Machine Learning Scientist/Senior Machine Learning Scientist - Synthesis Planning and Optimization, AI for Drug Discovery

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.

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, 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

• Experience with retrosynthesis or synthesis-planning models.
• Experience with automated/high-throughput synthesis.

Qualifications

• You have a PhD or equivalent research depth in machine learning, computational chemistry, 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 are fluent in Python and have experience with modern ML frameworks like PyTorch or JAX as well as scientific software development.
• 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.

Benefits

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