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PhD Position F/M Combined Machine Learning and D ... (No replies)
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PhD Position at INRIA and IFPEN research Institutes (France)
The aim of this project is to apply recent enhanced sampling algorithms and to develop Machine Learning (ML) techniques to identify some fundamental mechanisms and their corresponding energy barriers involved in heterogeneous catalysis. More precisely, the evolution of chemical systems during catalytic reactions is well described by a Hamiltonian dynamics, possibly with stochastic perturbations to impose temperature, where the forces are computed using quantum models (so-called Ab Initio Molecular Dynamics, AIMD). The numerical integration of this dynamics is however expensive, hence advanced algorithms are needed to accelerate it and to identify more efficiently catalytic mechanisms.
This project offers the candidate a unique opportunity to learn the most advanced simulation techniques both in ML and computational chemistry, and the opportunity to join a growing community of scientists working on theoretical chemistry and artificial intelligence.
The PhD work will be performed between the Matherials team from Inria Paris (located at Ecole des Ponts) and IFPEN. The student will be supervised by Manuel Corral Valero and Pascal Raybaud at IFPEN, and Tony Lelièvre and Gabriel Stoltz at Inria.
For more information, please visit this website:
https://jobs.inria.fr/public/classic/fr/offres/2020-02335
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