Machine Learning Scientist/Senior Machine Learning Scientist - Agents for Applied Small Molecule Drug Design, AI for Drug Discovery

The Opportunity

You will 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.

Collaborate widely with computational and experimental researchers at Roche and with academic partners.

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, with up to 2 years of industry research experience (Scientist) or 2+ years of industry research experience (Senior Scientist).
• 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.
• Hands-on experience working along the small molecule drug discovery value chain and an excitement to engage with chemists.
• Familiarity with structural biology datasets.

Qualifications

• 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, with up to 2 years of industry research experience (Scientist) or 2+ years of industry research experience (Senior Scientist).
• 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).

Pay

The expected salary range for this position, based on the primary location of San Francisco, is $147,600 - $274,000 for the ML Scientist, and $167,400 - 310,800 for the Senior ML Scientist.

For the primary of location of New York City, $141.100 - $262,100 for the ML Scientist, and $160,100 - 297,300 for the Senior ML Scientist.

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.

Benefits

This position also qualifies for the benefits detailed at the link provided below.

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