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Theoretical and Computational Chemistry

Working Paper

RandomNets Improve Neural Network Regression Performance via Implicit Ensembling

Esben Jannik Bjerrum

Version 1 posted 24 December 2024

9

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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

Version 1 posted 15 June 2021

376

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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

1,049

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2

Citations

Theoretical and Computational Chemistry

Working Paper

Data Driven Estimation of Molecular Log-Likelihood using Fingerprint Key Counting

Esben Jannik Bjerrum

Version 1 posted 10 April 2024

294

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Theoretical and Computational Chemistry

Working Paper

Python-Based Interactive RDKit Molecule Editing with rdEditor

Esben Jannik Bjerrum, Kovas Palunas, Janosch Menke

Version 1 posted 06 March 2024

929

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1

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Theoretical and Computational Chemistry

Working Paper

Metis - A Python-Based User Interface to Collect Expert Feedback for Generative Chemistry Models

Janosch Menke, Yasmine Nahal, Esben Jannik Bjerrum, Mikhail Kabeshov, Samuel Kaski, Ola Engkvist

Version 1 posted 14 May 2024

1,262

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1

Citations

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

Version 4 posted 23 September 2019

2,089

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Theoretical and Computational Chemistry

Working Paper

AiZynthFinder: A Fast Robust and Flexible Open-Source Software for Retrosynthetic Planning

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

Version 1 posted 15 June 2020

2,545

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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

Version 3 posted 21 April 2020

1,852

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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

Version 2 posted 29 October 2020

1,893

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1

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26 results in Esben Jannik Bjerrum in Authors: Esben Jannik Bjerrum

RandomNets Improve Neural Network Regression Performance via Implicit Ensembling

Fast Prediction of Distances Between Synthetic Routes with Deep Learning

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

Data Driven Estimation of Molecular Log-Likelihood using Fingerprint Key Counting

Python-Based Interactive RDKit Molecule Editing with rdEditor

Metis - A Python-Based User Interface to Collect Expert Feedback for Generative Chemistry Models

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

AiZynthFinder: A Fast Robust and Flexible Open-Source Software for Retrosynthetic Planning

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

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

26 results in Authors: Esben Jannik Bjerrum