Defining and Exploring Chemical Spaces

by Coley, Connor Wilson
Published 2021

Molecular Representation: Going Long on Fingerprints

by Pattanaik, Lagnajit, Coley, Connor Wilson
Published 2021

Multitask prediction of site selectivity in aromatic C-H functionalization reactions

by Struble, Thomas J, Coley, Connor Wilson, Jensen, Klavs F
Published 2020

Predicting organic reaction outcomes with weisfeiler-lehman network

by Jin, Wengong, Coley, Connor Wilson, Barzilay, Regina, Jaakkola, Tommi S
Published 2021

Machine learning modeling of family wide enzyme-substrate specificity screens

by Goldman, Samuel, Das, Ria, Yang, Kevin K, Coley, Connor Wilson
Published 2022

Machine learned prediction of reaction template applicability for data-driven retrosynthetic predictions of energetic materials

by Fortunato, Michael E, Coley, Connor Wilson, Barnes, Brian C, Jensen, Klavs F
Published 2021

Computer-Assisted Retrosynthesis Based on Molecular Similarity

by Coley, Connor Wilson, Rogers, Luke, Green Jr, William H, Jensen, Klavs F
Published 2018

Convolutional Embedding of Attributed Molecular Graphs for Physical Property Prediction

by Coley, Connor Wilson, Barzilay, Regina, Green Jr, William H, Jaakkola, Tommi S, Jensen, Klavs F
Published 2018

Optimum catalyst selection over continuous and discrete process variables with a single droplet microfluidic reaction platform

by Baumgartner, Lorenz, Coley, Connor Wilson, Reizman, Brandon Jacob, Gao, Kevin Wu, Jensen, Klavs F
Published 2018

EHreact: Extended Hasse Diagrams for the Extraction and Scoring of Enzymatic Reaction Templates

by Heid, Esther, Goldman, Samuel, Sankaranarayanan, Karthik, Coley, Connor Wilson, Flamm, Christoph, Green Jr, William H
Published 2021

Combining retrosynthesis and mixed-integer optimization for minimizing the chemical inventory needed to realize a WHO essential medicines list

by Gao, Hanyu, Coley, Connor Wilson, Struble, Thomas J, Li, Linyan, Qian, Yujie, Green Jr, William H, Jensen, Klavs F
Published 2020

Prediction of Organic Reaction Outcomes Using Machine Learning

by Coley, Connor W., Barzilay, Regina, Jaakkola, Tommi S., Green, William H., Jensen, Klavs F., Coley, Connor Wilson, Jaakkola, Tommi S., Green, William H., Jensen, Klavs F.
Published 2017

BigSMILES: A Structurally-Based Line Notation for Describing Macromolecules

by Lin, Tzyy-Shyang, Coley, Connor Wilson, Mochigase, Hidenobu, Beech, Haley K., Wang, Wencong, Wang, Zi, Woods, Eliot, Craig, Stephen L., Johnson, Jeremiah A., Kalow, Julia A., Jensen, Klavs F, Olsen, Bradley D
Published 2020