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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

554

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1

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Theoretical and Computational Chemistry

Working Paper

Practical Notes on Building Molecular Graph Generative Models

Rocío Mercado, Tobias Rastemo, Edvard Lindelöf, Günter Klambauer, Ola Engkvist, Hongming Chen, Esben Jannik Bjerrum

669

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Analytical Chemistry

Working Paper

Fast Prediction of Distances Between Synthetic Routes with Deep Learning

Samuel Genheden, Ola Engkvist, Esben Jannik Bjerrum

300

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Theoretical and Computational Chemistry

Working Paper

Transformer Neural Network-Based Molecular Optimization Using General Transformations

Jiazhen He, Eva Nittinger, Christian Tyrchan, Werngard Czechtizky, Atanas Patronov, Esben Jannik Bjerrum, Ola Engkvist

615

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Theoretical and Computational Chemistry

Working Paper

Clustering of Synthetic Routes Using Tree Edit Distance

Samuel Genheden, Ola Engkvist, Esben Jannik Bjerrum

416

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1

Citations

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

789

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1

Citations

Theoretical and Computational Chemistry

Working Paper

Molecular Optimization by Capturing Chemist’s Intuition Using Deep Neural Networks

Jiazhen He, huifang you, Emil Sandström, eva nittinger, Esben Jannik Bjerrum, Christian Tyrchan, Werngard Czechtizky, Ola Engkvist

1,405

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Theoretical and Computational Chemistry

Working Paper

A De Novo Molecular Generation Method Using Latent Vector Based Generative Adversarial Network

Oleksii Prykhodko, Simon Viet Johansson, Panagiotis-Christos Kotsias, Josep Arús-Pous, Esben Jannik Bjerrum, Ola Engkvist, Hongming Chen

1,890

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Theoretical and Computational Chemistry

Working Paper

Improved Selection of Rare Reactions in Template-Based Retrosynthesis Predictions

Mads Koerstz, Samuel Genheden, Ola Engkvist, Jan H. Jensen, Esben Jannik Bjerrum

319

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Theoretical and Computational Chemistry

Working Paper

‘Ring Breaker’: Neural Network Driven Synthesis Prediction of the Ring System Chemical Space

Amol Thakkar, Nidhal Selmi, Jean-Louis Reymond, Ola Engkvist, Esben Jannik Bjerrum

1,653

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27 results in Esben Bjerrum in Authors: Esben Bjerrum

Artificial Applicability Labels for Improving Policies in Retrosynthesis Prediction

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Practical Notes on Building Molecular Graph Generative Models

View abstract keyboard_arrow_down

Fast Prediction of Distances Between Synthetic Routes with Deep Learning

View abstract keyboard_arrow_down

Transformer Neural Network-Based Molecular Optimization Using General Transformations

View abstract keyboard_arrow_down

Clustering of Synthetic Routes Using Tree Edit Distance

View abstract keyboard_arrow_down

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

View abstract keyboard_arrow_down

Molecular Optimization by Capturing Chemist’s Intuition Using Deep Neural Networks

View abstract keyboard_arrow_down

A De Novo Molecular Generation Method Using Latent Vector Based Generative Adversarial Network

View abstract keyboard_arrow_down

Improved Selection of Rare Reactions in Template-Based Retrosynthesis Predictions

View abstract keyboard_arrow_down

‘Ring Breaker’: Neural Network Driven Synthesis Prediction of the Ring System Chemical Space

View abstract keyboard_arrow_down

27 results in Authors: Esben Bjerrum