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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

638

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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

336

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1

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Theoretical and Computational Chemistry

Working Paper

Transformer Neural Network for Structure Constrained Molecular Optimization

Jiazhen He, Felix Mattsson, Marcus Forsberg, Esben Jannik Bjerrum, Ola Engkvist, eva nittinger, Christian Tyrchan, Werngard Czechtizky

478

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1

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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

1,854

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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

264

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Theoretical and Computational Chemistry

Working Paper

Retrosynthetic Accessibility Score (RAscore) - Rapid Machine Learned Synthesizability Classification from AI Driven Retrosynthetic Planning

Amol Thakkar, Veronika Chadimova, Esben Jannik Bjerrum, Ola Engkvist, Jean-Louis Reymond

684

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2

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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

481

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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

537

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1

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Analytical Chemistry

Working Paper

Randomized SMILES Strings Improve the Quality of Molecular Generative Models

Josep Arús-Pous, Simon Viet Johansson, Oleksii Prykhodko, Esben Jannik Bjerrum, Christian Tyrchan, Jean-Louis Reymond, Hongming Chen, Ola Engkvist

1,650

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1

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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

1,313

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21 results in Esben Jannik Bjerrum in Authors: Esben Jannik Bjerrum

Practical Notes on Building Molecular Graph Generative Models

View abstract keyboard_arrow_down

Clustering of Synthetic Routes Using Tree Edit Distance

View abstract keyboard_arrow_down

Transformer Neural Network for Structure Constrained Molecular Optimization

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

Retrosynthetic Accessibility Score (RAscore) - Rapid Machine Learned Synthesizability Classification from AI Driven Retrosynthetic Planning

View abstract keyboard_arrow_down

Transformer Neural Network-Based Molecular Optimization Using General Transformations

View abstract keyboard_arrow_down

Artificial Applicability Labels for Improving Policies in Retrosynthesis Prediction

View abstract keyboard_arrow_down

Randomized SMILES Strings Improve the Quality of Molecular Generative Models

View abstract keyboard_arrow_down

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

View abstract keyboard_arrow_down

21 results in Authors: Esben Jannik Bjerrum