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18 results in Esben Jannik Bjerrum

Theoretical and Computational Chemistry

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

607

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Theoretical and Computational Chemistry

Practical Notes on Building Molecular Graph Generative Models

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

559

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Theoretical and Computational Chemistry

Datasets and Their Influence on the Development of Computer Assisted Synthesis Planning Tools in the Pharmaceutical Domain

Amol Thakkar, Thierry Kogej, Jean-Louis Reymond, Ola Engkvist, Esben Jannik Bjerrum

1,063

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Theoretical and Computational Chemistry

Artificial Applicability Labels for Improving Policies in Retrosynthesis Prediction

Esben Jannik Bjerrum, Amol Thakkar, Ola Engkvist

499

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Theoretical and Computational Chemistry

‘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

1,525

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Theoretical and Computational Chemistry

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

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

569

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Theoretical and Computational Chemistry

Direct Steering of de novo Molecular Generation using Descriptor Conditional Recurrent Neural Networks (cRNNs)

Panagiotis-Christos Kotsias, Josep Arús-Pous, Hongming Chen, Ola Engkvist, Christian Tyrchan, Esben Jannik Bjerrum

1,812

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Theoretical and Computational Chemistry

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

1,725

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Theoretical and Computational Chemistry

Graph Networks for Molecular Design

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

1,402

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Theoretical and Computational Chemistry

Clustering of Synthetic Routes Using Tree Edit Distance

Samuel Genheden, Ola Engkvist, Esben Jannik Bjerrum

248

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18 results in Esben Jannik Bjerrum

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

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Practical Notes on Building Molecular Graph Generative Models

View abstract keyboard_arrow_down

Datasets and Their Influence on the Development of Computer Assisted Synthesis Planning Tools in the Pharmaceutical Domain

View abstract keyboard_arrow_down

Artificial Applicability Labels for Improving Policies in Retrosynthesis Prediction

View abstract keyboard_arrow_down

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

View abstract keyboard_arrow_down

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

View abstract keyboard_arrow_down

Direct Steering of de novo Molecular Generation using Descriptor Conditional Recurrent Neural Networks (cRNNs)

View abstract keyboard_arrow_down

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

View abstract keyboard_arrow_down

Graph Networks for Molecular Design

View abstract keyboard_arrow_down

Clustering of Synthetic Routes Using Tree Edit Distance

View abstract keyboard_arrow_down