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 Synthesis Planning and Optimization. You will build ML methods that design molecules we can actually make — closing the loop between generative design and automated synthesis.
The Opportunity:
- Develop and advance machine learning methods for synthesis-aware molecular design across retrosynthesis, synthesis planning, molecular generation, and search in synthesizable chemical spaces.
- Integrate proprietary reaction and biochemical data to design the next generation of synthesis-aware models and workflows for hit finding and optimisation.
- Build robust, scalable pipelines for active-learning loops that interface directly with automated and high-throughput synthesis platforms.
- Design novel batch synthesis-planning algorithms that maximise chemical-space coverage, information gain and experimental efficiency.
- Drive scientific impact through publications, open-source releases, and conference talks.
- Collaborate widely with computational and experimental researchers at Roche and with academic partners.
Who you are:
- You bring deep machine-learning expertise with a strong foundation in linear algebra, probability and optimization, and hands-on experience in modern machine learning approaches such as graph-neural networks, sequence/language models and reinforcement learning.
- You are familiar with chemistry concepts relevant to synthesis planning and molecular optimisation as well as small molecule data and cheminformatics toolkits such as RDKit or Openeye.
- You are fluent in Python and have experience with modern ML frameworks like PyTorch or JAX as well as scientific software development.
- 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 with retrosynthesis or synthesis-planning models.
Experience with automated/high-throughput synthesis.
If designing molecules that move from screen to synthesis to patients excites you, apply now and help build self-driving discovery at Roche.
The expected salary range for this position based on the primary location of California for the Machine Learning Engineer is $147,600, - $274,000, and the Senior Machine Learning Engineer for California is $167,400 - $310,800. Actual pay will be determined based on experience, qualifications, geographic location, and other job-related factors permitted by law. A discretionary annual bonus may be available based on individual and Company performance. This position also qualifies for the benefits detailed at the link provided below.Benefits
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Where pay transparency applies, details are provided based on the primary posting location. For this role, the primary location is San Francisco. 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.
Genentech is an equal opportunity employer. It is our policy and practice to employ, promote, and otherwise treat any and all employees and applicants on the basis of merit, qualifications, and competence. The company's policy prohibits unlawful discrimination, including but not limited to, discrimination on the basis of Protected Veteran status, individuals with disabilities status, and consistent with all federal, state, or local laws.
If you have a disability and need an accommodation in relation to the online application process, please contact us by completing this form Accommodations for Applicants.
Skills Required
- Deep machine-learning expertise with strong foundation in linear algebra, probability, and optimization
- Hands-on experience with graph-neural networks, sequence/language models, and reinforcement learning
- Familiarity with chemistry concepts relevant to synthesis planning and molecular optimization
- Experience with cheminformatics toolkits such as RDKit or OpenEye
- Fluency in Python and experience with modern ML frameworks (PyTorch or JAX) and scientific software development
- PhD or equivalent research depth in machine learning, computational chemistry, chemical engineering, physics, statistics, or related quantitative field
- Record of scientific excellence via journal/conference publications or public portfolio (e.g., GitHub/GitLab)
- Experience with retrosynthesis or synthesis-planning models
- Experience with automated/high-throughput synthesis
Roche Compensation & Benefits Highlights
The following summarizes recurring compensation and benefits themes identified from responses generated by popular LLMs to common candidate questions about Roche and has not been reviewed or approved by Roche.
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Retirement Support — U.S. materials describe a 401(k) with both matching and an additional company contribution, supported by formal plan documents and true‑up features. This structure is positioned as a standout element of the total package, particularly at Genentech.
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Leave & Time Off Breadth — Time‑off provisions include substantial vacation, a year‑end shutdown, and a paid six‑week sabbatical after six years. These elements indicate a recharge‑oriented approach within the U.S. offering.
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Healthcare Strength — Company materials emphasize comprehensive medical, dental, vision, and mental‑health resources alongside well‑being programs. Benefits pages consistently highlight breadth across core health coverage elements.
Roche Insights
What We Do
Roche is a global pioneer in pharmaceuticals and diagnostics focused on advancing science to improve people’s lives. The combined strengths of pharmaceuticals and diagnostics under one roof have made Roche the leader in personalised healthcare – a strategy that aims to fit the right treatment to each patient in the best way possible. Roche is the world’s largest biotech company, with truly differentiated medicines in oncology, immunology, infectious diseases, ophthalmology and diseases of the central nervous system. Roche is also the world leader in in vitro diagnostics and tissue-based cancer diagnostics, and a frontrunner in diabetes management. Founded in 1896, Roche continues to search for better ways to prevent, diagnose and treat diseases and make a sustainable contribution to society. The company also aims to improve patient access to medical innovations by working with all relevant stakeholders. Thirty medicines developed by Roche are included in the World Health Organization Model Lists of Essential Medicines, among them life-saving antibiotics, antimalarials and cancer medicines. Roche has been recognised as the Group Leader in sustainability within the Pharmaceuticals, Biotechnology & Life Sciences Industry ten years in a row by the Dow Jones Sustainability Indices (DJSI).
