Improving Chemical Autoencoder Latent Space and Molecular De Novo Generation Diversity with Heteroencoders

por Bjerrum, Esben Jannik, Sattarov, Boris
Publicado 2018

Datasets and their influence on the development of computer assisted synthesis planning tools in the pharmaceutical domain

por Thakkar, Amol, Kogej, Thierry, Reymond, Jean-Louis, Engkvist, Ola, Bjerrum, Esben Jannik
Publicado 2019

Retrosynthetic accessibility score (RAscore) – rapid machine learned synthesizability classification from AI driven retrosynthetic planning

por Thakkar, Amol, Chadimová, Veronika, Bjerrum, Esben Jannik, Engkvist, Ola, Reymond, Jean-Louis
Publicado 2021

Transformer-based molecular optimization beyond matched molecular pairs

por He, Jiazhen, Nittinger, Eva, Tyrchan, Christian, Czechtizky, Werngard, Patronov, Atanas, Bjerrum, Esben Jannik, Engkvist, Ola
Publicado 2022

SMILES-based deep generative scaffold decorator for de-novo drug design

por Arús-Pous, Josep, Patronov, Atanas, Bjerrum, Esben Jannik, Tyrchan, Christian, Reymond, Jean-Louis, Chen, Hongming, Engkvist, Ola
Publicado 2020

Molecular optimization by capturing chemist’s intuition using deep neural networks

por He, Jiazhen, You, Huifang, Sandström, Emil, Nittinger, Eva, Bjerrum, Esben Jannik, Tyrchan, Christian, Czechtizky, Werngard, Engkvist, Ola
Publicado 2021

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

por Prykhodko, Oleksii, Johansson, Simon Viet, Kotsias, Panagiotis-Christos, Arús-Pous, Josep, Bjerrum, Esben Jannik, Engkvist, Ola, Chen, Hongming
Publicado 2019

Human-in-the-loop assisted de novo molecular design

por Sundin, Iiris, Voronov, Alexey, Xiao, Haoping, Papadopoulos, Kostas, Bjerrum, Esben Jannik, Heinonen, Markus, Patronov, Atanas, Kaski, Samuel, Engkvist, Ola
Publicado 2022

Randomized SMILES strings improve the quality of molecular generative models

por Arús-Pous, Josep, Johansson, Simon Viet, Prykhodko, Oleksii, Bjerrum, Esben Jannik, Tyrchan, Christian, Reymond, Jean-Louis, Chen, Hongming, Engkvist, Ola
Publicado 2019

Applications of Deep-Learning in Exploiting Large-Scale and Heterogeneous Compound Data in Industrial Pharmaceutical Research

por David, Laurianne, Arús-Pous, Josep, Karlsson, Johan, Engkvist, Ola, Bjerrum, Esben Jannik, Kogej, Thierry, Kriegl, Jan M., Beck, Bernd, Chen, Hongming
Publicado 2019