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Biological and Medicinal Chemistry

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Theoretical and Computational Chemistry

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Wouter Heyndrickx

4 results in Authors: Wouter Heyndrickx

Biological and Medicinal Chemistry

Splitting chemical structure data sets for federated privacy-preserving machine learning

Jaak Simm, Lina Humbeck, Adam Zalewski, Noe Sturm, Wouter Heyndrickx, Yves Moreau, Bernd Beck, Ansgar Schuffenhauer

Version 3 posted 15 November 2021

586

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Biological and Medicinal Chemistry

Conformal efficiency as a metric for comparative model assessment befitting federated learning

Wouter Heyndrickx, Adam Arany, Jaak Simm, Anastasia Pentina, Noe Sturm, Lina Humbeck, Lewis Mervin, Adam Zalewski, Martijn Oldenhof, Peter Schmidtke, Lukas Friedrich, Regis Loeb, Arina Afanasyeva, Yves Moreau, Hugo Ceulemans

Version 1 posted 22 June 2022

527

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Biological and Medicinal Chemistry

Don’t overweight weights: Evaluation of weighting strategies for multi-task bioactivity classification models

Lina Humbeck, Tobias Morawietz, Noe Sturm, Adam Zalewski, Simon Harnqvist, Wouter Heyndrickx, Matthew Holmes, Bernd Beck

Version 1 posted 22 October 2021

145

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Biological and Medicinal Chemistry

MELLODDY: cross pharma federated learning at unprecedented scale unlocks benefits in QSAR without compromising proprietary information

Wouter Heyndrickx, Lewis Mervin, Tobias Morawietz, Noé Sturm, Lukas Friedrich, Adam Zalewski, Anastasia Pentina, Lina Humbeck, Martijn Oldenhof, Ritsuya Niwayama, Peter Schmidtke, Nikolas Fechner, Jaak Simm, Adam Arany, Nicolas Drizard, Rama Jabal, Arina Afanasyeva, Regis Loeb, Shlok Verma, Simon Harnqvist, Matthew Holmes, Balasz Pejo, Maria Telenczuk, Nicholas Holway, Arne Dieckmann, Nicola Rieke, Friederike Zumsande, Djork-Arné Clevert, Michael Krug, Christopher Luscombe, Darren Green, Peter Ertl, Peter Antal, David Marcus, Nicolas Do Huu, Hideyoshi Fuji, Stephen Pickett, Gergely Acs, Eric Boniface, Bernd Beck, Yax Sun, Arnaud Gohier, Friedrich Rippmann, Ola Engkvist, Andreas H. Göller, Yves Moreau, Mathieu N. Galtier, Ansgar Schuffenhauer, Hugo Ceulemans

Version 1 posted 13 October 2022

2,146

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6

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