Project description
Smart tools for sustainable bimolecular chemistry
Understanding how molecules react is vital for developing green technology, but traditional methods are slow and often resource-intensive. Supported by the Marie Skłodowska-Curie Actions programme, the MecAI project aims to address this by developing an easy-to-use AI tool that predicts complex bimolecular reaction mechanisms directly from experimental data. Building on high-accuracy preliminary research, the project will extend this framework to cover more than 1 000 distinct chemical pathways, including various activation and deactivation steps. Designed for accessibility, the tool aims to support non-technical users in their investigations, surpassing current state-of-the-art capabilities. Ultimately, this innovation could replace traditional hit-or-miss screening, accelerating chemical discovery and fostering more efficient, sustainable chemistry.
Objective
Mechanistic studies in chemistry are fundamental to deepen our knowledge of how organic molecules behave and react, facilitate the optimisation of chemical processes, design innovative catalysts, explore new reactivity, and progress toward greener and more efficient chemistry, while avoiding the risks of traditional hit-or-miss screening methods. Yet, such studies typically demand substantial time and resources and can still yield inconclusive results. These limitations create an urgent need for more efficient approaches, and the rapid rise of artificial intelligence tools developed across many fields is opening powerful new possibilities to meet that need. Proof-of-concept work from Larrosa and Burés shows the potential of AI-based models as powerful tools for assisting kinetic analyses and elucidating reaction mechanisms. In their 2023 Nature paper, they show the possibility of training a deep learning model with data containing a variety of kinetic profiles from several mechanisms and demonstrated up to 99.99% accuracy, even under conditions with simulated experimental errors. While this proof-of-concept work only focuses on a small set of 20 unimolecular reaction mechanisms, our goal is to develop a simple-to-use tool powered by artificial intelligence that predicts bimolecular reaction mechanisms from experimental kinetic data. This project builds on the strong basis established in the published preliminary work and seeks to extend the framework to a new model capable of handling bimolecular reactions and encompassing over 1,000 distinct mechanisms with various activation and deactivation pathways. This tool will be designed for accessibility and will support non-technical users in their mechanistic investigations, and will dramatically surpass current state-of-the-art capabilities.
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.
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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.1.2 - Marie Skłodowska-Curie Actions (MSCA)
MAIN PROGRAMME
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Topic(s)
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.
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
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.
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-TMA-MSCA-PF-EF - HORIZON TMA MSCA Postdoctoral Fellowships - European Fellowships
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Call for proposal
Procedure for inviting applicants to submit project proposals, with the aim of receiving EU funding.
Procedure for inviting applicants to submit project proposals, with the aim of receiving EU funding.
(opens in new window) HORIZON-MSCA-2025-PF
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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.
M13 9PL Manchester
United Kingdom
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.