Research Explorer

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Project

Autonomous Drug Discovery: Machine Learning for Optimization of Computer-Aided Organic Synthesis in Flow

Outputs and Outcomes

Publications

Machine learning applications for thermochemical and kinetic property prediction

Lowie TommeYannick UreelMaarten DobbelaereIstvan LengyelFlorence VermeireChristian StevensKevin Van Geem

A1 Journal Article in REVIEWS IN CHEMICAL ENGINEERING

Accelerated design of nickel-cobalt based catalysts for CO2 hydrogenation with human-in-the-loop active machine learning

Yasemen KuddusiMaarten DobbelaereKevin Van GeemAndreas Züttel

A1 Journal Article in CATALYSIS SCIENCE & TECHNOLOGY

Geometric deep learning for molecular property predictions with chemical accuracy across chemical space

Maarten DobbelaereIstvan LengyelChristian StevensKevin Van Geem

A1 Journal Article in JOURNAL OF CHEMINFORMATICS

Rxn-INSIGHT : fast chemical reaction analysis using bond-electron matrices

Maarten DobbelaereIstvan LengyelChristian StevensKevin Van Geem

A1 Journal Article in JOURNAL OF CHEMINFORMATICS

Active machine learning for chemical engineers : a bright future lies ahead!

Yannick UreelMaarten DobbelaereYi OuyangKevin De RasMaarten SabbeGuy MarinKevin Van Geem

A1 Journal Article in ENGINEERING

Active learning-based exploration of the catalytic pyrolysis of plastic waste

Yannick UreelMaarten DobbelaereOğuzhan AkinRobin John VargheseCésar PernaleteJoris ThybautKevin Van Geem

A1 Journal Article in FUEL

Machine learning for physicochemical property prediction of complex hydrocarbon mixtures

Maarten DobbelaereYannick UreelFlorence VermeireLowie TommeChristian StevensKevin Van Geem

A1 Journal Article in INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH