PhD Positions

Is the Job related to staff position within a Research Infrastructure?: No

Offer Description

Context and objectives: More than 25% of active pharmaceutical ingredients (APIs) contain an amide bond,1 and the development of sustainable methods for the preparation of this functional group is of paramount importance in organic synthesis. Mechanochemistry, particularly reactive extrusion (REX), offers a promising eco-friendly approach, but lacks methodological developments and applications in fine chemistry.2 Reactive extrusion, a continuous process, is unique in that it scales linearly from lab to pilot, making it especially attractive for pharmaceutical production. However, because reactive extrusion experiments are costly to run at scale, one cannot rely on lab-to-pilot trials alone to optimize each new reaction and an artificial intelligence approach will be developed.3 The objectives of the project are: (i) to propose innovative solutions for the continuous formation of an amide bond via REX, with applications in the synthesis of molecules of interest (ii) to develop a holistic predictive model based on multi-fidelity Bayesian optimization applied to chemical synthesis.

The project will be a collaboration between two research departments in Montpellier, Institute of Biomolecules Max Mousseron (IBMM, under the supervision of Dr Frédéric Lamaty and Prof. Xavier Bantreil) and Institut de Mathématique Alexander Grotendieck (IMAG, under the supervision of Prof. André Mas and Dr Andrés López-Lopera).

Tasks: The PhD student will be responsible for developing the following tasks:

• (i) setup data acquisition protocol to evaluate amidation reaction
• (ii) develop multi-fidelity Bayesian optimization strategies based on Gaussian processes in order to fuse experimental data obtain through various protocols and fidelity levels.
• (iii) apply the models to the extrusion-mediated synthesis of amides and peptides of interest.

Funding: This project is funded under the frame of the I-SITE EXCELLENCE PROGRAM (PEI France 2030) of the University of Montpellier (Artificial Intelligence incentive). Monthly gross salary 2300 €.

References:

1. Ghose, A. K.; Viswanadhan, V. N.; Wendoloski, J. J. J. Comb. Chem. 1999, 1, 55-68. 2. a. Yeboue, Y.; Gallard, B.; Le Moigne, N.; Jean, M.; Lamaty, F.; Martinez, J.; Métro, T.-X. ACS Sustain. Chem. Eng. 2018, 6, 16001 b. Lavayssiere, M.; Lamaty, F. Chem. Commun. 2023, 59, 3439 c. Mohy El-Dine, T.; Lavayssiere, M.; Adihou, H.; Subra, G.; Métro, T.-X.; Ludemann-Hombourger, O.; Lamaty, F. Synthesis of Peptides by Reactive Extrusion. ChemistryEurope 2024, 2, e202400007. d. Lavayssiere, M.; Bantreil, X.; Lamaty, F. Chem. Eur. J. 2026, 32, e70914. 3. Castaño-Aguirre, M.; López-Lopera, A. F.; Bartoli, N.; Massa, F.; Lefebvre, T. Reliability Eng. and System Safety 2022, 272, 112485.

Where to apply

E-mail: frederic.lamaty@umontpellier.fr

Requirements

Research Field: Chemistry » Organic chemistry

Education Level: Master Degree or equivalent

Skills/Qualifications: Engineering school or Master student in Chemistry graduate with outstanding skills in applied organic chemistry, mathematics, machine learning and programming.

Languages: ENGLISH (Level: Good)

Research Field: Chemistry

Years of Research Experience: None

Additional Information

Website for additional job details: https://greenchem.cnrs.fr/

Work Location(s)

Number of offers available: 1

Company/Institute: IBMM

Country: France

City: Montpellier

Postal Code: 34090

Street: 1919 route de mende

Contact

City: Montpellier

Website: https://ibmm.umontpellier.fr/

Street: 1919 route de mende

Postal Code: 34090