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Exascale Compound Activity Prediction Engine

Objective

Scalable machine learning of complex models on extreme data will be an important industrial application of exascale computers. In this project, we take the example of predicting compound bioactivity for the pharmaceutical industry, an important sector for Europe for employment, income, and solving the problems of an ageing society. Small scale approaches to machine learning have already been trialed and show great promise to reduce empirical testing costs by acting as a virtual screen to filter out tests unlikely to work. However, it is not yet possible to use all available data to make the best possible models, as algorithms (and their implementations) capable of learning the best models do not scale to such sizes and heterogeneity of input data. There are also further challenges including imbalanced data, confidence estimation, data standards model quality and feature diversity.

The ExCAPE project aims to solve these problems by producing state of the art scalable algorithms and implementations thereof suitable for running on future Exascale machines. These approaches will scale programs for complex pharmaceutical workloads to input data sets at industry scale. The programs will be targeted at exascale platforms by using a mix of HPC programming techniques, advanced platform simulation for tuning and and suitable accelerators.

Fields of science (EuroSciVoc)

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Programme(s)

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Topic(s)

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Funding Scheme

Funding scheme (or “Type of Action”) inside a programme with common features. It specifies: the scope of what is funded; the reimbursement rate; specific evaluation criteria to qualify for funding; and the use of simplified forms of costs like lump sums.

RIA - Research and Innovation action

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Call for proposal

Procedure for inviting applicants to submit project proposals, with the aim of receiving EU funding.

(opens in new window) H2020-FETHPC-2014

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Coordinator

INTERUNIVERSITAIR MICRO-ELECTRONICA CENTRUM
Net EU contribution

Net EU financial contribution. The sum of money that the participant receives, deducted by the EU contribution to its linked third party. It considers the distribution of the EU financial contribution between direct beneficiaries of the project and other types of participants, like third-party participants.

€ 873 146,25
Address
KAPELDREEF 75
3001 Leuven
Belgium

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Region
Vlaams Gewest Prov. Vlaams-Brabant Arr. Leuven
Activity type
Research Organisations
Links
Total cost

The total costs incurred by this organisation to participate in the project, including direct and indirect costs. This amount is a subset of the overall project budget.

€ 873 146,25

Participants (9)

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