At a Glance
- Tasks: Combine machine learning and quantum chemistry to revolutionise drug discovery.
- Company: Join Roche and Genentech's innovative Computational Sciences team.
- Benefits: Competitive salary, research opportunities, and collaboration with top scientists.
- Other info: Dynamic environment with opportunities for scientific publications and career growth.
- Why this job: Make a real impact in healthcare by developing cutting-edge solutions.
- Qualifications: PhD in relevant field and expertise in machine learning and quantum chemistry.
The predicted salary is between 60000 - 80000 £ per year.
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, Py SCF and ORCA, as well as semi‑empirical methods like x TB.
You are fluent in Python and modern ML frameworks such as Py Torch or JAX.
You hold a Ph D 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 Git Hub/Git Lab).
Preferred Experience in scientific software development, scaling ML training, and applying models to drug discovery.
Experience generating large‑scale synthetic datasets.
Location
