PhD Student in Electronic-Structure Machine Learning for Materials

The Paul Scherrer Institute PSI is a leading research centre in Switzerland, conducting cutting‑edge research in future technologies, energy, climate, health and fundamental science. This PhD project is part of the Swiss project “Learning the electrons”, which aims to develop next‑generation machine‑learning models that predict electronic structure and advanced material properties with high accuracy and efficiency.

Responsibilities

• Co‑develop transferable e‑ML models, exploring model design, training strategies, computational efficiency, and predictive accuracy across a broad range of materials systems.
• Generate and curate high‑quality electronic‑structure datasets using automated and reproducible AiiDA‑based workflows for model training and benchmarking.
• Validate and benchmark the predictive performance of the models for advanced materials properties beyond st...