre-training a Strong Siamese Encoder Using a Weak Decoder. - Shuqi Lu; Chenyan Xiong; Di He 001; Guolin Ke; Waleed Malik; Zhicheng Dou; Paul Bennett 001; Tie-Yan Liu; Arnold Overwijk (CoRR, 2021)

LazyFormer: Self Attention with Lazy Update. - Chengxuan Ying; Guolin Ke; Di He 001; Tie-Yan Liu (CoRR, 2021)

Transformers with Competitive Ensembles of Independent Mechanisms. - Alex Lamb; Di He 001; Anirudh Goyal; Guolin Ke; Chien-Feng Liao; Mirco Ravanelli; Yoshua Bengio (CoRR, 2021)

Do Transformers Really Perform Bad for Graph Representation? - Chengxuan Ying; Tianle Cai; Shengjie Luo; Shuxin Zheng; Guolin Ke; Di He 001; Yanming Shen; Tie-Yan Liu (CoRR, 2021)

First Place Solution of KDD Cup 2021 & OGB Large-Scale Challenge Graph Prediction Track. - Chengxuan Ying; Mingqi Yang; Shuxin Zheng; Guolin Ke; Shengjie Luo; Tianle Cai; Chenglin Wu; Yuxin Wang; Yanming Shen; Di He 001 (CoRR, 2021)

Deep Subdomain Adaptation Network for Image Classification. - Yongchun Zhu; Fuzhen Zhuang; Jindong Wang 001; Guolin Ke; Jingwu Chen; Jiang Bian 002; Hui Xiong 001; Qing He 003 (IEEE Trans. Neural Networks Learn. Syst., 2021)

Quantized Training of Gradient Boosting Decision Trees. - Yu Shi; Guolin Ke; Zhuoming Chen; Shuxin Zheng; Tie-Yan Liu (NeurIPS, 2022)

Benchmarking Graphormer on Large-Scale Molecular Modeling Datasets. - Yu Shi; Shuxin Zheng; Guolin Ke; Yifei Shen; Jiacheng You; Jiyan He; Shengjie Luo; Chang Liu 030; Di He 001; Tie-Yan Liu (CoRR, 2022)

METRO: Efficient Denoising Pretraining of Large Scale Autoencoding Language Models with Model Generated Signals. - Payal Bajaj; Chenyan Xiong; Guolin Ke; Xiaodong Liu 003; Di He 001; Saurabh Tiwary; Tie-Yan Liu; Paul Bennett 001; Xia Song; Jianfeng Gao 001 (CoRR, 2022)

Uni-Mol: A Universal 3D Molecular Representation Learning Framework. - Gengmo Zhou; Zhifeng Gao; Qiankun Ding; Hang Zheng; Hongteng Xu; Zhewei Wei; Linfeng Zhang 002; Guolin Ke (ICLR, 2023)

Boosted ab initio Cryo-EM 3D Reconstruction with ACE-EM. - Lin Yao 003; Ruihan Xu 002; Zhifeng Gao; Guolin Ke; Yuhang Wang (CoRR, 2023)

Do Deep Learning Methods Really Perform Better in Molecular Conformation Generation? - Gengmo Zhou; Zhifeng Gao; Zhewei Wei; Hang Zheng; Guolin Ke (CoRR, 2023)

Do Deep Learning Models Really Outperform Traditional Approaches in Molecular Docking? - Yuejiang Yu; Shuqi Lu; Zhifeng Gao; Hang Zheng; Guolin Ke (CoRR, 2023)

Highly Accurate Quantum Chemical Property Prediction with Uni-Mol+. - Shuqi Lu; Zhifeng Gao; Di He 001; Linfeng Zhang 002; Guolin Ke (CoRR, 2023)

Uni-QSAR: an Auto-ML Tool for Molecular Property Prediction. - Zhifeng Gao; Xiaohong Ji; Guojiang Zhao; Hongshuai Wang; Hang Zheng; Guolin Ke; Linfeng Zhang 002 (CoRR, 2023)

Node-Aligned Graph-to-Graph Generation for Retrosynthesis Prediction. - Lin Yao 003; Zhen Wang; Wentao Guo; Shang Xiang; Wentan Liu; Guolin Ke (CoRR, 2023)

Exploring Molecular Pretraining Model at Scale. - Xiaohong Ji; Zhen Wang; Zhifeng Gao; Hang Zheng; Linfeng Zhang 002; Guolin Ke; Weinan E (NeurIPS, 2024)

S-MolSearch: 3D Semi-supervised Contrastive Learning for Bioactive Molecule Search. - Gengmo Zhou; Zhen Wang; Feng Yu; Guolin Ke; Zhewei Wei; Zhifeng Gao (NeurIPS, 2024)

End-to-End Crystal Structure Prediction from Powder X-Ray Diffraction. - Qingsi Lai; Lin Yao 003; Zhifeng Gao; Siyuan Liu; Hongshuai Wang; Shuqi Lu; Di He 001; Liwei Wang 001; Cheng Wang; Guolin Ke (CoRR, 2024)

SciAssess: Benchmarking LLM Proficiency in Scientific Literature Analysis. - Hengxing Cai; Xiaochen Cai; Junhan Chang; Sihang Li 002; Lin Yao 003; Changxin Wang; Zhifeng Gao; Hongshuai Wang; Yongge Li; Mujie Lin; Shuwen Yang; Jiankun Wang 011; et al. (CoRR, 2024)

Uni-SMART: Universal Science Multimodal Analysis and Research Transformer. - Hengxing Cai; Xiaochen Cai; Shuwen Yang; Jiankun Wang 011; Lin Yao 003; Zhifeng Gao; Junhan Chang; Sihang Li 002; Mingjun Xu; Changxin Wang; Hongshuai Wang; Yongge Li; et al. (CoRR, 2024)

Uni-Mol Docking V2: Towards Realistic and Accurate Binding Pose Prediction. - Eric Alcaide; Zhifeng Gao; Guolin Ke; Yaqi Li; Linfeng Zhang 002; Hang Zheng; Gengmo Zhou (CoRR, 2024)

Uni-Mol2: Exploring Molecular Pretraining Model at Scale. - Xiaohong Ji; Zhen Wang; Zhifeng Gao; Hang Zheng; Linfeng Zhang 002; Guolin Ke; Weinan E (CoRR, 2024)

A high-accuracy multi-model mixing retrosynthetic method. - Shang Xiang; Lin Yao 003; Zhen Wang; Qifan Yu; Wentan Liu; Wentao Guo; Guolin Ke (CoRR, 2024)

MolParser: End-to-end Visual Recognition of Molecule Structures in the Wild. - Xi Fang; Jiankun Wang 011; Xiaochen Cai; Shangqian Chen; Shuwen Yang; Lin Yao 003; Linfeng Zhang 002; Guolin Ke (CoRR, 2024)

Intelligent System for Automated Molecular Patent Infringement Assessment. - Yaorui Shi; Sihang Li 002; Taiyan Zhang; Xi Fang; Jiankun Wang 011; Zhiyuan Liu 001; Guojiang Zhao; Zhengdan Zhu; Zhifeng Gao; Renxin Zhong; Linfeng Zhang 002; Guolin Ke; et al. (CoRR, 2024)

Accurate Conformation Sampling via Protein Structural Diffusion. - Jiahao Fan; Ziyao Li; Eric Alcaide; Guolin Ke; Huaqing Huang; Weinan E (J. Chem. Inf. Model., 2024)

3D Molecular Generation via Virtual Dynamics. - Shuqi Lu; Lin Yao 003; Xi Chen; Hang Zheng; Di He 001; Guolin Ke (Trans. Mach. Learn. Res., 2024)

SciLitLLM: How to Adapt LLMs for Scientific Literature Understanding. - Sihang Li 002; Jin Huang; Jiaxi Zhuang; Yaorui Shi; Xiaochen Cai; Mingjun Xu; Xiang Wang 010; Linfeng Zhang 002; Guolin Ke; Hengxing Cai (ICLR, 2025)

SciAssess: Benchmarking LLM Proficiency in Scientific Literature Analysis. - Hengxing Cai; Xiaochen Cai; Junhan Chang; Sihang Li 002; Lin Yao 003; Changxin Wang; Zhifeng Gao; Hongshuai Wang; Yongge Li; Mujie Lin; Shuwen Yang; Jiankun Wang 011; et al. (NAACL (Findings), 2025)

Beyond Atoms: Enhancing Molecular Pretrained Representations with 3D Space Modeling. - Shuqi Lu; Xiaohong Ji; Bohang Zhang; Lin Yao 003; Siyuan Liu; Zhifeng Gao; Linfeng Zhang 002; Guolin Ke (CoRR, 2025)

Uni-3DAR: Unified 3D Generation and Understanding via Autoregression on Compressed Spatial Tokens. - Shuqi Lu; Haowei Lin; Lin Yao 003; Zhifeng Gao; Xiaohong Ji; Weinan E; Linfeng Zhang 002; Guolin Ke (CoRR, 2025)

Uni-AIMS: AI-Powered Microscopy Image Analysis. - Yanhui Hong; Nan Wang; Zhiyi Xia; Haoyi Tao; Xi Fang; Yiming Li; Jiankun Wang 011; Peng Jin; Xiaochen Cai; Shengyu Li; Ziqi Chen; Zezhong Zhang; et al. (CoRR, 2025)

SynBridge: Bridging Reaction States via Discrete Flow for Bidirectional Reaction Prediction. - Haitao Lin; Junjie Wang; Zhifeng Gao; Xiaohong Ji; Rong Zhu; Linfeng Zhang 002; Guolin Ke; Weinan E (CoRR, 2025)

MolReasoner: Toward Effective and Interpretable Reasoning for Molecular LLMs. - Guojiang Zhao; Sihang Li 002; Zixiang Lu; Zheng Cheng; Haitao Lin; Lirong Wu; Hanchen Xia; Hengxing Cai; Wentao Guo; Hongshuai Wang; Mingjun Xu; Siyu Zhu; et al. (CoRR, 2025)