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

Authors: Maarten R. Dobbelaere, István Lengyel, Christian V. Stevens, Kevin M. Van Geem

Source: Journal of Cheminformatics, Vol 16, Iss 1, Pp 1-15 (2024)

Subject Terms: Artificial intelligence, Deep learning, Thermochemistry, Liquid-phase thermodynamics, Representation learning, Information technology, T58.5-58.64, Chemistry, QD1-999

File Description: electronic resource

Relation: https://doaj.org/toc/1758-2946

Access URL: https://doaj.org/article/9405871e1d324eb99ff9cceb11dcd982

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

Authors: Maarten R. Dobbelaere, István Lengyel, Christian V. Stevens, Kevin M. Van Geem

Source: Journal of Cheminformatics, Vol 16, Iss 1, Pp 1-14 (2024)

Subject Terms: Cheminformatics, Chemical reactions, Reaction analysis, Reaction classification, Reaction conditions, Information technology, T58.5-58.64, Chemistry, QD1-999

File Description: electronic resource

Relation: https://doaj.org/toc/1758-2946

Access URL: https://doaj.org/article/b06ab84516ee4a91ba480235421339e2

Active Machine Learning for Chemical Engineers: A Bright Future Lies Ahead!

Authors: Yannick Ureel, Maarten R. Dobbelaere, Yi Ouyang, Kevin De Ras, Maarten K. Sabbe, Guy B. Marin, Kevin M. Van Geem

Source: Engineering, Vol 27, Iss , Pp 23-30 (2023)

Subject Terms: Active machine learning, Active learning, Bayesian optimization, Chemical engineering, Design of experiments, Engineering (General). Civil engineering (General), TA1-2040

File Description: electronic resource

Relation: http://www.sciencedirect.com/science/article/pii/S2095809923002862; https://doaj.org/toc/2095-8099

Access URL: https://doaj.org/article/29100d55beed4b9782bcc74984d86ce8

Machine Learning in Chemical Engineering: Strengths, Weaknesses, Opportunities, and Threats

Authors: Maarten R. Dobbelaere, Pieter P. Plehiers, Ruben Van de Vijver, Christian V. Stevens, Kevin M. Van Geem

Source: Engineering, Vol 7, Iss 9, Pp 1201-1211 (2021)

Subject Terms: Artificial intelligence, Machine learning, Reaction engineering, Process engineering, Engineering (General). Civil engineering (General), TA1-2040

File Description: electronic resource

Relation: http://www.sciencedirect.com/science/article/pii/S2095809921002010; https://doaj.org/toc/2095-8099

Access URL: https://doaj.org/article/5297e32d3e9d477d95ca985730c8e9e8