Project description
Transforming the chemical information captured by AI
AI has led to several breakthroughs in science. However, in drug discovery, AI has led to an evolution rather than a revolution. Increasingly sophisticated algorithms are leading to progressively smaller gains, calling for a revolution in AI for drug discovery. In this context, the ERC-funded ReMINDER project will entirely rethink the molecular representations that deep learning algorithms rely on. These representations have not remarkably changed in the last decades, and limit the amount and quality of chemical information learnable by AI. To develop more efficient models and solve open scientific challenges, the project will produce a new “molecular language,” capturing more sophisticated chemical information tailored to AI. ReMINDER will be an agent of change in the molecular AI landscape.
Objective
Artificial intelligence (AI) in the form of deep learning is driving unprecedented progress in numerous fields, e.g. for protein structure prediction and organic reaction planning. In drug discovery and chemical biology, such progress is an “evolution” rather than a revolution: several tasks still await to be solved by AI, e.g. accurate structure-activity and activity-cliff prediction, and design of structurally innovative chemical matter. Increasingly complex deep learning approaches are leading to progressively smaller gains in model capabilities, calling for a revolution in AI for drug discovery. The springboard for this project is a striking observation: while novel deep learning algorithms are in continuous development, the input ‘raw’ molecular representations they rely on (e.g. SMILES strings and molecular graphs) have not considerably changed in the last four decades – limiting the amount and quality of chemical information learnable by AI. The potential of capturing more sophisticated chemical information better into a new ‘molecular language’ is still untapped and bears promise to revolutionize molecular AI. ReMINDER will break with traditional approaches and shift the object of study from increasingly complex algorithms to novel molecular representation paradigms for AI. ReMINDER will be an agent of change in the molecular AI landscape, by developing a new representation framework at the interface between method development and experimental validation. ReMINDER will disrupt the potential of AI to (a) navigate complex structure-activity landscapes, (b) design innovative bioactive molecules from scratch, (c) leverage binding pocket information for molecule discovery. By transforming the chemical information captured for AI, we open opportunities to develop more efficient models and solve open scientific challenges. ReMINDER will create the basis for exciting new technology in the field of deep learning for drug discovery, and chemistry at large.
Fields of science (EuroSciVoc)
CORDIS classifies projects with EuroSciVoc, a multilingual taxonomy of fields of science, through a semi-automatic process based on NLP techniques. See: The European Science Vocabulary.
CORDIS classifies projects with EuroSciVoc, a multilingual taxonomy of fields of science, through a semi-automatic process based on NLP techniques. See: The European Science Vocabulary.
- medical and health sciences basic medicine pharmacology and pharmacy drug discovery
- natural sciences biological sciences biochemistry biomolecules proteins
- social sciences political sciences political transitions revolutions
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Keywords
Project’s keywords as indicated by the project coordinator. Not to be confused with the EuroSciVoc taxonomy (Fields of science)
Project’s keywords as indicated by the project coordinator. Not to be confused with the EuroSciVoc taxonomy (Fields of science)
Programme(s)
Multi-annual funding programmes that define the EU’s priorities for research and innovation.
Multi-annual funding programmes that define the EU’s priorities for research and innovation.
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HORIZON.1.1 - European Research Council (ERC)
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Topic(s)
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Calls for proposals are divided into topics. A topic defines a specific subject or area for which applicants can submit proposals. The description of a topic comprises its specific scope and the expected impact of the funded project.
Funding Scheme
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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.
HORIZON-ERC - HORIZON ERC Grants
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Call for proposal
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Procedure for inviting applicants to submit project proposals, with the aim of receiving EU funding.
(opens in new window) ERC-2022-STG
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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.
5612 AE Eindhoven
Netherlands
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