Machine Learning Scientist - Quantum Chemistry

Roche; Welwyn; On-site; GBP 60,000 - 80,000; Full time

Job summary

Roche is seeking a Machine Learning Scientist to join its small-molecule team in Welwyn. This role involves combining machine learning with quantum chemistry to enhance small-molecule drug discovery processes.

The ideal candidate will have deep expertise in machine learning, hands-on experience in quantum chemistry, skills in Python and relevant tools, and a PhD in a quantitative field. Join Roche to contribute to innovative drug discovery methods.

Qualifications

• Deep machine-learning expertise with a strong theoretical foundation.
• Hands-on quantum chemistry experience and fluency in relevant toolkits.
• Record of scientific excellence with publications or projects.

Responsibilities

• Create solutions combining quantum chemistry and machine learning.
• Build synthetic datasets to shape research directions.
• Develop deployable pipelines for molecular-design tools.

Skills

Machine learning expertise

Quantum chemistry experience

Fluency in Python

Expertise with Psi4, PySCF

Scientific excellence

Education

PhD or equivalent research depth in a relevant field

Tools

PyTorch

JAX

Job description

At Roche you can show up as yourself, embraced for the unique qualities you bring. Our culture encourages personal expression, open dialogue, and genuine connections, where you are valued, accepted and respected for who you are, allowing you to thrive both personally and professionally. This is how we aim to prevent, stop and cure diseases and ensure everyone has access to healthcare today and for generations to come. Join Roche, where every voice matters.

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.

If building physics‑grounded machine learning models that bring better medicines to patients faster is your calling, apply now and help shape the future of small‑molecule drug discovery.

Where pay transparency applies, details are provided based on the primary posting location. For this role, the primary location is Welwyn. If you are interested in additional locations where the role may be available, we will provide the relevant compensation details later in the hiring process.

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.