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 building agents for applied small-molecule drug design. You will develop autonomous, LLM-driven agentic workflows that orchestrate ML models, physics-based methods, and cheminformatics tools to accelerate discovery, working with world-class chemists and structural biologists.

The Opportunity:

• Design, build, and apply agentic workflows and ML models for key challenges in small-molecule drug design.
• Fine-tune foundation models for drug discovery relevant topics using internal and external datasets and tools.
• Optimize agent-derived hypotheses in close collaboration with world-class computational and medicinal chemists and structural biologists.
• Drive scientific impact through publications, open-source releases, and conference talks.

Who you are:

• You are experienced developing LLM-driven agents for scientific workflows and you understand how to orchestrate tools and models reliably.
• You bring strong machine-learning foundations in linear algebra, probability and optimization, with hands-on experience with GNNs, sequence/language models and reinforcement learning.
• You are fluent in Python and modern agentic coding environments such as LangChain,  ML frameworks such as PyTorch or JAX, as well as cheminformatics toolkits like RDKit or OpenEye.
• You hold a PhD or equivalent research depth in machine learning, computer science,  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:

• Hands-on experience orchestrating multi-tool or multi-agent scientific pipelines.
• Hand-on experience working along the small molecule drug discovery value chain and an excitement to engage with chemists
• Familiarity with structural biology datasets

If you want to put autonomous AI to work discovering the medicines patients need next, apply now and help build the future of drug design 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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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.

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