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Theoretical and Computational Chemistry

Working Paper

Neural Scaling of Deep Chemical Models

Nathan Frey, Ryan Soklaski, Simon Axelrod, Siddharth Samsi, Rafael Gomez-Bombarelli, Connor Coley, Vijay Gadepally

Version 1 posted 16 May 2022

6,840

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12

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Polymer Science

Working Paper

Molecular Signatures of the Glass Transition in Polymers

Tianyi Jin, Connor Coley, Alfredo Alexander-Katz

Version 1 posted 04 May 2022

435

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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

2,497

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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

2,139

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2

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

1,584

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Theoretical and Computational Chemistry

Working Paper

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

Esther Heid, Samuel Goldman, Karthik Sankaranarayanan, Connor W. Coley, Christoph Flamm, William H. Green

Version 2 posted 23 September 2021

499

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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

1,321

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1

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Materials Chemistry

Working Paper

A High-Throughput Platform for Efficient Exploration of Functional polypeptides Chemical Space

Guangqi Wu, Haisen Zhou, Jun Zhang, Zi-you Tian, Xingyi Liu, Shuo Wang, Connor Coley, Hua Lu

Version 2 posted 05 August 2022

982

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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

819

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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

1,215

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1

Citations

Refine Search

21 results in Connor Coley in Authors: Connor Coley

Neural Scaling of Deep Chemical Models

Molecular Signatures of the Glass Transition in Polymers

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

Analyzing Learned Molecular Representations for Property Prediction

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

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

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

A High-Throughput Platform for Efficient Exploration of Functional polypeptides Chemical Space

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

21 results in Authors: Connor Coley