Projet AiChemist (Horizon Europe, appel à projets 2022)
Action : Doctoral Networks - Industrial Doctorates
Panel : Chemistry
Statut du projet : SIGNED

Optimising biological activity and physico-chemical properties, while minimising their toxicity, are objectives when developing new compounds in chemical industries. Advanced machine learning (AI) methods are indispensable to this process. They are also increasingly used in environmental chemistry to identify compounds damaging to the environment and humans. Traditional machine learning (ML) methods provide reliable predictions though only for compounds similar to the training set, thus defining their applicability domain (AD). Emerging representation learning approaches can efficiently approximate the physical interactions of molecules with an accuracy comparable to physics-based methods in only fractions of time. Models based on these representations should have much larger AD due to pre-training on large chemical sets of theoretical values. Here we will develop and benchmark representation learning approaches, addressing their accuracy and ADs, using public and in-house data for endpoints ranging from chemical reactions to toxicity. While explainable AI (XAI) methods are actively developing in the ML community, there is a gap with their use in chemistry, i.e. there is a need to translate their results to the end users, chemists and regulatory bodies. Since the research program is tightly coupled with the target users - large companies, regulatory agencies and SMEs - it provides a clear path for technology transfer from academia to industry. AiChemist will provide structured training to its fellows through a combination of online courses and schools, strengthening European innovation capacity in the education of specialists in AI methods. The fellows will receive comprehensive training in transferable skills. The complementary expertise and strong commitment of the partners make this ambitious innovative research program realistic via the proper allocation of individual tasks and resources, as described below.

Mots clés : explainable ai, xai, representation learning, chemical reactions, reactivity, quantum chemistry, computational toxicology, natural language processing, nlp, transformers, transfer learning

Participants :
- Université de technologie d'Eindhoven (Pays-Bas) — Partner, beneficiary, Enseignement supérieur ou secondaire, subvention : 137185.2 €
- Bayer (Germany) (Allemagne) — Partner, beneficiary, Organismes privés (hors enseignement), subvention : 390808.8 €
- Helmholtz Zentrum München (Allemagne) — Coordinator, beneficiary, Recherche, subvention : 217116.0 €
- United States Food and Drug Administration (Etats-Unis) — Partner, associated partner, Organismes publics (hors enseignement & recherche), subvention : 0.0 €
- École polytechnique fédérale de Lausanne (Suisse) — Partner, associated partner, Enseignement supérieur ou secondaire, subvention : 0.0 €
- Instituts américains de la santé (Etats-Unis) — Partner, associated partner, Organismes publics (hors enseignement & recherche), subvention : 0.0 €
- AstraZeneca (Sweden) (Suède) — Partner, beneficiary, Organismes privés (hors enseignement), subvention : 587419.2 €
- Pfizer (Germany) (Allemagne) — Partner, beneficiary, Organismes privés (hors enseignement), subvention : 144744.0 €
- Université de Strasbourg (France) — Partner, beneficiary, Enseignement supérieur ou secondaire, subvention : 282693.6 €
- Sorbonne Université (France) — Partner, associated partner, Enseignement supérieur ou secondaire, subvention : 0.0 €
- Centro de Regulación Genómica (Espagne) — Partner, beneficiary, Recherche, subvention : 125985.6 €
- Senvion SE (Germany) (Allemagne) — Partner, associated partner, Organismes privés (hors enseignement), subvention : 0.0 €
- Sanofi-aventis R&D (France) — Partner, beneficiary, Organismes privés (hors enseignement), subvention : 424040.4 €
- Université de Copenhague (Danemark) — Partner, beneficiary, Enseignement supérieur ou secondaire, subvention : 150894.0 €
- Université de la Suisse italienne (Suisse) — Partner, associated partner, Enseignement supérieur ou secondaire, subvention : 0.0 €
- Chelonia sa (Suisse) — Partner, associated partner, Organismes privés (hors enseignement), subvention : 0.0 €
- Université de Barcelone (Espagne) — Partner, associated partner, Enseignement supérieur ou secondaire, subvention : 0.0 €
- European chemicals agency (Finlande) — Partner, associated partner, Organismes publics (hors enseignement & recherche), subvention : 0.0 €
- Syngenta (Switzerland) (Suisse) — Partner, associated partner, Organismes privés (hors enseignement), subvention : 0.0 €
- École normale supérieure PSL (France) — Partner, beneficiary, Enseignement supérieur ou secondaire, subvention : 141346.8 €
- Altamira llc (Etats-Unis) — Partner, associated partner, Organismes privés (hors enseignement), subvention : 0.0 €
- Molecular Networks (Germany) (Allemagne) — Partner, beneficiary, Organismes privés (hors enseignement), subvention : 86846.4 €
- Université de Leyde (Pays-Bas) — Partner, beneficiary, Enseignement supérieur ou secondaire, subvention : 137185.2 €
- Cehtra (France) — Partner, associated partner, Organismes privés (hors enseignement), subvention : 0.0 €
- Bigchem gmbh (Allemagne) — Partner, associated partner, Organismes privés (hors enseignement), subvention : 0.0 €
- Mario Negri Institute for Pharmacological Research (Italie) — Partner, beneficiary, Recherche, subvention : 129718.8 €
- Institut coréen de recherche en technologie chimique (Corée du Sud) — Partner, associated partner, Enseignement supérieur ou secondaire, subvention : 0.0 €
- Université technique de Munich (Allemagne) — Partner, beneficiary, Enseignement supérieur ou secondaire, subvention : 72372.0 €