Research Explorer

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Researcher

Maarten Dobbelaere

Publications & Research Data

Awards & Distinctions

30 Results

2025

Digitalizing chemical reaction engineering : from molecule to process

Maarten DobbelaereYasemen KuddusiIstvan LengyelChristian StevensKevin Van Geem

Eco-pharma dilemma : navigating environmental sustainability trade-offs within the lifecycle of pharmaceuticals : a comment

Caroline T. A. MoermondNeele PuhlmannLowik PietersAvtar MatharuLieselot BooneMaarten DobbelaereHéloïse ProquinKlaus KümmererAd M. J. RagasRodrigo Vidaurre et al.

A1 Journal Article in SUSTAINABLE CHEMISTRY AND PHARMACY

Greener pharmaceutical production with a digital chemist

Maarten DobbelaereIstvan LengyelChris StevensKevin Van Geem

How can active machine learning aid kinetic model generation, and why should we care?

Yannick UreelMaarten DobbelaereIstvan LengyelMaarten SabbeKevin Van Geem

A1 Journal Article in ENGINEERING

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

Molecular machine learning for chemical reaction engineering

Maarten DobbelaereKevin Van GeemChristian Stevens

Towards digital green chemistry and chemical reaction engineering with molecular machine learning

Maarten DobbelaereYasemen KuddusiIstvan LengyelChris StevensKevin Van Geem

2024

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

AI-driven green chemistry : towards more sustainable organic synthesis

Maarten DobbelaereIstvan LengyelChristian StevensKevin Van Geem

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

Property estimations with chemical accuracy for industrially relevant molecules using geometric deep learning

Maarten DobbelaereIstvan LengyelChristian StevensKevin Van Geem

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

Maarten DobbelaereIstvan LengyelChristian StevensKevin Van Geem

A1 Journal Article in JOURNAL OF CHEMINFORMATICS

Speeding up molecular property predictions for reaction engineers using machine learning

Maarten DobbelaereIstvan LengyelChristian StevensKevin Van Geem

Ultrafast compound screening using molecular machine learning

Gaston DejaeghereMaarten DobbelaereIstvan LengyelChristian StevensKevin Van Geem

2023

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

Bayesian tuned kinetic Monte Carlo modeling of polystyrene pyrolysis : unraveling the pathways to its monomer, dimers, and trimers formation

Onur DoguAndreas EschenbacherRobin John VargheseMaarten DobbelaereDagmar D'hoogePaul Van SteenbergeKevin Van Geem

A1 Journal Article in CHEMICAL ENGINEERING JOURNAL

Exploring the reaction space of flow chemistry

Maarten DobbelaereLowie TommeIstvan LengyelChristian StevensKevin Van Geem

Reaction data in flow chemistry : a power or a weakness?

Maarten DobbelaereIstvan LengyelChristian StevensKevin Van Geem

Towards big data in flow chemistry : popularity trends and best practices

Maarten DobbelaereLowie TommeIstvan LengyelChristian StevensKevin Van Geem

Ultrafast solvent selection with geometric message passing neural networks

Maarten DobbelaereIstvan LengyelDavid WestChristian StevensKevin Van Geem

Using thermodynamic principles to enhance machine learning predictions of activation energy

Lowie TommeMaarten DobbelaereFlorence VermeireChristian StevensKevin Van Geem

2022

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

Design of sustainable pharmaceutical processes with artificial intelligence

Maarten DobbelaereKevin Van Geem

Exploration of catalytic pyrolysis with active learning

Yannick UreelMaarten DobbelaereOğuzhan AkinRobin John VargheseCésar PernaleteJoris ThybautKevin Van Geem

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

On the relevance of molecular machine learning in industrial chemistry

Maarten DobbelaereChristian StevensKevin Van Geem

Speeding up turbulent reactive flow simulation via a deep artificial neural network : a methodology study

Yi OuyangLaurien VandewalleLin ChenPieter PlehiersMaarten DobbelaereGeraldine HeynderickxGuy MarinKevin Van Geem

A1 Journal Article in CHEMICAL ENGINEERING JOURNAL

2021

Learning molecular representations for thermochemistry prediction of cyclic hydrocarbons and oxygenates

Maarten DobbelaerePieter PlehiersRuben Van de VijverChristian StevensKevin Van Geem

A1 Journal Article in JOURNAL OF PHYSICAL CHEMISTRY A

Machine learning in chemical engineering : strengths, weaknesses, opportunities, and threats

Maarten DobbelaerePieter PlehiersRuben Van de VijverChristian StevensKevin Van Geem

A1 Journal Article in ENGINEERING

2020

Artificial intelligence for computer-aided synthesis in flow : analysis and selection of reaction components

Pieter PlehiersConnor ColeyHanyu GaoFlorence VermeireMaarten DobbelaereChristian StevensKevin Van GeemWilliam H. Green

A2 Journal Article in FRONTIERS IN CHEMICAL ENGINEERING