Coley, Connor W.

21 publications

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
ICML 2025 DiffMS: Diffusion Generation of Molecules Conditioned on Mass Spectra Montgomery Bohde, Mrunali Manjrekar, Runzhong Wang, Shuiwang Ji, Connor W. Coley
ICML 2025 Neural Graph Matching Improves Retrieval Augmented Generation in Molecular Machine Learning Runzhong Wang, Rui-Xi Wang, Mrunali Manjrekar, Connor W. Coley
ICLR 2025 Procedural Synthesis of Synthesizable Molecules Michael Sun, Alston Lo, Minghao Guo, Jie Chen, Connor W. Coley, Wojciech Matusik
ICLR 2025 ShEPhERD: Diffusing Shape, Electrostatics, and Pharmacophores for Bioisosteric Drug Design Keir Adams, Kento Abeywardane, Jenna Fromer, Connor W. Coley
NeurIPS 2024 Double-Ended Synthesis Planning with Goal-Constrained Bidirectional Search Kevin Yu, Jihye Roh, Ziang Li, Wenhao Gao, Runzhong Wang, Connor W. Coley
NeurIPSW 2024 Effective Protein-Protein Interaction Exploration with PPIretrieval Chenqing Hua, Connor W. Coley, Guy Wolf, Doina Precup, Shuangjia Zheng
ICLR 2024 Learning over Molecular Conformer Ensembles: Datasets and Benchmarks Yanqiao Zhu, Jeehyun Hwang, Keir Adams, Zhen Liu, Bozhao Nan, Brock Stenfors, Yuanqi Du, Jatin Chauhan, Olaf Wiest, Olexandr Isayev, Connor W. Coley, Yizhou Sun, Wei Wang
ICML 2024 Projecting Molecules into Synthesizable Chemical Spaces Shitong Luo, Wenhao Gao, Zuofan Wu, Jian Peng, Connor W. Coley, Jianzhu Ma
ICLR 2023 Equivariant Shape-Conditioned Generation of 3D Molecules for Ligand-Based Drug Design Keir Adams, Connor W. Coley
ICLRW 2023 Generating Multi-Step Chemical Reaction Pathways with Black-Box Optimization Danny Reidenbach, Connor W. Coley, Kevin Yang
NeurIPSW 2022 A High-Throughput Platform for Efficient Exploration of Polypeptides Chemical Space via Automation and Machine Learning Guangqi Wu, Connor W. Coley, Hua Lu
ICLR 2022 Amortized Tree Generation for Bottom-up Synthesis Planning and Synthesizable Molecular Design Wenhao Gao, Rocío Mercado, Connor W. Coley
NeurIPSW 2022 De Novo PROTAC Design Using Graph-Based Deep Generative Models Divya Nori, Connor W. Coley, Rocío Mercado
ICLR 2022 Differentiable Scaffolding Tree for Molecule Optimization Tianfan Fu, Wenhao Gao, Cao Xiao, Jacob Yasonik, Connor W. Coley, Jimeng Sun
ICLR 2022 Learning 3D Representations of Molecular Chirality with Invariance to Bond Rotations Keir Adams, Lagnajit Pattanaik, Connor W. Coley
NeurIPSW 2022 MolPAL: Software for Sample Efficient High-Throughput Virtual Screening David E Graff, Connor W. Coley
ICMLW 2022 Reinforced Genetic Algorithm for Structure-Based Drug Design Tianfan Fu, Wenhao Gao, Connor W. Coley, Jimeng Sun
ICMLW 2022 Sample Efficiency Matters: A Benchmark for Practical Molecular Optimization Wenhao Gao, Tianfan Fu, Jimeng Sun, Connor W. Coley
NeurIPSW 2021 Bringing Atomistic Deep Learning to Prime Time Nathan C. Frey, Siddharth Samsi, Bharath Ramsundar, Connor W. Coley, Vijay Gadepally
NeurIPSW 2021 Scalable Geometric Deep Learning on Molecular Graphs Nathan C. Frey, Siddharth Samsi, Joseph McDonald, Lin Li, Connor W. Coley, Vijay Gadepally