Research Explorer

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Researcher

Istvan Lengyel

Publications & Research Data

Awards & Distinctions

20 Results

2026

Semi-empirical evaluation of hindered internal rotors for accelerated thermodynamics predictions

Lowie TommeJeroen AerssensIstvan LengyelMaarten SabbeMaarten R. DobbelaereChristian V. StevensKevin M. Van Geem

A1 Journal Article in JOURNAL OF PHYSICAL CHEMISTRY A

2025

Accelerating reaction rate predictions : a machine learning approach using a novel quantum chemical property for nucleophilic aromatic substitutions

Lowie TommeIstvan LengyelFlorence VermeireChristian StevensKevin Van Geem

A1 Journal Article in MACHINE LEARNING-SCIENCE AND TECHNOLOGY

Decoding polyolefin pyrolysis products through backbiting reaction kinetic

Mackenzie DentonLaura Pires da Mata CostaRobin John VargheseIstvan LengyelKevin Van Geem

Digitalizing chemical reaction engineering : from molecule to process

Maarten DobbelaereYasemen KuddusiIstvan LengyelChristian StevensKevin Van Geem

Greener pharmaceutical production with a digital chemist

Maarten DobbelaereIstvan LengyelChris StevensKevin Van Geem

High density polyethylene thermal pyrolysis : kinetic and volatilization modeling

Laura Pires da Mata CostaOğuzhan AkinJulian Garcia CardenasRobin John VargheseIstvan LengyelAmanda Lemette T. BrandãoJosé Carlos PintoKevin Van Geem

A1 Journal Article in JOURNAL OF ANALYTICAL AND APPLIED PYROLYSIS

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

Yannick UreelMaarten DobbelaereIstvan LengyelMaarten SabbeKevin Van Geem

Editorial material

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

Multiscale validation of a mechanistic model for polypropylene pyrolysis

Laura Pires da Mata CostaMackenzie DentonIstvan LengyelKevin Van Geem

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

Maarten DobbelaereYasemen KuddusiIstvan LengyelChris StevensKevin Van Geem

2024

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

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