Postdoctoral Researcher in AI/Digital Twin Frameworks for Polymer Discovery Lawrence Berkeley National Laboratory in United States

Politecnico di Torino is seeking a PhD candidate to join its Multi-Scale Modeling Laboratory (SMaLL) through the newly funded EIC Pathfinder Open project IONFLUX. The project explores whether artificial intelligence and molecular-level understanding can be combined to discover entirely new energy-storage materials. The doctoral researcher will focus on adaptive materials for next-generation sodium batteries, working at the intersection of molecular simulations, machine learning, and materials sc...

Argonne National Laboratory’s Materials Science Division is recruiting a Postdoctoral Appointee in Computational Chemistry at the Argonne campus in Lemont, Illinois, USA . The project focuses on computational materials chemistry , atomistic modeling , and the behavior of soft materials under operating conditions. The successful candidate will carry out nonequilibrium molecular dynamics (NEMD) simulations using conventional force fields and machine learning potentials , including foundation model...

The University at Buffalo is recruiting a Postdoctoral Associate in the Department of Materials Design and Innovation , working in the Peng Research Group . This is a research-intensive opportunity at the intersection of scientific AI , atomistic simulation , computational catalysis , and data-driven materials discovery . The successful candidate will contribute to a U.S. Department of Energy Genesis Mission project focused on developing closed-loop and agentic AI workflows for chemical-manufact...

The National Laboratory of the Rockies (NLR) is seeking a full-time Postdoctoral Researcher in agentic AI-driven computational synthesis of platinum-group-metal-free (PGM-free) fuel-cell catalysts. The position is based in Golden, Colorado, within the Advanced Computing Solutions group of the NLR Computational Science Center. The researcher will develop and use an agentic AI framework to automate the training of machine-learned interatomic potentials (MLIPs) and explore reaction energetics relev...

Sandia National Laboratories is advertising a Postdoctoral Appointee in Atomistic Modeling / Machine Learning for its Computational Materials Science Department. The role focuses on combining density functional theory (DFT) , machine learning (ML/AI) , and atomistic simulation to accelerate multiscale modeling of reactive systems and catalysis. Research activities include building a high-throughput DFT workflow to sample chemical reactions, developing ML frameworks to predict reaction events, in...