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Catalysis Science & Technology|September 16, 2024
Accelerated design of nickel-cobalt based catalysts for CO<sub>2</sub> hydrogenation with human-in-the-loop active machine learningYasemen Kuddusi, Maarten R Dobbelaere, Kevin M Van Geem, et al.Journal of Cheminformatics|August 13, 2024
Geometric deep learning for molecular property predictions with chemical accuracy across chemical spaceMaarten R Dobbelaere, István Lengyel, Christian V Stevens, et al.Journal of Cheminformatics|March 30, 2024
Rxn-INSIGHT: fast chemical reaction analysis using bond-electron matricesMaarten R Dobbelaere, István Lengyel, Christian V Stevens, et al.The Journal of Physical Chemistry. A|June 3, 2021
Learning Molecular Representations for Thermochemistry Prediction of Cyclic Hydrocarbons and OxygenatesMaarten R Dobbelaere, Pieter P Plehiers, Ruben Van de Vijver, et al.The Journal of Physical Chemistry. A|February 24, 2026
Semi-Empirical Evaluation of Hindered Internal Rotors for Accelerated Thermodynamics PredictionsLowie Tomme, Jeroen Aerssens, István Lengyel, et al.Reviews in Chemical Engineering|April 30, 2025
Machine learning applications for thermochemical and kinetic property predictionLowie Tomme, Yannick Ureel, Maarten R Dobbelaere, et al.Pageof 1