Fu, Tianfan

28 publications

TMLR 2026 Beyond Affinity: A Benchmark of 1d, 2D, and 3D Methods Reveals Critical Trade-Offs in Structure-Based Drug Design Kangyu Zheng, Kai Zhang, Jiale Tan, Xuehan Chen, Yingzhou Lu, Zaixi Zhang, Lichao Sun, Marinka Zitnik, Tianfan Fu, Zhiding Liang
NeurIPS 2025 3D Interaction Geometric Pre-Training for Molecular Relational Learning Namkyeong Lee, Yunhak Oh, Heewoong Noh, Gyoung S. Na, Minkai Xu, Hanchen, Tianfan Fu, Chanyoung Park
FnTML 2025 Artificial Intelligence for Science in Quantum, Atomistic, and Continuum Systems Xuan Zhang, Limei Wang, Jacob Helwig, Youzhi Luo, Cong Fu, Yaochen Xie, Meng Liu, Yuchao Lin, Zhao Xu, Keqiang Yan, Keir Adams, Maurice Weiler, Xiner Li, Tianfan Fu, Yucheng Wang, Alex Strasser, Haiyang Yu, Yuqing Xie, Xiang Fu, Shenglong Xu, Yi Liu, Yuanqi Du, Alexandra Saxton, Hongyi Ling, Hannah Lawrence, Hannes Stärk, Shurui Gui, Carl Edwards, Nicholas Gao, Adriana Ladera, Tailin Wu, Elyssa F. Hofgard, Aria Mansouri Tehrani, Rui Wang, Ameya Daigavane, Montgomery Bohde, Jerry Kurtin, Qian Huang, Tuong Phung, Minkai Xu, Chaitanya K. Joshi, Simon V. Mathis, Kamyar Azizzadenesheli, Ada Fang, Alán Aspuru-Guzik, Erik J. Bekkers, Michael M. Bronstein, Marinka Zitnik, Anima Anandkumar, Stefano Ermon, Pietro Liò, Rose Yu, Stephan Günnemann, Jure Leskovec, Heng Ji, Jimeng Sun, Regina Barzilay, Tommi S. Jaakkola, Connor W. Coley, Xiaoning Qian, Xiaofeng Qian, Tess E. Smidt, Shuiwang Ji
AAAI 2025 Bi-Level Contrastive Learning for Knowledge-Enhanced Molecule Representations Pengcheng Jiang, Cao Xiao, Tianfan Fu, Parminder Bhatia, Taha A. Kass-Hout, Jimeng Sun, Jiawei Han
ICLRW 2025 DrugAgent: Multi-Agent Large Language Model-Based Reasoning for Drug-Target Interaction Prediction Yoshitaka Inoue, Tianci Song, Xinling Wang, Augustin Luna, Tianfan Fu
TMLR 2025 Gradient GA: Gradient Genetic Algorithm for Drug Molecular Design Debadyuti Mukherjee, Chris Zhuang, Yingzhou Lu, Tianfan Fu, Ruqi Zhang
ICLRW 2025 Gradient GA: Gradient Genetic Algorithm for Drug Molecular Design Chris Zhuang, Debadyuti Mukherjee, Yingzhou Lu, Tianfan Fu, Ruqi Zhang
ICLRW 2025 GraphPINE: Graph Importance Propagation for Interpretable Drug Response Prediction Yoshitaka Inoue, Tianfan Fu, Augustin Luna
NeurIPS 2025 Scientists' First Exam: Probing Cognitive Abilities of MLLM via Perception, Understanding, and Reasoning Yuhao Zhou, Yiheng Wang, Xuming He, Ruoyao Xiao, Zhiwei Li, Qiantai Feng, Zijie Guo, Yuejin Yang, Hao Wu, Wenxuan Huang, Jiaqi Wei, Dan Si, Yao Xiuqi, Jia Bu, Haiwen Huang, Tianfan Fu, Shixiang Tang, Ben Fei, Dongzhan Zhou, Fenghua Ling, Yan Lu, Siqi Sun, Chenhui Li, Guanjie Zheng, Jiancheng Lv, Wenlong Zhang, Lei Bai
NeurIPSW 2024 3D Interaction Geometric Pre-Training for Molecular Relational Learning Namkyeong Lee, Yunhak Oh, Heewoong Noh, Gyoung S. Na, Tianfan Fu, Chanyoung Park
NeurIPSW 2024 DeepProtein: Deep Learning Library and Benchmark for Protein Sequence Learning Jiaqing Xie, Yue Zhao, Tianfan Fu
ICML 2024 Graph Adversarial Diffusion Convolution Songtao Liu, Jinghui Chen, Tianfan Fu, Lu Lin, Marinka Zitnik, Dinghao Wu
ICMLW 2024 LIFTED: Multimodal Mixture-of-Experts for Clinical Trial Outcome Prediction Wenhao Zheng, Dongshen Peng, Hongxia Xu, Yun Li, Hongtu Zhu, Tianfan Fu, Huaxiu Yao
NeurIPSW 2024 Signals in the Cells: Multimodal and Contextualized Machine Learning Foundations for Therapeutics Alejandro Velez-Arce, Kexin Huang, Michelle M Li, Xiang Lin, Wenhao Gao, Bradley Pentelute, Tianfan Fu, Manolis Kellis, Marinka Zitnik
ICMLW 2024 Structure-Based Drug Design Benchmark: Do 3D Methods Really Dominate? Kangyu Zheng, Yingzhou Lu, Zaixi Zhang, Zhongwei Wan, Yao Ma, Marinka Zitnik, Tianfan Fu
NeurIPSW 2024 TrialDura: Hierarchical Attention Transformer for Interpretable Clinical Trial Duration Prediction Ling Yue, Sixue Xing, Jonathan Li, MD Zabirul Islam, Bolun Xia, Jintai Chen, Tianfan Fu
ICMLW 2023 A Survey on Knowledge Graphs for Healthcare: Resources, Application Progress, and Promise Hejie Cui, Jiaying Lu, Shiyu Wang, Ran Xu, Wenjing Ma, Shaojun Yu, Yue Yu, Xuan Kan, Tianfan Fu, Chen Ling, Joyce Ho, Fei Wang, Carl Yang
NeurIPSW 2023 Stoichiometry Representation Learning with Polymorphic Crystal Structures Namkyeong Lee, Heewoong Noh, Gyoung S. Na, Tianfan Fu, Jimeng Sun, Chanyoung Park
ICLR 2022 Differentiable Scaffolding Tree for Molecule Optimization Tianfan Fu, Wenhao Gao, Cao Xiao, Jacob Yasonik, Connor W. Coley, Jimeng Sun
NeurIPS 2022 Reinforced Genetic Algorithm for Structure-Based Drug Design Tianfan Fu, Wenhao Gao, Connor Coley, Jimeng Sun
ICMLW 2022 Reinforced Genetic Algorithm for Structure-Based Drug Design Tianfan Fu, Wenhao Gao, Connor W. Coley, Jimeng Sun
NeurIPS 2022 Sample Efficiency Matters: A Benchmark for Practical Molecular Optimization Wenhao Gao, Tianfan Fu, Jimeng Sun, Connor Coley
ICMLW 2022 Sample Efficiency Matters: A Benchmark for Practical Molecular Optimization Wenhao Gao, Tianfan Fu, Jimeng Sun, Connor W. Coley
AAAI 2021 MIMOSA: Multi-Constraint Molecule Sampling for Molecule Optimization Tianfan Fu, Cao Xiao, Xinhao Li, Lucas M. Glass, Jimeng Sun
AAAI 2020 CORE: Automatic Molecule Optimization Using Copy & Refine Strategy Tianfan Fu, Cao Xiao, Jimeng Sun
IJCAI 2019 DDL: Deep Dictionary Learning for Predictive Phenotyping Tianfan Fu, Trong Nghia Hoang, Cao Xiao, Jimeng Sun
AISTATS 2017 CPSG-MCMC: Clustering-Based Preprocessing Method for Stochastic Gradient MCMC Tianfan Fu, Zhihua Zhang
UAI 2016 Quasi-Newton Hamiltonian Monte Carlo Tianfan Fu, Luo Luo, Zhihua Zhang