Quantum Chemistry ML Scientist for Drug Discovery

Roche; Basel; Hybrid; CHF 140.000 - 210.000; Vollzeit

Zusammenfassung

Roche and Genentech’s Computational Sciences Center of Excellence seek a Machine Learning Scientist to combine ML with quantum chemistry for small-molecule drug discovery. You will work on models powering drug design and collaborate with top researchers across Roche and academia.

Ideal candidates have deep ML expertise, hands-on quantum chemistry with Psi4/PySCF/ORCA, experience in Python and PyTorch/JAX, and a PhD or equivalent depth in a related field.

Qualifikationen

• Deep ML expertise with strong foundation in linear algebra, probability and optimization.
• Hands-on quantum chemistry experience and fluency with Psi4, PySCF, ORCA, and semi-empirical methods like xTB.
• Fluency in Python and ML frameworks such as PyTorch or JAX.
• PhD or equivalent depth in ML, computational chemistry, chemical engineering or related quantitative field.
• Public portfolio of relevant projects or publications demonstrating scientific excellence.

Aufgaben

• Create ML+quantum chemistry methods to model small-molecule energetics and interactions.
• Build synthetic datasets using quantum mechanics to guide new ML research directions.
• Develop deployable, robust, scalable, reproducible pipelines feeding molecular-design tools.
• Drive scientific impact via publications, open-source releases and talks.
• Collaborate with Roche and academic partners across computational and experimental teams.

Kenntnisse

Deep ML expertise

Linear algebra

Probability

Optimization

Python

PyTorch

JAX

Ausbildung

PhD or equivalent research depth in ML/comp chem/related field

Tools

Psi4

PySCF

ORCA

xTB

Jobbeschreibung

Roche and Genentech’s Computational Sciences Center of Excellence seek a Machine Learning Scientist to combine ML with quantum chemistry for small-molecule drug discovery. You will work on models powering drug design and collaborate with top researchers across Roche and academia.

Ideal candidates have deep ML expertise, hands-on quantum chemistry with Psi4/PySCF/ORCA, experience in Python and PyTorch/JAX, and a PhD or equivalent depth in a related field.