Esben Jannik Bjerrum

Scania (Sweden) — Sweden

Computer Science · Physical Sciences

31h-index4.6kcitations134works2.82yr avg
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Research Topics

Computational Drug Discovery Methods(98), Machine Learning in Materials Science(86), Chemical Synthesis and Analysis(35), Analytical Chemistry and Chromatography(15), Protein Structure and Dynamics(12)

Publications134 total

RandomNets Improve Neural Network Regression Performance via Implicit Ensembling
2024Open Access
Metis: a python-based user interface to collect expert feedback for generative chemistry models
Journal of Cheminformatics·2024· 5 citedOpen Access
Metis - A Python-Based User Interface to Collect Expert Feedback for GenerativeChemistry Models
2024· 1 citedOpen Access
Data Driven Estimation of Molecular Log-Likelihood using Fingerprint Key Counting
2024· 1 citedOpen Access
Python-Based Interactive RDKit Molecule Editing with rdEditor
2024· 7 citedOpen Access
Scikit-Mol brings cheminformatics to Scikit-Learn
2023· 13 citedOpen Access
Faster and more diverse de novo molecular optimization with double-loop reinforcement learning using augmented SMILES
Journal of Computer-Aided Molecular Design·2023· 18 cited
Human-in-the-loop assisted de novo molecular design
Journal of Cheminformatics·2022· 33 citedOpen Access
Autonomous Drug Design with Multi-Armed Bandits
2022 IEEE International Conference on Big Data (Big Data)·2022· 4 cited
Faster and more diverse de novo molecular optimization with double-loop reinforcement learning using augmented SMILES
arXiv (Cornell University)·2022· 6 citedOpen Access
rxnutils – A Cheminformatics Python Library for Manipulating Chemical Reaction Data
2022· 11 citedOpen Access
Human-in-the-loop assisted de novo molecular design
2022Open Access
Autonomous Drug Design with Multi-Armed Bandits
arXiv (Cornell University)·2022· 3 citedOpen Access
Using Active Learning to Develop Machine Learning Models for Reaction Yield Prediction
Molecular Informatics·2022· 20 cited
Author response for "PaRoutes: towards a framework for benchmarking retrosynthesis route predictions"
2022
Author response for "PaRoutes: towards a framework for benchmarking retrosynthesis route predictions"
2022
Transformer-based molecular optimization beyond matched molecular pairs
Journal of Cheminformatics·2022· 77 citedOpen Access
PaRoutes: a framework for benchmarking retrosynthesis route predictions
2022· 6 citedOpen Access
Fast prediction of distances between synthetic routes with deep learning
Machine Learning Science and Technology·2022· 16 citedOpen Access
PaRoutes: towards a framework for benchmarking retrosynthesis route predictions
Digital Discovery·2022· 47 citedOpen Access
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Frequent Co-authors

Ola Engkvist(33), Hongming Chen(14), Christian Tyrchan(11), Jean‐Louis Reymond(11), Amol Thakkar(9), Josep Arús‐Pous(8), Samuel Genheden(8), Jiazhen He(8), Simon Johansson(6), Rocío Mercado(6), Atanas Patronov(5), Thierry Kogej(5), Tobias Rastemo(5), Edvard Lindelöf(5), Günter Klambauer(5), Eva Nittinger(5), Werngard Czechtizky(5), Oleksii Prykhodko(4), Veronika Chadimová(4), Panagiotis-Christos Kotsias(3)