Connor W. Coley

118 papers A* 20Journal 96Unranked 2
YearRankTypeTitle / Venue / Authors
2026 J jnl
Chemprop v2: An Efficient, Modular Machine Learning Package for Chemical Property Prediction.
J. Chem. Inf. Model.
David E. Graff, Nathan Morgan, Jackson W. Burns, Anna C. Doner, Brian Li, Shih-Cheng Li, Joel Manu, Angiras Menon, Hao-Wei Pang, Haoyang Wu, Akshat Shirish Zalte, Jonathan W. Zheng, Connor W. Coley, William H. Green Jr., Kevin P. Greenman
2026 J jnl
Generative structural elucidation from mass spectra as an iterative optimization problem.
CoRR
Mrunali Manjrekar, Runzhong Wang, Samuel Goldman, Jenna C. Fromer, Connor W. Coley
2025 J jnl
A Genetic Algorithm for Navigating Synthesizable Molecular Spaces.
CoRR
Alston Lo, Connor W. Coley, Wojciech Matusik
2025 J jnl
ASKCOS: an open source software suite for synthesis planning.
CoRR
Zhengkai Tu, Sourabh J. Choure, Mun Hong Fong, Jihye Roh, Itai Levin, Kevin Yu, Joonyoung F. Joung, Nathan Morgan, Shih-Cheng Li, Xiaoqi Sun, Huiqian Lin, Mark Murnin, Jordan P. Liles, Thomas J. Struble, Michael E. Fortunato, Mengjie Liu, William H. Green Jr., Klavs F. Jensen, Connor W. Coley
2025 J jnl
Anticipating the Selectivity of Cyclization Reaction Pathways with Neural Network Potentials.
CoRR
Nicholas Casetti, Dylan Anstine, Olexandr Isayev, Connor W. Coley
2025 J jnl
Artificial Intelligence for Science in Quantum, Atomistic, and Continuum Systems.
Found. Trends Mach. Learn.
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
2025 J jnl
Batched Bayesian Optimization by Maximizing the Probability of Including the Optimum.
J. Chem. Inf. Model.
Jenna C. Fromer, Runzhong Wang, Mrunali Manjrekar, Austin Tripp, José Miguel Hernández-Lobato, Connor W. Coley
2025 J jnl
Challenging reaction prediction models to generalize to novel chemistry.
CoRR
John Bradshaw, Anji Zhang, Babak A. Mahjour, David E. Graff, Marwin H. S. Segler, Connor W. Coley
2025 A* conf
DiffMS: Diffusion Generation of Molecules Conditioned on Mass Spectra.
ICML
Montgomery Bohde, Mrunali Manjrekar, Runzhong Wang, Shuiwang Ji, Connor W. Coley
2025 J jnl
DiffMS: Diffusion Generation of Molecules Conditioned on Mass Spectra.
CoRR
Montgomery Bohde, Mrunali Manjrekar, Runzhong Wang, Shuiwang Ji, Connor W. Coley
2025 J jnl
Efficient and Programmable Exploration of Synthesizable Chemical Space.
CoRR
Shitong Luo, Connor W. Coley
2025 J jnl
Electron flow matching for generative reaction mechanism prediction obeying conservation laws.
CoRR
Joonyoung F. Joung, Mun Hong Fong, Nicholas Casetti, Jordan P. Liles, Ne S. Dassanayake, Connor W. Coley
2025 J jnl
Electron flow matching for generative reaction mechanism prediction.
Nat.
Joonyoung F. Joung, Mun Hong Fong, Nicholas Casetti, Jordan P. Liles, Ne S. Dassanayake, Connor W. Coley
2025 A* conf
Neural Graph Matching Improves Retrieval Augmented Generation in Molecular Machine Learning.
ICML
Runzhong Wang, Rui-Xi Wang, Mrunali Manjrekar, Connor W. Coley
2025 J jnl
Neural Graph Matching Improves Retrieval Augmented Generation in Molecular Machine Learning.
CoRR
Runzhong Wang, Rui-Xi Wang, Mrunali Manjrekar, Connor W. Coley
2025 J jnl
Optimal Compound Downselection To Promote Diversity and Parallel Chemistry.
J. Chem. Inf. Model.
Jenna C. Fromer, Alexandra D. Volkova, Connor W. Coley
2025 J jnl
Optimization of Robotic Liquid Handling as a Capacitated Vehicle Routing Problem.
CoRR
Guangqi Wu, Runzhong Wang, Connor W. Coley
2025 A* conf
Procedural Synthesis of Synthesizable Molecules.
ICLR
Michael Sun, Alston Lo, Minghao Guo, Jie Chen, Connor W. Coley, Wojciech Matusik
2025 A* conf
ShEPhERD: Diffusing shape, electrostatics, and pharmacophores for bioisosteric drug design.
ICLR
Keir Adams, Kento Abeywardane, Jenna C. Fromer, Connor W. Coley
2025 J jnl
The Future of Artificial Intelligence and the Mathematical and Physical Sciences (AI+MPS).
CoRR
Andrew Ferguson, Marisa Lafleur, Lars Ruthotto, Jesse Thaler, Yuan-Sen Ting, Pratyush Tiwary, Soledad Villar, E. Paulo Alves, Jeremy Avigad, Simon Billinge, Camille L. Bilodeau, Keith Brown, Emmanuel J. Candès, Arghya Chattopadhyay, Bingqing Cheng, Jonathan Clausen, Connor W. Coley, Andrew J. Connolly, Fred Daum, Sijia S. Dong, Chrisy Xiyu Du, Cora Dvorkin, Cristiano Fanelli, Eric B. Ford, Luis Manuel Frutos, Nicolás García Trillos, Cecilia Garraffo, Robert Ghrist, Rafael Gómez-Bombarelli, Gianluca Guadagni, Sreelekha Guggilam, Sergei Gukov, Juan B. Gutierrez, Salman Habib, Johannes Hachmann, Boris Hanin, Philip C. Harris, Murray Holland, Elizabeth Holm, Hsin-Yuan Huang, Shih-Chieh Hsu, Nick Jackson, Olexandr Isayev, Heng Ji, Aggelos K. Katsaggelos, Jeremy Kepner, Yannis G. Kevrekidis, Michelle P. Kuchera, J. Nathan Kutz, Branislava Lalic, Ann Lee, Matt LeBlanc, Josiah Lim, Rebecca Lindsey, Yongmin Liu, Peter Y. Lu, Sudhir Malik, Vuk Mandic, Vidya B. Manian, Emeka P. Mazi, Pankaj Mehta, Peter Melchior, Brice Ménard, Jennifer Ngadiuba, Stella Offner, Elsa Olivetti, Shyue Ping Ong, Christopher Rackauckas, Philippe Rigollet, Chad Risko, Philip Romero, Grant M. Rotskoff, Brett Savoie, Uros Seljak, David Shih, Gary Shiu, Dima Shlyakhtenko, Eva Silverstein, Taylor Sparks, Thomas Strohmer, Christopher Stubbs, Stephen Thomas, Suriyanarayanan Vaikuntanathan, René Vidal, Francisco Villaescusa-Navarro, Gregory Voth, Benjamin Wandelt, Rachel Ward, Melanie Weber, Risa Wechsler, Stephen Whitelam, Olaf Wiest, Mike Williams, Zhuoran Yang, Yaroslava G. Yingling, Bin Yu, Shuwen Yue, Ann Zabludoff, Huimin Zhao, Tong Zhang
2025 J jnl
The impact of conformer quality on learned representations of molecular conformer ensembles.
CoRR
Keir Adams, Connor W. Coley
2024 J jnl
An algorithmic framework for synthetic cost-aware decision making in molecular design.
Nat. Comput. Sci.
Jenna C. Fromer, Connor W. Coley
2024 J jnl
Batched Bayesian optimization with correlated candidate uncertainties.
CoRR
Jenna C. Fromer, Runzhong Wang, Mrunali Manjrekar, Austin Tripp, José Miguel Hernández-Lobato, Connor W. Coley
2024 J jnl
Beyond Major Product Prediction: Reproducing Reaction Mechanisms with Machine Learning Models Trained on a Large-Scale Mechanistic Dataset.
CoRR
Joonyoung F. Joung, Mun Hong Fong, Jihye Roh, Zhengkai Tu, John Bradshaw, Connor W. Coley
2024 A* conf
Double-Ended Synthesis Planning with Goal-Constrained Bidirectional Search.
NeurIPS
Kevin Yu, Jihye Roh, Ziang Li, Wenhao Gao, Runzhong Wang, Connor W. Coley
2024 J jnl
Double-Ended Synthesis Planning with Goal-Constrained Bidirectional Search.
CoRR
Kevin Yu, Jihye Roh, Ziang Li, Wenhao Gao, Runzhong Wang, Connor W. Coley
2024 J jnl
Effective Protein-Protein Interaction Exploration with PPIretrieval.
CoRR
Chenqing Hua, Connor W. Coley, Guy Wolf, Doina Precup, Shuangjia Zheng
2024 J jnl
Generative Artificial Intelligence for Navigating Synthesizable Chemical Space.
CoRR
Wenhao Gao, Shitong Luo, Connor W. Coley
2024 A* conf
Learning Over Molecular Conformer Ensembles: Datasets and Benchmarks.
ICLR
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
2024 J jnl
MIST-CF: Chemical Formula Inference from Tandem Mass Spectra.
J. Chem. Inf. Model.
Samuel Goldman, Jiayi Xin, Joules Provenzano, Connor W. Coley
2024 J jnl
OpenChemIE: An Information Extraction Toolkit For Chemistry Literature.
CoRR
Vincent Fan, Yujie Qian, Alex Wang, Amber Wang, Connor W. Coley, Regina Barzilay
2024 J jnl
OpenChemIE: An Information Extraction Toolkit for Chemistry Literature.
J. Chem. Inf. Model.
Vincent Fan, Yujie Qian, Alex Wang, Amber Wang, Connor W. Coley, Regina Barzilay
2024 A* conf
Projecting Molecules into Synthesizable Chemical Spaces.
ICML
Shitong Luo, Wenhao Gao, Zuofan Wu, Jian Peng, Connor W. Coley, Jianzhu Ma
2024 J jnl
Projecting Molecules into Synthesizable Chemical Spaces.
CoRR
Shitong Luo, Wenhao Gao, Zuofan Wu, Jian Peng, Connor W. Coley, Jianzhu Ma
2024 J jnl
RDCanon: A Python Package for Canonicalizing the Order of Tokens in SMARTS Queries.
J. Chem. Inf. Model.
Babak A. Mahjour, Connor W. Coley
2024 J jnl
ShEPhERD: Diffusing shape, electrostatics, and pharmacophores for bioisosteric drug design.
CoRR
Keir Adams, Kento Abeywardane, Jenna C. Fromer, Connor W. Coley
2024 J jnl
Substrate Scope Contrastive Learning: Repurposing Human Bias to Learn Atomic Representations.
CoRR
Wenhao Gao, Priyanka Raghavan, Ron Shprints, Connor W. Coley
2024 J jnl
Syntax-Guided Procedural Synthesis of Molecules.
CoRR
Michael Sun, Alston Lo, Wenhao Gao, Minghao Guo, Veronika Thost, Jie Chen, Connor W. Coley, Wojciech Matusik
2023 J jnl
Annotating metabolite mass spectra with domain-inspired chemical formula transformers.
Nat. Mac. Intell.
Samuel Goldman, Jeremy Wohlwend, Martin Strazar, Guy Haroush, Ramnik J. Xavier, Connor W. Coley
2023 J jnl
Artificial Intelligence for Science in Quantum, Atomistic, and Continuum Systems.
CoRR
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, Haiyang Yu, Yuqing Xie, Xiang Fu, Alex Strasser, 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
2023 J jnl
Computer-aided multi-objective optimization in small molecule discovery.
Patterns
Jenna C. Fromer, Connor W. Coley
2023 J jnl
Data Sharing in Chemistry: Lessons Learned and a Case for Mandating Structured Reaction Data.
J. Chem. Inf. Model.
Rocío Mercado, Steven M. Kearnes, Connor W. Coley
2023 A* conf
Equivariant Shape-Conditioned Generation of 3D Molecules for Ligand-Based Drug Design.
ICLR
Keir Adams, Connor W. Coley
2023 J jnl
Learning Over Molecular Conformer Ensembles: Datasets and Benchmarks.
CoRR
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
2023 J jnl
MolScribe: Robust Molecular Structure Recognition with Image-to-Graph Generation.
J. Chem. Inf. Model.
Yujie Qian, Jiang Guo, Zhengkai Tu, Zhening Li, Connor W. Coley, Regina Barzilay
2023 J jnl
Neural scaling of deep chemical models.
Nat. Mac. Intell.
Nathan C. Frey, Ryan Soklaski, Simon Axelrod, Siddharth Samsi, Rafael Gómez-Bombarelli, Connor W. Coley, Vijay Gadepally
2023 J jnl
Pareto Optimization to Accelerate Multi-Objective Virtual Screening.
CoRR
Jenna C. Fromer, David E. Graff, Connor W. Coley
2023 A* conf
Predictive Chemistry Augmented with Text Retrieval.
EMNLP
Yujie Qian, Zhening Li, Zhengkai Tu, Connor W. Coley, Regina Barzilay
2023 J jnl
Predictive Chemistry Augmented with Text Retrieval.
CoRR
Yujie Qian, Zhening Li, Zhengkai Tu, Connor W. Coley, Regina Barzilay
2023 A* conf
Prefix-Tree Decoding for Predicting Mass Spectra from Molecules.
NeurIPS
Samuel Goldman, John Bradshaw, Jiayi Xin, Connor W. Coley
2023 J jnl
Prefix-tree Decoding for Predicting Mass Spectra from Molecules.
CoRR
Samuel Goldman, John Bradshaw, Jiayi Xin, Connor W. Coley
2023 J jnl
RxnScribe: A Sequence Generation Model for Reaction Diagram Parsing.
CoRR
Yujie Qian, Jiang Guo, Zhengkai Tu, Connor W. Coley, Regina Barzilay
2023 J jnl
RxnScribe: A Sequence Generation Model for Reaction Diagram Parsing.
J. Chem. Inf. Model.
Yujie Qian, Jiang Guo, Zhengkai Tu, Connor W. Coley, Regina Barzilay
2023 J jnl
Scientific discovery in the age of artificial intelligence.
Nat.
Hanchen Wang, Tianfan Fu, Yuanqi Du, Wenhao Gao, Kexin Huang, Ziming Liu, Payal Chandak, Shengchao Liu, Peter Van Katwyk, Andreea Deac, Anima Anandkumar, Karianne Bergen, Carla P. Gomes, Shirley Ho, Pushmeet Kohli, Joan Lasenby, Jure Leskovec, Tie-Yan Liu, Arjun K. Manrai, Debora S. Marks, Bharath Ramsundar, Le Song, Jimeng Sun, Jian Tang, Petar Velickovic, Max Welling, Linfeng Zhang, Connor W. Coley, Yoshua Bengio, Marinka Zitnik
2023 J jnl
The promise and pitfalls of AI for molecular and materials synthesis.
Nat. Comput. Sci.
Nicholas David, Wenhao Sun, Connor W. Coley
2022 J jnl
A graph representation of molecular ensembles for polymer property prediction.
CoRR
Matteo Aldeghi, Connor W. Coley
2022 A* conf
Amortized Tree Generation for Bottom-up Synthesis Planning and Synthesizable Molecular Design.
ICLR
Wenhao Gao, Rocío Mercado, Connor W. Coley
2022 J jnl
Automated Chemical Reaction Extraction from Scientific Literature.
J. Chem. Inf. Model.
Jiang Guo, A. Santiago Ibanez-Lopez, Hanyu Gao, Victor Quach, Connor W. Coley, Klavs F. Jensen, Regina Barzilay
2022 J jnl
Computer-Aided Multi-Objective Optimization in Small Molecule Discovery.
CoRR
Jenna C. Fromer, Connor W. Coley
2022 J jnl
De novo PROTAC design using graph-based deep generative models.
CoRR
Divya Nori, Connor W. Coley, Rocío Mercado
2022 A* conf
Differentiable Scaffolding Tree for Molecule Optimization.
ICLR
Tianfan Fu, Wenhao Gao, Cao Xiao, Jacob Yasonik, Connor W. Coley, Jimeng Sun
2022 J jnl
Equivariant Shape-Conditioned Generation of 3D Molecules for Ligand-Based Drug Design.
CoRR
Keir Adams, Connor W. Coley
2022 J jnl
Improving the performance of models for one-step retrosynthesis through re-ranking.
J. Cheminformatics
Min Htoo Lin, Zhengkai Tu, Connor W. Coley
2022 A* conf
Learning 3D Representations of Molecular Chirality with Invariance to Bond Rotations.
ICLR
Keir Adams, Lagnajit Pattanaik, Connor W. Coley
2022 J jnl
Machine Learning on DNA-Encoded Library Count Data Using an Uncertainty-Aware Probabilistic Loss Function.
J. Chem. Inf. Model.
Katherine S. Lim, Andrew G. Reidenbach, Bruce K. Hua, Jeremy W. Mason, Christopher J. Gerry, Paul A. Clemons, Connor W. Coley
2022 J jnl
Machine learning modeling of family wide enzyme-substrate specificity screens.
PLoS Comput. Biol.
Samuel Goldman, Ria Das, Kevin K. Yang, Connor W. Coley
2022 J jnl
Permutation Invariant Graph-to-Sequence Model for Template-Free Retrosynthesis and Reaction Prediction.
J. Chem. Inf. Model.
Zhengkai Tu, Connor W. Coley
2022 A* conf
Reinforced Genetic Algorithm for Structure-based Drug Design.
NeurIPS
Tianfan Fu, Wenhao Gao, Connor W. Coley, Jimeng Sun
2022 J jnl
Reinforced Genetic Algorithm for Structure-based Drug Design.
CoRR
Tianfan Fu, Wenhao Gao, Connor W. Coley, Jimeng Sun
2022 J jnl
Robust Molecular Image Recognition: A Graph Generation Approach.
CoRR
Yujie Qian, Zhengkai Tu, Jiang Guo, Connor W. Coley, Regina Barzilay
2022 J jnl
Roughness of Molecular Property Landscapes and Its Impact on Modellability.
J. Chem. Inf. Model.
Matteo Aldeghi, David E. Graff, Nathan C. Frey, Joseph A. Morrone, Edward O. Pyzer-Knapp, Kirk E. Jordan, Connor W. Coley
2022 A* conf
Sample Efficiency Matters: A Benchmark for Practical Molecular Optimization.
NeurIPS
Wenhao Gao, Tianfan Fu, Jimeng Sun, Connor W. Coley
2022 J jnl
Sample Efficiency Matters: A Benchmark for Practical Molecular Optimization.
CoRR
Wenhao Gao, Tianfan Fu, Jimeng Sun, Connor W. Coley
2022 J jnl
Self-Focusing Virtual Screening with Active Design Space Pruning.
J. Chem. Inf. Model.
David E. Graff, Matteo Aldeghi, Joseph A. Morrone, Kirk E. Jordan, Edward O. Pyzer-Knapp, Connor W. Coley
2022 J jnl
Self-focusing virtual screening with active design space pruning.
CoRR
David E. Graff, Matteo Aldeghi, Joseph A. Morrone, Kirk E. Jordan, Edward O. Pyzer-Knapp, Connor W. Coley
2022 J jnl
pyscreener: A Python Wrapper for Computational Docking Software.
J. Open Source Softw.
David E. Graff, Connor W. Coley
2021 J jnl
Amortized Tree Generation for Bottom-up Synthesis Planning and Synthesizable Molecular Design.
CoRR
Wenhao Gao, Rocío Mercado, Connor W. Coley
2021 J jnl
BioNavi-NP: Biosynthesis Navigator for Natural Products.
CoRR
Shuangjia Zheng, Tao Zeng, Chengtao Li, Binghong Chen, Connor W. Coley, Yuedong Yang, Ruibo Wu
2021 J jnl
Bringing Atomistic Deep Learning to Prime Time.
CoRR
Nathan C. Frey, Siddharth Samsi, Bharath Ramsundar, Connor W. Coley, Vijay Gadepally
2021 J jnl
Correction to Automated Chemical Reaction Extraction from Scientific Literature.
J. Chem. Inf. Model.
Jiang Guo, A. Santiago Ibanez-Lopez, Hanyu Gao, Victor Quach, Connor W. Coley, Klavs F. Jensen, Regina Barzilay
2021 J jnl
Differentiable Scaffolding Tree for Molecular Optimization.
CoRR
Tianfan Fu, Wenhao Gao, Cao Xiao, Jacob Yasonik, Connor W. Coley, Jimeng Sun
2021 J jnl
Direct Optimization across Computer-Generated Reaction Networks Balances Materials Use and Feasibility of Synthesis Plans for Molecule Libraries.
J. Chem. Inf. Model.
Hanyu Gao, Jean Pauphilet, Thomas J. Struble, Connor W. Coley, Klavs F. Jensen
2021 J jnl
EHreact: Extended Hasse Diagrams for the Extraction and Scoring of Enzymatic Reaction Templates.
J. Chem. Inf. Model.
Esther Heid, Samuel Goldman, Karthik Sankaranarayanan, Connor W. Coley, Christoph Flamm, William H. Green Jr.
2021 A* conf
GeoMol: Torsional Geometric Generation of Molecular 3D Conformer Ensembles.
NeurIPS
Octavian Ganea, Lagnajit Pattanaik, Connor W. Coley, Regina Barzilay, Klavs F. Jensen, William H. Green Jr., Tommi S. Jaakkola
2021 J jnl
GeoMol: Torsional Geometric Generation of Molecular 3D Conformer Ensembles.
CoRR
Octavian-Eugen Ganea, Lagnajit Pattanaik, Connor W. Coley, Regina Barzilay, Klavs F. Jensen, William H. Green Jr., Tommi S. Jaakkola
2021 J jnl
Learning 3D Representations of Molecular Chirality with Invariance to Bond Rotations.
CoRR
Keir Adams, Lagnajit Pattanaik, Connor W. Coley
2021 A* conf
Learning Graph Models for Retrosynthesis Prediction.
NeurIPS
Vignesh Ram Somnath, Charlotte Bunne, Connor W. Coley, Andreas Krause, Regina Barzilay
2021 J jnl
Machine learning modeling of family wide enzyme-substrate specificity screens.
CoRR
Samuel Goldman, Ria Das, Kevin K. Yang, Connor W. Coley
2021 J jnl
Machine learning on DNA-encoded library count data using an uncertainty-aware probabilistic loss function.
CoRR
Katherine S. Lim, Andrew G. Reidenbach, Bruce K. Hua, Jeremy W. Mason, Christopher J. Gerry, Paul A. Clemons, Connor W. Coley
2021 A* conf
Non-Autoregressive Electron Redistribution Modeling for Reaction Prediction.
ICML
Hangrui Bi, Hengyi Wang, Chence Shi, Connor W. Coley, Jian Tang, Hongyu Guo
2021 J jnl
Non-Autoregressive Electron Redistribution Modeling for Reaction Prediction.
CoRR
Hangrui Bi, Hengyi Wang, Chence Shi, Connor W. Coley, Jian Tang, Hongyu Guo
2021 J jnl
Permutation invariant graph-to-sequence model for template-free retrosynthesis and reaction prediction.
CoRR
Zhengkai Tu, Connor W. Coley
2021 J jnl
Scalable Geometric Deep Learning on Molecular Graphs.
CoRR
Nathan C. Frey, Siddharth Samsi, Joseph McDonald, Lin Li, Connor W. Coley, Vijay Gadepally
2021 — conf
Therapeutics Data Commons: Machine Learning Datasets and Tasks for Drug Discovery and Development.
NeurIPS Datasets and Benchmarks
Kexin Huang, Tianfan Fu, Wenhao Gao, Yue Zhao, Yusuf H. Roohani, Jure Leskovec, Connor W. Coley, Cao Xiao, Jimeng Sun, Marinka Zitnik
2021 J jnl
Therapeutics Data Commons: Machine Learning Datasets and Tasks for Therapeutics.
CoRR
Kexin Huang, Tianfan Fu, Wenhao Gao, Yue Zhao, Yusuf H. Roohani, Jure Leskovec, Connor W. Coley, Cao Xiao, Jimeng Sun, Marinka Zitnik
2020 J jnl
Accelerating high-throughput virtual screening through molecular pool-based active learning.
CoRR
David E. Graff, Eugene I. Shakhnovich, Connor W. Coley
2020 J jnl
Autonomous discovery in the chemical sciences part I: Progress.
CoRR
Connor W. Coley, Natalie S. Eyke, Klavs F. Jensen
2020 J jnl
Autonomous discovery in the chemical sciences part II: Outlook.
CoRR
Connor W. Coley, Natalie S. Eyke, Klavs F. Jensen
2020 J jnl
Data Augmentation and Pretraining for Template-Based Retrosynthetic Prediction in Computer-Aided Synthesis Planning.
J. Chem. Inf. Model.
Michael E. Fortunato, Connor W. Coley, Brian C. Barnes, Klavs F. Jensen
2020 J jnl
Learning Graph Models for Template-Free Retrosynthesis.
CoRR
Vignesh Ram Somnath, Charlotte Bunne, Connor W. Coley, Andreas Krause, Regina Barzilay
2020 J jnl
Learning To Navigate The Synthetically Accessible Chemical Space Using Reinforcement Learning.
CoRR
Sai Krishna Gottipati, Boris Sattarov, Sufeng Niu, Yashaswi Pathak, Haoran Wei, Shengchao Liu, Karam M. J. Thomas, Simon Blackburn, Connor W. Coley, Jian Tang, Sarath Chandar, Yoshua Bengio
2020 A* conf
Learning to Navigate The Synthetically Accessible Chemical Space Using Reinforcement Learning.
ICML
Sai Krishna Gottipati, Boris Sattarov, Sufeng Niu, Yashaswi Pathak, Haoran Wei, Shengchao Liu, Simon Blackburn, Karam M. J. Thomas, Connor W. Coley, Jian Tang, Sarath Chandar, Yoshua Bengio
2020 J jnl
Message Passing Networks for Molecules with Tetrahedral Chirality.
CoRR
Lagnajit Pattanaik, Octavian-Eugen Ganea, Ian Coley, Klavs F. Jensen, William H. Green Jr., Connor W. Coley
2020 J jnl
Retrosynthesis Prediction with Conditional Graph Logic Network.
CoRR
Hanjun Dai, Chengtao Li, Connor W. Coley, Bo Dai, Le Song
2020 J jnl
The Synthesizability of Molecules Proposed by Generative Models.
CoRR
Wenhao Gao, Connor W. Coley
2020 J jnl
The Synthesizability of Molecules Proposed by Generative Models.
J. Chem. Inf. Model.
Wenhao Gao, Connor W. Coley
2020 J jnl
Uncertainty Quantification Using Neural Networks for Molecular Property Prediction.
CoRR
Lior Hirschfeld, Kyle Swanson, Kevin Yang, Regina Barzilay, Connor W. Coley
2020 J jnl
Uncertainty Quantification Using Neural Networks for Molecular Property Prediction.
J. Chem. Inf. Model.
Lior Hirschfeld, Kyle Swanson, Kevin Yang, Regina Barzilay, Connor W. Coley
2019 J jnl
Analyzing Learned Molecular Representations for Property Prediction.
J. Chem. Inf. Model.
Kevin Yang, Kyle Swanson, Wengong Jin, Connor W. Coley, Philipp Eiden, Hua Gao, Angel Guzman-Perez, Timothy Hopper, Brian Kelley, Miriam Mathea, Andrew Palmer, Volker Settels, Tommi S. Jaakkola, Klavs F. Jensen, Regina Barzilay
2019 J jnl
Are Learned Molecular Representations Ready For Prime Time?
CoRR
Kevin Yang, Kyle Swanson, Wengong Jin, Connor W. Coley, Philipp Eiden, Hua Gao, Angel Guzman-Perez, Timothy Hopper, Brian Kelley, Miriam Mathea, Andrew Palmer, Volker Settels, Tommi S. Jaakkola, Klavs F. Jensen, Regina Barzilay
2019 J jnl
Correction to Analyzing Learned Molecular Representations for Property Prediction.
J. Chem. Inf. Model.
Kevin Yang, Kyle Swanson, Wengong Jin, Connor W. Coley, Philipp Eiden, Hua Gao, Angel Guzman-Perez, Timothy Hopper, Brian Kelley, Miriam Mathea, Andrew Palmer, Volker Settels, Tommi S. Jaakkola, Klavs F. Jensen, Regina Barzilay
2019 J jnl
Learning retrosynthetic planning through self-play.
CoRR
John S. Schreck, Connor W. Coley, Kyle J. M. Bishop
2019 J jnl
RDChiral: An RDKit Wrapper for Handling Stereochemistry in Retrosynthetic Template Extraction and Application.
J. Chem. Inf. Model.
Connor W. Coley, William H. Green Jr., Klavs F. Jensen
2019 A* conf
Retrosynthesis Prediction with Conditional Graph Logic Network.
NeurIPS
Hanjun Dai, Chengtao Li, Connor W. Coley, Bo Dai, Le Song
2018 J jnl
SCScore: Synthetic Complexity Learned from a Reaction Corpus.
J. Chem. Inf. Model.
Connor W. Coley, Luke Rogers, William H. Green Jr., Klavs F. Jensen
2017 J jnl
Convolutional Embedding of Attributed Molecular Graphs for Physical Property Prediction.
J. Chem. Inf. Model.
Connor W. Coley, Regina Barzilay, William H. Green Jr., Tommi S. Jaakkola, Klavs F. Jensen
2017 — conf
Predicting Organic Reaction Outcomes with Weisfeiler-Lehman Network.
NIPS
Wengong Jin, Connor W. Coley, Regina Barzilay, Tommi S. Jaakkola
2017 J jnl
Predicting Organic Reaction Outcomes with Weisfeiler-Lehman Network.
CoRR
Wengong Jin, Connor W. Coley, Regina Barzilay, Tommi S. Jaakkola