Machine Learning Scientist – Quantum Chemistry

About the role

Join Roche's AI for Drug Discovery team to develop fast, accurate machine‑learning models that combine quantum chemistry with small‑molecule drug discovery. You will work with world‑class computational and experimental scientists and leverage proprietary datasets and high‑performance compute.

Key responsibilities

• Create cutting‑edge solutions that model small‑molecule energetics, protein‑ligand interactions, and binding affinities using quantum chemistry and ML algorithms.
• Build synthetic datasets with quantum‑mechanics methods and develop robust, scalable pipelines that feed directly into molecular‑design tools used across Roche.
• Drive scientific impact through publications, open‑source releases, and conference presentations.

Required profile

• PhD or equivalent research depth in machine learning, computational chemistry, chemical engineering, physics, statistics or a related quantitative field.
• Proven record of scientific excellence demonstrated by journal or conference publications or a public portfolio of relevant projects.
• Hands‑on experience with quantum chemistry toolkits (Psi4, PySCF, ORCA, xTB) and strong theoretical foundation in linear algebra, probability and optimization.

Required skills

• Fluent Python programming.
• Experience with modern ML frameworks such as PyTorch or JAX.
• Knowledge of quantum chemistry software (Psi4, PySCF, ORCA, xTB).