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Theoretical and Computational Chemistry

Working Paper

Dataset Bias in the Natural Sciences: A Case Study in Chemical Reaction Prediction and Synthesis Design

Ryan-Rhys Griffiths, Philippe Schwaller, Alpha Lee

Version 1 posted 21 November 2018

1,426

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3

Citations

Organic Chemistry

Working Paper

What Is Discoverable and Why We Need Diversity in Science

Andrei Yudin

Version 1 posted 08 June 2020

632

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Theoretical and Computational Chemistry

Working Paper

Mapping the Space of Chemical Reactions using Attention-Based Neural Networks

Philippe Schwaller, Daniel Probst, Alain C. Vaucher, Vishnu H Nair, David Kreutter, Teodoro Laino, Jean-Louis Reymond

Version 4 posted 11 December 2020

5,249

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Chemical Education

Working Paper

The Mechanisms App: Electron-Pushing Formalism as a Software System

Julia Winter, Sarah E. Wegwerth, Gianna J. Manchester, Michael Wentzel, Michael J. Evans, James E. Kabrhel, Lawrence J. Yee

Version 1 posted 05 March 2020

937

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Chemical Education

Working Paper

The Mechanisms App: Development of a New Learning Tool for Active Learning in Organic Chemistry

Julia Winter, Sarah E. Wegwerth, Brittland K. DeKorver, Layne A. Morsch, Dane DeSutter, Lawrence M. Goldman, Lauren Reutenauer

Version 1 posted 01 March 2019

970

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Theoretical and Computational Chemistry

Working Paper

Unsupervised Attention-Guided Atom-Mapping

Philippe Schwaller, Benjamin Hoover, Jean-Louis Reymond, Hendrik Strobelt, Teodoro Laino

Version 1 posted 14 May 2020

3,558

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9

Citations

Materials Science

Working Paper

Symmetry Breaking and the Turn-On Fluorescence of Small, Highly Strained Carbon Nanohoops

Terri Lovell, Curtis Colwell, Lev N. Zakharov, Ramesh Jasti

Version 1 posted 14 January 2019

962

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Organic Chemistry

Working Paper

Green Light Powered Molecular State Motor Enabling Eight-Shaped Unidirectional Rotation

Aaron Gerwien, Peter Mayer, Henry Dube

Version 1 posted 15 July 2019

1,115

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Chemical Education

Working Paper

1H NMR Spectrum: A Team-Based Tabletop Game for Molecular Structure Elucidation

Zachary Thammavongsy, Michael A. Morris, Renee Link

Version 2 posted 02 November 2020

1,147

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Theoretical and Computational Chemistry

Working Paper

Molecular Transformer – A Model for Uncertainty-Calibrated Chemical Reaction Prediction

Philippe Schwaller, Teodoro Laino, Theophile Gaudin, Peter Bolgar, Costas Bekas, Alpha A. Lee

Version 2 posted 30 May 2019

3,364

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1

Citations

Refine Search

49 results in organic chemistry in Keywords: organic chemistry

Dataset Bias in the Natural Sciences: A Case Study in Chemical Reaction Prediction and Synthesis Design

What Is Discoverable and Why We Need Diversity in Science

Mapping the Space of Chemical Reactions using Attention-Based Neural Networks

The Mechanisms App: Electron-Pushing Formalism as a Software System

The Mechanisms App: Development of a New Learning Tool for Active Learning in Organic Chemistry

Unsupervised Attention-Guided Atom-Mapping

Symmetry Breaking and the Turn-On Fluorescence of Small, Highly Strained Carbon Nanohoops

Green Light Powered Molecular State Motor Enabling Eight-Shaped Unidirectional Rotation

1H NMR Spectrum: A Team-Based Tabletop Game for Molecular Structure Elucidation

Molecular Transformer – A Model for Uncertainty-Calibrated Chemical Reaction Prediction

49 results in Keywords: organic chemistry