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Biological and Medicinal Chemistry

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Theoretical and Computational Chemistry

(3)

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Machine Learning Techniques

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3 results in Keywords: Machine Learning Techniques

Theoretical and Computational Chemistry

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

2,159

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2

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Theoretical and Computational Chemistry

Extracting Knowledge from DFT: Experimental Band Gap Predictions Through Ensemble Learning

Taylor Sparks, Steven Kauwe, Taylor Welker

Version 1 posted 23 October 2018

1,000

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1

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Theoretical and Computational Chemistry

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

Wengong Jin, Regina Barzilay, Tommi S Jaakkola

Version 1 posted 13 June 2019

1,317

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3

Citations