Project description
Graph neural networks with spectral interpretability for modelling molecular interaction potentials
Graph neural networks (GNNs) used to model molecular interaction potentials are invaluable for developing new drugs and materials. However, the models are often so complex that it can be challenging to interpret which molecular interactions are most critical. With the support of the Marie Skłodowska-Curie Actions programme, the SIMPL project aims to improve the interpretability and reliability of graph neural networks. To do so, it will design GNNs integrated with spectral graph theory and algebraic topology to streamline models and to identify the most important interactions. The framework will then be applied to study immune recognition processes, such as peptide-major histocompatibility complex binding. Outcomes of the project could ultimately lead to greater efficiency in immunotherapy and vaccine development.
Objective
The SIMPL project (Spectral Interpretability for Molecular Interaction PotentiaLs) is designed to enhance the interpretability and efficiency of Graph Neural Networks (GNNs) used to model Molecular Interaction Potentials (MIPs). GNNs have greatly advanced the prediction of molecular interactions, which is crucial for fields like drug discovery and material science. However, the complexity of these models often makes it challenging to identify which molecular interactions are most critical, limiting their practical application. SIMPL addresses this challenge by incorporating Spectral Graph Theory and Algebraic Topology into GNNs, allowing for clearer interpretation and streamlined models, focusing on the most relevant interactions without sacrificing accuracy. Compared to traditional gradient-based methods, which can be unstable and sensitive to specific molecular conformations, SIMPL offers a robust approach. Instead of a localized insights that could vary significantly depending on the particular state of the molecule or be subject to vanishing or exploding gradients problems (especially in complex models), SIMPL provides a global perspective by assessing the relevance of interactions across the entire learning task. This ensure that the identified interactions are consistently important and reliable. This approach in practice forces a multi-body expansion of the MIP leading to a comprehensive understanding of molecular systems.
While SIMPL has broad applications, it will be applied to the study of immune recognition processes, such as peptide-Major Histocompatibility Complex (MHC) binding. The framework’s ability to reliably identify critical molecular interactions could significantly enhance our understanding of these processes, leading to more informed approaches in immunotherapy and vaccine development.
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.
- natural sciences mathematics pure mathematics topology
- medical and health sciences basic medicine pharmacology and pharmacy pharmaceutical drugs vaccines
- medical and health sciences basic medicine immunology immunotherapy
You need to log in or register to use this function
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.
-
HORIZON.1.2 - Marie Skłodowska-Curie Actions (MSCA)
MAIN PROGRAMME
See all projects funded under this programme
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
See all projects funded under this funding scheme
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-2024-PF-01
See all projects funded under this callCoordinator
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.
14195 Berlin
Germany
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.