Search

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

1,098

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

2,427

Downloads

Theoretical and Computational Chemistry

Working Paper

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

1,262

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

791

Downloads

1

Citations

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

1,190

Downloads

1

Citations

Theoretical and Computational Chemistry

Working Paper

A Graph-Convolutional Neural Network Model for the Prediction of Chemical Reactivity

Connor W. Coley, Wengong Jin, Luke Rogers, Timothy F. Jamison, Tommi S Jaakkola, William H. Green, Regina Barzilay, Klavs F. Jensen

Version 1 posted 04 October 2018

1,577

Downloads

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

1,017

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

2,105

Downloads

2

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

1,841

Downloads

Polymer Science

Working Paper

CRIPT: A Scalable Polymer Material Data Structure

Dylan Walsh, Weizhong Zou, Ludwig Schneider, Reid Mello, Michael Deagen, Joshua Mysona, Tzyy-Shyang Lin, Juan de Pablo, Klavs Jensen, Debra Audus, Bradley Olsen

Version 1 posted 15 September 2022

996

Downloads

2

Citations

Refine Search

17 results in Klavs Jensen in Authors: Klavs Jensen

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

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

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

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

A Graph-Convolutional Neural Network Model for the Prediction of Chemical Reactivity

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

Analyzing Learned Molecular Representations for Property Prediction

Open-Source Chromatographic Data Analysis for Reaction Optimization and Screening

CRIPT: A Scalable Polymer Material Data Structure

17 results in Authors: Klavs Jensen