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Project
Autonomous Drug Discovery: Machine Learning for Optimization of Computer-Aided Organic Synthesis in Flow
Information
Project Team
Outputs and Outcomes
Publications
Geometric deep learning for molecular property predictions with chemical accuracy across chemical space
Maarten Dobbelaere
Istvan Lengyel
Christian Stevens
Kevin Van Geem
A1
Journal Article
in
JOURNAL OF CHEMINFORMATICS
2024
Rxn-INSIGHT : fast chemical reaction analysis using bond-electron matrices
Maarten Dobbelaere
Istvan Lengyel
Christian Stevens
Kevin Van Geem
A1
Journal Article
in
JOURNAL OF CHEMINFORMATICS
2024
Active learning-based exploration of the catalytic pyrolysis of plastic waste
Yannick Ureel
Maarten Dobbelaere
Oğuzhan Akin
Robin John Varghese
César Pernalete Piña
Joris Thybaut
Kevin Van Geem
A1
Journal Article
in
FUEL
2022
Machine learning for physicochemical property prediction of complex hydrocarbon mixtures
Maarten Dobbelaere
Yannick Ureel
Florence Vermeire
Lowie Tomme
Christian Stevens
Kevin Van Geem
A1
Journal Article
in
INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH
2022