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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

777

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1

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Theoretical and Computational Chemistry

Working Paper

Artificial Applicability Labels for Improving Policies in Retrosynthesis Prediction

Esben Jannik Bjerrum, Amol Thakkar, Ola Engkvist

Version 1 posted 11 May 2020

600

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1

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Theoretical and Computational Chemistry

Working Paper

Data Augmentation and Pretraining for Template-Based Retrosynthetic Prediction in Computer-Aided Synthesis Planning

Michael Fortunato, Connor W. Coley, Brian Barnes, Klavs F. Jensen

Version 1 posted 07 February 2020

1,006

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1

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Theoretical and Computational Chemistry

Working Paper

Balancing Data on Proteochemometrics Activity Classification

Angela Lopez-del Rio, Sergio Picart, Alexandre Perera-Lluna

Version 1 posted 27 January 2021

294

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Polymer Science

Working Paper

Augmenting Polymer Datasets by Iterative Rearrangement

Stanley Lo, Martin Seifrid, Théophile Gaudin, Alán Aspuru-Guzik

Version 1 posted 30 November 2022

584

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Theoretical and Computational Chemistry

Working Paper

Levenshtein Augmentation Improves Performance of SMILES Based Deep-Learning Synthesis Prediction

Dean Sumner, Jiazhen He, Amol Thakkar, Ola Engkvist, Esben Jannik Bjerrum

Version 2 posted 06 July 2020

996

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2

Citations

Theoretical and Computational Chemistry

Working Paper

Data augmentation strategies to improve reaction yield predictions and estimate uncertainty

Philippe Schwaller, Alain C. Vaucher, Teodoro Laino, Jean-Louis Reymond

Version 1 posted 26 November 2020

2,107

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10

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Theoretical and Computational Chemistry

Working Paper

SMILES-Based Deep Generative Scaffold Decorator for De-Novo Drug Design

Josep Arús-Pous, Atanas Patronov, Esben Jannik Bjerrum, Christian Tyrchan, Jean-Louis Reymond, Hongming Chen, Ola Engkvist

Version 1 posted 21 January 2020

2,206

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2

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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

478

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2

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Theoretical and Computational Chemistry

Review

Deep learning for low-data drug discovery: hurdles and opportunities

Derek van Tilborg, Helena Brinkmann, Emanuele Criscuolo, Luke Rossen, Rıza Özçelik, Francesca Grisoni

Version 1 posted 25 January 2024

1,282

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2

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Refine Search

13 results in Data Augmentation in Keywords: Data Augmentation

Machine Learned Prediction of Reaction Template Applicability for Data-Driven Retrosynthetic Predictions of Energetic Materials

Artificial Applicability Labels for Improving Policies in Retrosynthesis Prediction

Data Augmentation and Pretraining for Template-Based Retrosynthetic Prediction in Computer-Aided Synthesis Planning

Balancing Data on Proteochemometrics Activity Classification

Augmenting Polymer Datasets by Iterative Rearrangement

Levenshtein Augmentation Improves Performance of SMILES Based Deep-Learning Synthesis Prediction

Data augmentation strategies to improve reaction yield predictions and estimate uncertainty

SMILES-Based Deep Generative Scaffold Decorator for De-Novo Drug Design

Improving Molecular Design by Stochastic Iterative Target Augmentation

Deep learning for low-data drug discovery: hurdles and opportunities

13 results in Keywords: Data Augmentation