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MachinE Learning Ledger Orchestration for Drug DiscoverY

Deliverables

Risk and Data Management Plan (year 3)

Risk and Data Management Plan; updates

Documentation material of the version 1

Documentation material of the version 1 (v1) of the platform, and platform pre-release for audit by WP5

Risk and Data Management Plan (year 2)

Risk and Data Management Plan; updates

Report on central infrastructure setup

Report on central infrastructure setup including central services (container registries, CI/CD pipelines, GPU acceleration, and partner cluster networking)

Risk Management Plan

Risk Management Plan; updates (M3, 12, 24)

Initial Project communication plan and toolset (year 2)

Initial Project communication plan and toolset; updates

Data preparation manual

Data preparation manual, one version for each run (M6, 18, 29)

Data Management Plan

Data Management Plan; updates (M3, 12, 24)

Data preparation manual (year 2)

Data preparation manual, one version for each run

Project Management Plan

Project Management Plan

Description of transversal coordination process and agile method for IT development cycle

Description of transversal coordination process and agile method for IT development cycle

Documentation material of the version 2

Documentation material of the version 2 (v2) of the platform, and platform pre-release for audit by WP5

Final release of structure processing script

Final release of structure processing script, one version for each run (M7, 19, 29)

Prototype of based test-train fold splitting algorithm

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)

Locality-sensitive hashing based test-train fold splitting code deployed at the pharma partners

Locality-sensitive hashing based test-train fold splitting code deployed at the pharma partners

Final release of structure processing script (year 2)

Final release of structure processing script, one version for each run

Initial Project communication plan and toolset

Initial Project communication plan and toolset; updates (M12, 24, 36)

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Publications

ChemGrapher: Optical Graph Recognition of Chemical Compounds by Deep Learning

Author(s): Martijn Oldenhof, Adam Arany, Yves Moreau, Jaak Simm
Published in: Journal of Chemical Information and Modeling, Issue 60/10, 2020, Page(s) 4506-4517, ISSN 1549-9596
DOI: 10.1021/acs.jcim.0c00459