Artificial Intelligence applied to Quantum Chemistry
Appel à candidatures:
The following project has been selected for a PhD position at Sorbonne university Center for Artificial Intelligence. We are looking for candidates to apply.
Project description:
Quantum chemistry (QC) is the application of quantum mechanics to compute the physicochemical properties of atomistic and molecular systems. There are various QC methods, which have been efficiently implemented in numerous packages. A common bottleneck of these approaches is computing and handling an enormous number of two-electron integrals. Therefore, there is a continuous search for always faster methods to compute these integrals. The goal of the project is to rely on approximated QC models to predict these two-electron integrals for large molecular systems, which can be solved very efficiently, and to augment them with a data driven (Machine Learning) component. Such approach will speed-up the computations of these integrals by several orders of magnitude, opening unprecedented possibilities in QC.
Profile of the Applicant:
The PhD applicant should have a master degree in data science or related. She/He should have
good competence in programming and numerical methods. Knowledge in theoretical
chemistry approaches will be an asset.
Contact person:
Nicolas SISOURAT (nicolas.sisourat@sorbonne-universite.fr)