Deliverables
Publicconsortium prototyping platform for public data
Final release of structure processing script, one version for each run (M7, 19, 29)
Prototype of based testtrain fold splitting algorithm ready for integration in WP4 ML software One for prototype for 2nd and 3rd federated run each
Prototype of based test-train fold splitting algorithm ready for integration in WP4 ML software. One for prototype for 2nd and 3rd federated run each (M18, 29)
Final release of structure processing script one version for each run
Final release of structure processing script, one version for each run
Publications of key scientific findings from the Project and collation of all publications and other communication modalities M2436
Comprehensive technical documentation updated version each year
Documentation material of the version 3 v3 of the platform and platform prerelease for audit by WP5
Data preparation manual one version for each run
Report on aggregate performance metrics for top hits and information gain
Documentation material including articles and use case description draft and final version M30 36
Risk and Data Management Plan; updates
Documentation material of the version 1 (v1) of the platform, and platform pre-release for audit by WP5
Report on federated learning schemes
Risk and Data Management Plan; updates
Report on central infrastructure setup including central services (container registries, CI/CD pipelines, GPU acceleration, and partner cluster networking)
Risk Management Plan; updates (M3, 12, 24)
Report on model accuracy metrics first year and model accuracy and applicability domain metrics second and third year
Initial Project communication plan and toolset; updates
Report on aggregated metrics for yearly run
Data preparation manual one version for each run M6 18 29
Data Management Plan; updates (M3, 12, 24)
Data preparation manual one version for each run
Report on computational strategies for metaoptimization and advanced hyperparameter tuning
Initial Project communication plan and toolset updates
Documentation material including articles and use case description draft and final version
Documentation material of the version 2 (v2) of the platform, and platform pre-release for audit by WP5
Initial Project communication plan and toolset; updates (M12, 24, 36)
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Publications
Author(s): Raouf Kerkouche, Gergely Acs, Claude Castelluccia, Pierre Geneves
Published in: ACM Conference on Health, Inference, and Learning (CHIL), 2021, Page(s) 25-35, ISBN 978-1-4503-3307-8
Publisher: ACM
DOI: 10.1145/3450439.3451859
Author(s): Lina Humbeck, Tobias Morawietz, Noe Sturm, Adam Zalewski, Simon Harnqvist, Wouter Heyndrickx, Matthew Holme, Bernd Beck
Published in: MDPI molecules, 2021, 26 (22), 2021, ISSN 1420-3049
Publisher: Multidisciplinary Digital Publishing Institute (MDPI)
DOI: 10.3390/molecules26226959
Author(s): Simm, Jaak; Humbeck, Lina; Zalewski, Adam; Sturm, Noe; Heyndrickx, Wouter; Moreau, Yves; Beck, Bernd; Schuffenhauer, Ansgar
Published in: Journal of Cheminformatics, 2021, vol 13, 2021, ISSN 2573-2293
Publisher: Springer
DOI: 10.1186/s13321-021-00576-2
Author(s): Martijn Oldenhof, Adam Arany, Yves Moreau, Jaak Simm
Published in: Journal of Chemical Information and Modeling, 60/10, 2020, Page(s) 4506-4517, ISSN 1549-9596
Publisher: American Chemical Society
DOI: 10.1021/acs.jcim.0c00459