Convolutional Embedding of Attributed Molecular Graphs for Physical Property Prediction. - Connor W. Coley; Regina Barzilay; William H. Green Jr.; Tommi S. Jaakkola; Klavs F. Jensen (J. Chem. Inf. Model., 2017)

SCScore: Synthetic Complexity Learned from a Reaction Corpus. - Connor W. Coley; Luke Rogers; William H. Green Jr.; Klavs F. Jensen (J. Chem. Inf. Model., 2018)

Are Learned Molecular Representations Ready For Prime Time? - 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; et al. (CoRR, 2019)

RDChiral: An RDKit Wrapper for Handling Stereochemistry in Retrosynthetic Template Extraction and Application. - Connor W. Coley; William H. Green Jr.; Klavs F. Jensen (J. Chem. Inf. Model., 2019)

Analyzing Learned Molecular Representations for Property Prediction. - 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; et al. (J. Chem. Inf. Model., 2019)

Correction to Analyzing Learned Molecular Representations for Property Prediction. - 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; et al. (J. Chem. Inf. Model., 2019)

Autonomous discovery in the chemical sciences part I: Progress. - Connor W. Coley; Natalie S. Eyke; Klavs F. Jensen (CoRR, 2020)

Autonomous discovery in the chemical sciences part II: Outlook. - Connor W. Coley; Natalie S. Eyke; Klavs F. Jensen (CoRR, 2020)

Message Passing Networks for Molecules with Tetrahedral Chirality. - Lagnajit Pattanaik; Octavian-Eugen Ganea; Ian Coley; Klavs F. Jensen; William H. Green Jr.; Connor W. Coley (CoRR, 2020)

Data Augmentation and Pretraining for Template-Based Retrosynthetic Prediction in Computer-Aided Synthesis Planning. - Michael E. Fortunato; Connor W. Coley; Brian C. Barnes; Klavs F. Jensen (J. Chem. Inf. Model., 2020)

GeoMol: Torsional Geometric Generation of Molecular 3D Conformer Ensembles. - Octavian Ganea; Lagnajit Pattanaik; Connor W. Coley; Regina Barzilay; Klavs F. Jensen; William H. Green Jr.; Tommi S. Jaakkola (NeurIPS, 2021)

Direct Optimization across Computer-Generated Reaction Networks Balances Materials Use and Feasibility of Synthesis Plans for Molecule Libraries. - Hanyu Gao; Jean Pauphilet; Thomas J. Struble; Connor W. Coley; Klavs F. Jensen (J. Chem. Inf. Model., 2021)

Correction to Automated Chemical Reaction Extraction from Scientific Literature. - Jiang Guo; A. Santiago Ibanez-Lopez; Hanyu Gao; Victor Quach; Connor W. Coley; Klavs F. Jensen; Regina Barzilay (J. Chem. Inf. Model., 2021)

Automated Chemical Reaction Extraction from Scientific Literature. - Jiang Guo; A. Santiago Ibanez-Lopez; Hanyu Gao; Victor Quach; Connor W. Coley; Klavs F. Jensen; Regina Barzilay (J. Chem. Inf. Model., 2022)

Building Chemical Property Models for Energetic Materials from Small Datasets Using a Transfer Learning Approach. - Joshua L. Lansford; Brian C. Barnes; Betsy M. Rice; Klavs F. Jensen (J. Chem. Inf. Model., 2022)

General Chemically Intuitive Atom- and Bond-Level DFT Descriptors for Machine Learning Approaches to Reaction Condition Prediction. - Miguel Nouman; Richard B. Canty; Brent A. Koscher; Matthew A. McDonald; Klavs F. Jensen (J. Chem. Inf. Model., 2025)

ASKCOS: an open source software suite for synthesis planning. - 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; et al. (CoRR, 2025)