Machine Learning Scientist - Quantum Chemistry

Roche Holding AG; Welwyn Garden City; On-site; GBP 120,000 - 180,000; Full time

Job summary

Roche Products Ltd. is seeking a Machine Learning Scientist to join the AI for Drug Discovery team within the Computational Sciences Center of Excellence.

You will combine ML with quantum chemistry to build fast, accurate models for small‑molecule research and collaborate with world‑class computational and experimental scientists. Applicants should have deep ML knowledge, experience with quantum chemistry toolkits (Psi4, PySCF, ORCA) and Python-based ML frameworks (PyTorch, JAX).

Qualifications

• PhD or equivalent in ML, chemistry, physics or related field.
• Hands-on quantum chemistry experience with Psi4, PySCF or ORCA.
• Fluency in Python and ML frameworks (PyTorch, JAX).
• Strong publications or portfolio (GitHub/GitLab) evidencing work.
• Experience in scientific software development and scaling ML.

Responsibilities

• Develop ML models for small-molecule energetics and interactions.
• Create deployable pipelines feeding molecular-design tools.
• Collaborate with Roche scientists and external partners.
• Publish findings and contribute to open-source releases.
• Build synthetic datasets using quantum mechanics.

Skills

Machine learning

Linear algebra

Probability

Optimization

Python

PyTorch

JAX

Education

PhD or equivalent

Tools

Psi4

PySCF

ORCA

xTB

Job description

The Position

Join the small-molecule team within AI for Drug Discovery (AI4DD), formerly Prescient Design, at Roche and Genentech’s Computational Sciences Center of Excellence as a Machine Learning Scientist / Senior Machine Learning Scientist in Quantum Chemistry. You will combine machine learning methods and 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.

The Opportunity

• Create cutting‑edge solutions that combine quantum chemistry and machine learning algorithm development to model small‑molecule energetics and protein–ligand interactions, from conformation and reactivity to binding affinity and free energy.
• Build synthetic datasets using quantum mechanics and related methods to shape novel research directions in ML.
• Develop deployable pipelines that are robust, scalable and reproducible, and feed directly into molecular‑design tools used across Roche.
• Drive scientific impact through publications, open‑source releases, and talks at internal and external conferences.
• Collaborate widely with world‑class computational and experimental researchers at Roche and with academic partners.

Who you are

• You bring deep machine‑learning expertise with a strong theoretical foundation in linear algebra, probability and optimization, and you build models from first principles.
• You have hands‑on quantum chemistry experience and fluency in toolkits such as Psi4, PySCF and ORCA, as well as semi‑empirical methods like xTB.
• You are fluent in Python and modern ML frameworks such as PyTorch or JAX.
• You hold a PhD or equivalent research depth in machine learning, computational chemistry, chemical engineering or a related quantitative field such as physics or statistics.
• You have a record of scientific excellence evidenced by journal and conference publications or a public portfolio of relevant projects (e.g. hosted on GitHub/GitLab).

Preferred

• Experience in scientific software development, scaling ML training, and applying models to drug discovery.
• Experience generating large‑scale synthetic datasets.

Location & Travel Requirements

This position must be based in either Welwyn Garden City in the United Kingdom (preferred) or Basel, Switzerland. Although this can be a hybrid role, there is an expectation of ongoing and sustained site presence, in compliance with local company site requirements.

Equal Opportunity Employer

The statements herein are intended to describe the general nature and level of work being performed by employees, and are not to be construed as an exhaustive list of responsibilities, duties, and skills required of personnel so classified. Furthermore, they do not establish a contract for employment and are subject to change at the discretion of Roche Products Ltd. At Roche Products we believe diversity drives innovation and we are committed to building a diverse and flexible working environment. All qualified applicants will receive consideration for employment without regard to race, religion or belief, sex, gender reassignment, sexual orientation, marriage and civil partnership, pregnancy and maternity, disability or age. We recognise the importance of flexible working and will review all applicants’ requests with care. At Roche difference is valued and we are proud to be an equal opportunity employer where you are encouraged to bring your whole self to work.