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6 results in Authors: Tommi S. Jaakkola

Chemical Engineering and Industrial Chemistry

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

1,972

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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

1,980

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Theoretical and Computational Chemistry

Working Paper

Improving Molecular Design by Stochastic Iterative Target Augmentation

Kevin Yang, Wengong Jin, Kyle Swanson, Regina Barzilay, Tommi S Jaakkola

Version 1 posted 12 February 2020

470

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Theoretical and Computational Chemistry

Working Paper

Multi-Resolution Autoregressive Graph-to-Graph Translation for Molecules

Wengong Jin, Regina Barzilay, Tommi S Jaakkola

Version 1 posted 13 June 2019

1,220

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Theoretical and Computational Chemistry

Working Paper

Path-Augmented Graph Transformer Network

Benson Chen, Regina Barzilay, Tommi S Jaakkola

Version 1 posted 04 June 2019

677

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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

1,553

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6 results in Tommi S. Jaakkola in Authors: Tommi S. Jaakkola

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

Analyzing Learned Molecular Representations for Property Prediction

Improving Molecular Design by Stochastic Iterative Target Augmentation

Multi-Resolution Autoregressive Graph-to-Graph Translation for Molecules

Path-Augmented Graph Transformer Network

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

6 results in Authors: Tommi S. Jaakkola