1 code implementation • 2 Apr 2024 • Martijn Oldenhof, Edward De Brouwer, Adam Arany, Yves Moreau
Identifying the chemical structure from a graphical representation, or image, of a molecule is a challenging pattern recognition task that would greatly benefit drug development.
1 code implementation • 9 Mar 2023 • Martijn Oldenhof, Adam Arany, Yves Moreau, Edward De Brouwer
In this work, we propose ProbKT, a framework based on probabilistic logical reasoning that allows to train object detection models with arbitrary types of weak supervision.
no code implementations • 17 Oct 2022 • Martijn Oldenhof, Gergely Ács, Balázs Pejó, Ansgar Schuffenhauer, Nicholas Holway, Noé Sturm, Arne Dieckmann, Oliver Fortmeier, Eric Boniface, Clément Mayer, Arnaud Gohier, Peter Schmidtke, Ritsuya Niwayama, Dieter Kopecky, Lewis Mervin, Prakash Chandra Rathi, Lukas Friedrich, András Formanek, Peter Antal, Jordon Rahaman, Adam Zalewski, Wouter Heyndrickx, Ezron Oluoch, Manuel Stößel, Michal Vančo, David Endico, Fabien Gelus, Thaïs de Boisfossé, Adrien Darbier, Ashley Nicollet, Matthieu Blottière, Maria Telenczuk, Van Tien Nguyen, Thibaud Martinez, Camille Boillet, Kelvin Moutet, Alexandre Picosson, Aurélien Gasser, Inal Djafar, Antoine Simon, Ádám Arany, Jaak Simm, Yves Moreau, Ola Engkvist, Hugo Ceulemans, Camille Marini, Mathieu Galtier
To apply federated learning to drug discovery we developed a novel platform in the context of European Innovative Medicines Initiative (IMI) project MELLODDY (grant n{\deg}831472), which was comprised of 10 pharmaceutical companies, academic research labs, large industrial companies and startups.
1 code implementation • 9 Mar 2022 • Adam Arany, Jaak Simm, Martijn Oldenhof, Yves Moreau
SparseChem provides fast and accurate machine learning models for biochemical applications.
1 code implementation • 25 Mar 2021 • Martijn Oldenhof, Adam Arany, Yves Moreau, Jaak Simm
In this paper we investigate the scenario of domain adaptation from the source domain where we have access to the expensive labels $V$ to the target domain where only normal labels W are available.
1 code implementation • 23 Feb 2020 • Martijn Oldenhof, Adam Arany, Yves Moreau, Jaak Simm
Many thousands of scientific articles in chemistry and pharmaceutical sciences have investigated chemical compounds, but in cases the details of the structure of these chemical compounds is published only as an images.