Senior Quantum Chemistry ML Scientist

F. Hoffmann-La Roche AG; Basel; Hybrid; CHF 99,000 - 154,000; Full time

Job summary

Roche invites applications for a Machine Learning Scientist in Quantum Chemistry within AI for Drug Discovery at Roche. You will combine machine learning with quantum chemistry to build fast, accurate models for small‑molecule drug discovery, collaborating with world‑class scientists across Roche.

You should have deep ML expertise, strong quantum chemistry experience with Psi4/PySCF/ORCA, Python and modern ML frameworks, and a PhD or equivalent in a quantitative field.

Qualifications

• Deep ML expertise with strong theoretical foundation.
• Hands-on quantum chemistry experience with standard toolkits.
• Record of publications or public projects in ML/chemistry.

Responsibilities

• Develop ML models for small-molecule energetics and protein–ligand interactions.
• Create deployable pipelines for molecular design tools.
• Collaborate with Roche scientists and external partners.

Skills

Machine learning

Linear algebra

Probability

Optimization

Python

PyTorch

JAX

Quantum chemistry

Psi4

PySCF

ORCA

xTB

Education

PhD in ML/comp chemistry/chem eng/physics

Tools

GitHub

GitLab

Job description

Roche invites applications for a Machine Learning Scientist in Quantum Chemistry within AI for Drug Discovery at Roche. You will combine machine learning with quantum chemistry to build fast, accurate models for small‑molecule drug discovery, collaborating with world‑class scientists across Roche.

You should have deep ML expertise, strong quantum chemistry experience with Psi4/PySCF/ORCA, Python and modern ML frameworks, and a PhD or equivalent in a quantitative field.