Klavs F. Jensen

18 papers A* 1Journal 17
YearRankTypeTitle / Venue / Authors
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
General Chemically Intuitive Atom- and Bond-Level DFT Descriptors for Machine Learning Approaches to Reaction Condition Prediction.
J. Chem. Inf. Model.
Miguel Nouman, Richard B. Canty, Brent A. Koscher, Matthew A. McDonald, Klavs F. Jensen
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
Building Chemical Property Models for Energetic Materials from Small Datasets Using a Transfer Learning Approach.
J. Chem. Inf. Model.
Joshua L. Lansford, Brian C. Barnes, Betsy M. Rice, Klavs F. Jensen
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
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 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
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
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
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
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
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