Klavs F. Jensen

According to our database, Klavs F. Jensen authored at least 17 papers between 2017 and 2025.

Collaborative distances:

• Dijkstra number of four.
• Erdős number of three.

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, Jordan P. Liles, Thomas J. Struble, Michael E. Fortunato, Mengjie Liu, William H. Green Jr., Klavs F. Jensen, Connor W. Coley

CoRR, January, 2025

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

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

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

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

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

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

Proceedings of the Advances in Neural Information Processing Systems 34: Annual Conference on Neural Information Processing Systems 2021, 2021

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

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

Autonomous discovery in the chemical sciences part II: Outlook.

Connor W. Coley, Natalie S. Eyke, Klavs F. Jensen

CoRR, 2020

Autonomous discovery in the chemical sciences part I: Progress.

Connor W. Coley, Natalie S. Eyke, Klavs F. Jensen

CoRR, 2020

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, Tommi S. Jaakkola, Klavs F. Jensen, Regina Barzilay

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, Tommi S. Jaakkola, Klavs F. Jensen, Regina Barzilay

J. Chem. Inf. Model., 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

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, Tommi S. Jaakkola, Klavs F. Jensen, Regina Barzilay

CoRR, 2019

2018

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

2017

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., August, 2017