Machine Learning Scientist - Synthesis Planning and Optimization

About the role

Roche's Computational Sciences Center of Excellence (CoE) is looking for a Machine Learning Scientist or Senior Machine Learning Scientist in Synthesis Planning and Optimization within its AI for Drug Discovery team (formerly Prescient Design). The role builds machine learning methods that design molecules that can actually be made, closing the loop between generative design and automated synthesis.

Key responsibilities

• 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 synthesis-aware models and workflows for hit finding and optimisation.
• Build robust, scalable pipelines for active-learning loops that interface with automated and high-throughput synthesis platforms.
• Design novel batch synthesis-planning algorithms that maximise chemical-space coverage, information gain and experimental efficiency.
• Publish results, release open-source tools and speak at conferences.
• Collaborate with computational and experimental researchers at Roche and with academic partners.

Required profile

• PhD or equivalent research depth in machine learning, computational chemistry, chemical engineering or a related quantitative field (physics, statistics), with up to 2 years of industry research experience (Scientist) or 2+ years (Senior Scientist).
• Record of scientific excellence shown by journal and conference publications or a public portfolio of projects (e.g. GitHub/GitLab).
• Familiarity with chemistry concepts relevant to synthesis planning and small-molecule cheminformatics.

Required skills

• Deep machine learning expertise, including graph neural networks, sequence/language models and reinforcement learning.
• Fluent Python and experience with PyTorch or JAX.
• Cheminformatics toolkits such as RDKit or Openeye.
• Preferred: experience with retrosynthesis or synthesis-planning models and with automated/high-throughput synthesis.

What we offer

• Salary range of $147,600-$274,000 for the ML Scientist and $167,400-$310,800 for the Senior ML Scientist in San Francisco, with a possible discretionary annual bonus.
• Relocation benefits are not available for this opportunity.