Esben Jannik Bjerrum

A de novo molecular generation method using latent vector based generative adversarial network

Oleksii Prykhodko, Simon Johansson, Panagiotis-Christos Kotsias et al. · Journal of Cheminformatics · 2019 · 403 citations · Full text

Randomized SMILES strings improve the quality of molecular generative models

Josep Arús‐Pous, Simon Johansson, Oleksii Prykhodko et al. · Journal of Cheminformatics · 2019 · 378 citations · Full text

AiZynthFinder: a fast, robust and flexible open-source software for retrosynthetic planning

Samuel Genheden, Amol Thakkar, Veronika Chadimová et al. · Journal of Cheminformatics · 2020 · 334 citations · Full text

Artificial Intelligence, Engineering, Reaction Templates +30

SMILES Enumeration as Data Augmentation for Neural Network Modeling of Molecules

Esben Jannik Bjerrum · arXiv (Cornell University) · 2017 · 300 citations · Full text

Engineering, Machine Learning, Unique Molecule +19

Chemformer: a pre-trained transformer for computational chemistry

Ross Irwin, Spyridon Dimitriadis, Jiazhen He et al. · Machine Learning Science and Technology · 2021 · 247 citations · Full text

Engineering, Machine Learning, Molecular Biology +16