The Theory Group in the Chemistry Department at École normale supérieure - PSL, led by Guillaume Stirnemann and Damien Laage, is recruiting for two PhD student positions and one postdoctoral researcher in the field of AI and theoretical chemistry. The group focuses on leveraging artificial intelligence and machine learning to enhance the statistical accuracy of molecular simulations of chemical reactions, aiming for quantum-level precision. Their research addresses unique challenges in chemistry, such as efficient generation of training datasets, complex reaction mechanisms, excited-state chemistry, and hybrid ML/MM approaches.

The group is dynamic and collaborative, with around 10 students working at the intersection of chemistry, physics, and data science. Recent successes include applications of neural-network-based molecular dynamics and the development of frameworks like ArcaNN for automated training set generation in reactive molecular simulations. Representative research includes studies on proton transport mechanisms in water and the use of machine-learning interatomic potentials for chemical reactivity.

Applicants should have a strong background in theoretical chemistry, with additional experience in statistical mechanics and/or machine learning highly valued. The positions offer the opportunity to contribute to cutting-edge research in AI-driven molecular simulations, with potential applications in quantum chemistry, reaction kinetics, and materials science. The group is based at École normale supérieure in Paris, France, and is affiliated with CNRS and PSL University.

While specific funding details are not provided, these are standard PhD and postdoctoral positions in France. Interested candidates are encouraged to contact the supervisors directly for more information and application procedures. For further details, see the provided LinkedIn and publication links.