Search

Regio-Selectivity Prediction with a Machine-Learned Reaction Representation and On-the-Fly Quantum Mechanical Descriptors

Yanfei Guan, Connor Coley, Haoyang wu, Duminda Ranasinghe, esther heid, Thomas J. Struble, Lagnajit Pattanaik, William H. Green, Klavs F. Jensen

Version 1 posted 03 September 2020

1,155

Downloads

1

Citations

Theoretical and Computational Chemistry

Working Paper

Data Augmentation and Pretraining for Template-Based Retrosynthetic Prediction in Computer-Aided Synthesis Planning

Michael Fortunato, Connor W. Coley, Brian Barnes, Klavs F. Jensen

Version 1 posted 07 February 2020

997

Downloads

1

Citations

Theoretical and Computational Chemistry

Working Paper

Machine Learned Prediction of Reaction Template Applicability for Data-Driven Retrosynthetic Predictions of Energetic Materials

Michael Fortunato, Connor W. Coley, Brian Barnes, Klavs F. Jensen

Version 1 posted 31 March 2020

766

Downloads

1

Citations

Theoretical and Computational Chemistry

Working Paper

Analyzing Learned Molecular Representations for Property Prediction

Kevin Yang, Kyle Swanson, Wengong Jin, Connor Coley, philipp eiden, Hua Gao, Angel Guzman-Perez, Timothy Hopper, Brian P. Kelley, miriam mathea, Andrew Palmer, Volker Settels, Tommi S Jaakkola, Klavs F. Jensen, Regina Barzilay

Version 3 posted 30 July 2019

2,033

Downloads

2

Citations

Chemical Engineering and Industrial Chemistry

Working Paper

Autonomous, multi-property-driven molecular discovery: from predictions to measurements and back

Brent Koscher, Richard B. Canty, Matthew A. McDonald, Kevin P. Greenman, Charles J. McGill, Camille L. Bilodeau, Wengong Jin, Haoyang Wu, Florence H. Vermeire, Brooke Jin, Travis Hart, Timothy Kulesza, Shih-Cheng Li, Tommi S. Jaakkola, Regina Barzilay, Rafael Gómez-Bombarelli, William H. Green, Klavs F Jensen

Version 1 posted 13 April 2023

2,165

Downloads

6

Citations

Theoretical and Computational Chemistry

Working Paper

Iterative Experimental Design Based on Active Machine Learning Reduces the Experimental Burden Associated with Reaction Screening

Natalie Eyke, William H. Green, Klavs F. Jensen

Version 1 posted 18 June 2020

1,067

Downloads

Analytical Chemistry

Working Paper

RDChiral: An RDKit Wrapper for Handling Stereochemistry in Retrosynthetic Template Extraction and Application

Connor W. Coley, William H. Green, Klavs F. Jensen

Version 1 posted 05 April 2019

2,245

Downloads

Theoretical and Computational Chemistry

Working Paper

Multitask Prediction of Site Selectivity in Aromatic C-H Functionalization Reactions

Thomas J. Struble, Connor W. Coley, Klavs F. Jensen

Version 1 posted 28 August 2019

1,178

Downloads

1

Citations

Catalysis

Working Paper

Roadmap to Pharmaceutically Relevant Reactivity Models Leveraging High-Throughput Experimentation

Jessica Xu, Dipannita Kalyani, Thomas Struble, Spencer Dreher, Shane Krska, Stephen L. Buchwald, Klavs F. Jensen

Version 1 posted 19 September 2022

2,496

Downloads

9

Citations

Analytical Chemistry

Working Paper

Open-Source Chromatographic Data Analysis for Reaction Optimization and Screening

Christian P. Haas, Maximilian Lübbesmeyer, Edward H. Jin, Matthew A. McDonald, Brent A. Koscher, Nicolas Guimond, Laura Di Rocco, Henning Kayser, Samuel Leweke, Sebastian Niedenführ, Rachel Nicholls, Emily Greeves, David M. Barber, Julius Hillenbrand, Giulio Volpin, Klavs F. Jensen

Version 2 posted 03 February 2023

1,659

Downloads

Refine Search

13 results in Klavs F Jensen in Authors: Klavs F Jensen

Regio-Selectivity Prediction with a Machine-Learned Reaction Representation and On-the-Fly Quantum Mechanical Descriptors

Data Augmentation and Pretraining for Template-Based Retrosynthetic Prediction in Computer-Aided Synthesis Planning

Machine Learned Prediction of Reaction Template Applicability for Data-Driven Retrosynthetic Predictions of Energetic Materials

Analyzing Learned Molecular Representations for Property Prediction

Autonomous, multi-property-driven molecular discovery: from predictions to measurements and back

Iterative Experimental Design Based on Active Machine Learning Reduces the Experimental Burden Associated with Reaction Screening

RDChiral: An RDKit Wrapper for Handling Stereochemistry in Retrosynthetic Template Extraction and Application

Multitask Prediction of Site Selectivity in Aromatic C-H Functionalization Reactions

Roadmap to Pharmaceutically Relevant Reactivity Models Leveraging High-Throughput Experimentation

Open-Source Chromatographic Data Analysis for Reaction Optimization and Screening

13 results in Authors: Klavs F Jensen