| An Evolutionary Algorithm for de Novo Optimization of Functional Transition Metal Compounds Y Chu, W Heyndrickx, G Occhipinti, VR Jensen, BK Alsberg Journal of the American Chemical Society 134 (21), 8885-8895, 2012 | 105 | 2012 |
| Melloddy: Cross-pharma federated learning at unprecedented scale unlocks benefits in qsar without compromising proprietary information W Heyndrickx, L Mervin, T Morawietz, N Sturm, L Friedrich, A Zalewski, ... Journal of chemical information and modeling 64 (7), 2331-2344, 2023 | 55 | 2023 |
| Performance of 3D‐space‐based atoms‐in‐molecules methods for electronic delocalization aromaticity indices W Heyndrickx, P Salvador, P Bultinck, M Solà, E Matito Journal of Computational Chemistry 32 (3), 386-395, 2011 | 48 | 2011 |
| Predicting gully densities at sub‐continental scales: a case study for the Horn of Africa M Vanmaercke, Y Chen, N Haregeweyn, S De Geeter, B Campforts, ... Earth Surface Processes and Landforms 45 (15), 3763-3779, 2020 | 41 | 2020 |
| Splitting chemical structure data sets for federated privacy-preserving machine learning J Simm, L Humbeck, A Zalewski, N Sturm, W Heyndrickx, Y Moreau, ... Journal of cheminformatics 13, 1-14, 2021 | 37 | 2021 |
| Industry-Scale Orchestrated Federated Learning for Drug Discovery M Oldenhof, G Ács, B Pejó, A Schuffenhauer, N Holway, N Sturm, ... arXiv preprint arXiv:2210.08871, 2022 | 36 | 2022 |
| The nature of the barrier to phosphane dissociation from Grubbs olefin metathesis catalysts Y Minenkov, G Occhipinti, W Heyndrickx, VR Jensen European Journal of Inorganic Chemistry 2012 (9), 1507-1516, 2012 | 35 | 2012 |
| Neutral Nickel Ethylene Oligo‐and Polymerization Catalysts: Towards Computational Catalyst Prediction and Design W Heyndrickx, G Occhipinti, VR Jensen Chemistry–A European Journal 20 (26), 7962-7978, 2014 | 24 | 2014 |
| Neutral Nickel Oligo‐and Polymerization Catalysts: The Importance of Alkyl Phosphine Intermediates in Chain Termination W Heyndrickx, G Occhipinti, Y Minenkov, VR Jensen Chemistry–A European Journal 17 (51), 14628-14642, 2011 | 22 | 2011 |
| Current and future deep learning algorithms for tandem mass spectrometry (MS/MS)‐based small molecule structure elucidation Y Liu, T De Vijlder, W Bittremieux, K Laukens, W Heyndrickx Rapid Communications in Mass Spectrometry, e9120, 2021 | 20 | 2021 |
| Striking a compromise: Polar functional group tolerance versus insertion barrier height for olefin polymerization catalysts W Heyndrickx, G Occhipinti, P Bultinck, VR Jensen Organometallics 31 (17), 6022-6031, 2012 | 17 | 2012 |
| Conformal efficiency as a metric for comparative model assessment befitting federated learning W Heyndrickx, A Arany, J Simm, A Pentina, N Sturm, L Humbeck, L Mervin, ... Artificial Intelligence in the Life Sciences 3, 100070, 2023 | 11 | 2023 |
| On the nature of the active site in ruthenium olefin coordination–insertion polymerization catalysts W Heyndrickx, G Occhipinti, Y Minenkov, VR Jensen Journal of Molecular Catalysis A: Chemical 324 (1-2), 64-74, 2010 | 11 | 2010 |
| Don’t overweight weights: Evaluation of weighting strategies for multi-task bioactivity classification models L Humbeck, T Morawietz, N Sturm, A Zalewski, S Harnqvist, W Heyndrickx, ... Molecules 26 (22), 6959, 2021 | 8 | 2021 |
| Industry-scale orchestrated federated learning for drug discovery. arXiv M Oldenhof, G Ács, B Pejo, A Schuffenhauer, N Holway, N Sturm, ... arXiv preprint arXiv:2210.08871, 2022 | 5 | 2022 |
| Theory-based mechanistic insight as stepping stone for catalyst development in olefin polymerization W Heyndrickx | | 2011 |
