Esben Jannik Bjerrum

30 papers B 1Journal 27Unranked 2

Year	Rank	Type	Title / Venue / Authors
2024	J	`jnl`	Metis: a python-based user interface to collect expert feedback for generative chemistry models. J. Cheminformatics Janosch Menke, Yasmine Nahal, Esben Jannik Bjerrum, Mikhail Kabeshov, Samuel Kaski, Ola Engkvist
2023	J	`jnl`	Faster and more diverse de novo molecular optimization with double-loop reinforcement learning using augmented SMILES. J. Comput. Aided Mol. Des. Esben Jannik Bjerrum, Christian Margreitter, Thomas Blaschke, Simona Kolarova, Raquel Lopez-Rios de Castro
2022	B	`conf`	Autonomous Drug Design with Multi-Armed Bandits. IEEE Big Data Hampus Gummesson Svensson, Esben Jannik Bjerrum, Christian Tyrchan, Ola Engkvist, Morteza Haghir Chehreghani
2022	J	`jnl`	Autonomous Drug Design with Multi-armed Bandits. CoRR Hampus Gummesson Svensson, Esben Jannik Bjerrum, Christian Tyrchan, Ola Engkvist, Morteza Haghir Chehreghani
2022	J	`jnl`	Chemformer: a pre-trained transformer for computational chemistry. Mach. Learn. Sci. Technol. Ross Irwin, Spyridon Dimitriadis, Jiazhen He, Esben Jannik Bjerrum
2022	J	`jnl`	Exploring Graph Traversal Algorithms in Graph-Based Molecular Generation. J. Chem. Inf. Model. Rocío Mercado, Esben Jannik Bjerrum, Ola Engkvist
2022	J	`jnl`	Fast prediction of distances between synthetic routes with deep learning. Mach. Learn. Sci. Technol. Samuel Genheden, Ola Engkvist, Esben Jannik Bjerrum
2022	J	`jnl`	Faster and more diverse de novo molecular optimization with double-loop reinforcement learning using augmented SMILES. CoRR Esben Jannik Bjerrum, Christian Margreitter, Thomas Blaschke, Raquel Lopez-Rios de Castro
2022	J	`jnl`	Human-in-the-loop assisted de novo molecular design. J. Cheminformatics Iiris Sundin, Alexey Voronov, Haoping Xiao, Kostas Papadopoulos, Esben Jannik Bjerrum, Markus Heinonen, Atanas Patronov, Samuel Kaski, Ola Engkvist
2022	J	`jnl`	LibINVENT: Reaction-based Generative Scaffold Decoration for J. Chem. Inf. Model. Vendy Fialková, Jiaxi Zhao, Kostas Papadopoulos, Ola Engkvist, Esben Jannik Bjerrum, Thierry Kogej, Atanas Patronov
2022	J	`jnl`	Transformer-based molecular optimization beyond matched molecular pairs. J. Cheminformatics Jiazhen He, Eva Nittinger, Christian Tyrchan, Werngard Czechtizky, Atanas Patronov, Esben Jannik Bjerrum, Ola Engkvist
2021	J	`jnl`	Artificial applicability labels for improving policies in retrosynthesis prediction. Mach. Learn. Sci. Technol. Esben Jannik Bjerrum, Amol Thakkar, Ola Engkvist
2021	J	`jnl`	Clustering of Synthetic Routes Using Tree Edit Distance. J. Chem. Inf. Model. Samuel Genheden, Ola Engkvist, Esben Jannik Bjerrum
2021	J	`jnl`	Graph networks for molecular design. Mach. Learn. Sci. Technol. Rocío Mercado, Tobias Rastemo, Edvard Lindelöf, Günter Klambauer, Ola Engkvist, Hongming Chen, Esben Jannik Bjerrum
2021	J	`jnl`	Molecular optimization by capturing chemist's intuition using deep neural networks. J. Cheminformatics Jiazhen He, Huifang You, Emil Sandström, Eva Nittinger, Esben Jannik Bjerrum, Christian Tyrchan, Werngard Czechtizky, Ola Engkvist
2020	J	`jnl`	AiZynthFinder: a fast, robust and flexible open-source software for retrosynthetic planning. J. Cheminformatics Samuel Genheden, Amol Thakkar, Veronika Chadimová, Jean-Louis Reymond, Ola Engkvist, Esben Jannik Bjerrum
2020	J	`jnl`	Direct steering of de novo molecular generation with descriptor conditional recurrent neural networks. Nat. Mach. Intell. Panagiotis-Christos Kotsias, Josep Arús-Pous, Hongming Chen, Ola Engkvist, Christian Tyrchan, Esben Jannik Bjerrum
2020	J	`jnl`	SMILES-based deep generative scaffold decorator for de-novo drug design. J. Cheminformatics Josep Arús-Pous, Atanas Patronov, Esben Jannik Bjerrum, Christian Tyrchan, Jean-Louis Reymond, Hongming Chen, Ola Engkvist
2019	J	`jnl`	A de novo molecular generation method using latent vector based generative adversarial network. J. Cheminformatics Oleksii Prykhodko, Simon Johansson, Panagiotis-Christos Kotsias, Josep Arús-Pous, Esben Jannik Bjerrum, Ola Engkvist, Hongming Chen
2019	J	`jnl`	De Novo Molecular Design by Combining Deep Autoencoder Recurrent Neural Networks with Generative Topographic Mapping. J. Chem. Inf. Model. Boris Sattarov, Igor I. Baskin, Dragos Horvath, Gilles Marcou, Esben Jannik Bjerrum, Alexandre Varnek
2019	—	`conf`	Improving Deep Generative Models with Randomized SMILES. ICANN (Workshop) Josep Arús-Pous, Simon Johansson, Oleksii Prykhodko, Esben Jannik Bjerrum, Christian Tyrchan, Jean-Louis Reymond, Hongming Chen, Ola Engkvist
2019	—	`conf`	Neural Network Guided Tree-Search Policies for Synthesis Planning. ICANN (Workshop) Amol Thakkar, Esben Jannik Bjerrum, Ola Engkvist, Jean-Louis Reymond
2019	J	`jnl`	Randomized SMILES strings improve the quality of molecular generative models. J. Cheminformatics Josep Arús-Pous, Simon Johansson, Oleksii Prykhodko, Esben Jannik Bjerrum, Christian Tyrchan, Jean-Louis Reymond, Hongming Chen, Ola Engkvist
2018	J	`jnl`	Improving Chemical Autoencoder Latent Space and Molecular De novo Generation Diversity with Heteroencoders. CoRR Esben Jannik Bjerrum
2017	J	`jnl`	Data Augmentation of Spectral Data for Convolutional Neural Network (CNN) Based Deep Chemometrics. CoRR Esben Jannik Bjerrum, Mads Glahder, Thomas Skov
2017	J	`jnl`	DeepIEP: a Peptide Sequence Model of Isoelectric Point (IEP/pI) using Recurrent Neural Networks (RNNs). CoRR Esben Jannik Bjerrum
2017	J	`jnl`	Molecular Generation with Recurrent Neural Networks (RNNs). CoRR Esben Jannik Bjerrum, Richard Threlfall
2017	J	`jnl`	SMILES Enumeration as Data Augmentation for Neural Network Modeling of Molecules. CoRR Esben Jannik Bjerrum
2017	J	`jnl`	pICalculax: Improved Prediction of Isoelectric Point for Modified Peptides. J. Chem. Inf. Model. Esben Jannik Bjerrum, Jan H. Jensen, Jakob L. Tolborg
2016	J	`jnl`	Machine learning optimization of cross docking accuracy. Comput. Biol. Chem. Esben Jannik Bjerrum