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21 results in Authors: Esben Jannik Bjerrum

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

687

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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

772

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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

1,951

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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

1,699

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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

465

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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

687

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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

1,692

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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

566

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Theoretical and Computational Chemistry

Working Paper

Graph Networks for Molecular Design

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

2,171

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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

326

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

Practical Notes on Building Molecular Graph Generative Models

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

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

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

Clustering of Synthetic Routes Using Tree Edit Distance

Transformer Neural Network for Structure Constrained Molecular Optimization

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

Artificial Applicability Labels for Improving Policies in Retrosynthesis Prediction

Graph Networks for Molecular Design

Fast Prediction of Distances Between Synthetic Routes with Deep Learning

21 results in Authors: Esben Jannik Bjerrum