Hybrid Quantum ML Scientist for Drug Discovery

Roche; Welwyn; Hybrid; GBP 90,000 - 130,000; Full time

Job summary

Roche seeks a Machine Learning Scientist to join the small-molecule team within AI for Drug Discovery (AI4DD) at Roche and Genentech’s Computational Sciences Center of Excellence. You will combine machine learning with quantum chemistry to build fast, accurate models that power small-molecule drug discovery.

You will work with world-class computational and experimental scientists and leverage proprietary datasets and state-of-the-art compute.

Qualifications

• Deep machine-learning expertise with strong foundation in linear algebra, probability and optimization.
• PhD or equivalent research depth in ML, computational chemistry, chemical engineering or related field.
• Publications or portfolio of relevant projects (e.g. GitHub).

Responsibilities

• Combine machine learning with quantum chemistry to build fast, accurate models for small-molecule drug discovery.
• Create synthetic datasets using quantum mechanics and related methods to guide research directions.
• Develop deployable, scalable pipelines feeding molecular-design tools used across Roche.
• Publish findings and contribute to open-source releases and talks at conferences.

Skills

ML theory

Linear algebra

Probability

Optimization

Python

PyTorch

JAX

Publications

Education

PhD or equivalent research depth

Tools

Psi4

PySCF

ORCA

xTB

Job description

Roche seeks a Machine Learning Scientist to join the small-molecule team within AI for Drug Discovery (AI4DD) at Roche and Genentech’s Computational Sciences Center of Excellence. You will combine machine learning with quantum chemistry to build fast, accurate models that power small-molecule drug discovery.

You will work with world-class computational and experimental scientists and leverage proprietary datasets and state-of-the-art compute.