Machine Learning Scientist – Quantum Chemistry

About the role

Roche's Computational Sciences Center of Excellence (AI for Drug Discovery / AI4DD, Small-Molecule Team) is hiring a Machine Learning Scientist to combine ML with quantum chemistry for small-molecule drug discovery, building models for molecular energetics and protein-ligand interactions, generating synthetic datasets, and developing deployable pipelines. Requires a PhD in machine learning, computational chemistry, or a related quantitative field, hands-on quantum chemistry tool experience (Psi4, PySCF, ORCA), and Python/PyTorch or JAX fluency. Based in Welwyn Garden City, UK (preferred) or Basel, Switzerland.

Similar positions