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Home   /   Post Doctorat   /   Exploring the atomic configuration space with generative AI for the simulation of chemically disordered nuclear materials

Exploring the atomic configuration space with generative AI for the simulation of chemically disordered nuclear materials

Artificial intelligence & Data intelligence Technological challenges

Abstract

How do you predict a material's properties when the number of possible atomic configurations exceeds 2^2500? That is the bottleneck our IRESNE (nuclear fuel physics) and LIST (AI) teams have just cracked with PULSE, a generative (VAE) method published in Nature Scientific Reports, already cutting computational cost by more than two orders of magnitude (22,282 CPU hours down to 85 on a test case). With no known equivalent in the international literature, PULSE positions CEA as a pioneer in generative sampling of the configuration space of chemically disordered materials.

This 24-month postdoc gives you the opportunity to drive this method toward its next generation, leading three ambitious, parallel research axes: pushing model accuracy on systems of several thousand atoms with an IWAE architecture; equipping it with the ability to quantify its own uncertainty — a prerequisite for any use in nuclear safety; and, in the second year, tackling a high-value exploratory axis — generalizing PULSE to a continuous latent space, opening the door to any disordered crystal or alloy.

You will work at the heart of an all-CEA consortium bringing together two complementary strengths — atomistic nuclear fuel physics at IRESNE and state-of-the-art generative AI at LIST — with access to CEA supercomputers, the freedom to publish in top-tier journals, and the prospect of seeing your results feed directly into reactor safety analyses through the PLEIADES platform. A position built for a curious mind who wants to combine cutting-edge generative AI research with concrete impact on a strategic nuclear-energy challenge.

Laboratory

Département d’Instrumentation Numérique
Service de Simulation et Intelligence Artificielle
Laboratoire Intelligence Artificielle de Confiance pour l’Instrumentation
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