Machine Learning Scientist​/Senior Machine Learning Scientist - Synthesis Planning and Optimizat

Overview

A healthier future. It’s what drives us to innovate. To continuously advance science and ensure everyone has access to the healthcare they need today and for generations to come. Creating a world where we all have more time with the people we love. That’s what makes us Roche. Advances in AI, data, and computational sciences are transforming drug discovery and development.

Roche’s Research and Early Development organisations at Genentech (gRED) and Pharma (pRED) have demonstrated how these technologies accelerate R&D, leveraging data and novel computational models to drive impact. Seamless data sharing and access to models across gRED and pRED are essential to maximising these opportunities. The new Computational Sciences Center of Excellence (CoE) is a strategic, unified group whose goal is to harness the transformative power of data and Artificial Intelligence (AI) to assist our scientists in both pRED and gRED to deliver more innovative and transformative medicines for patients worldwide.

Develop and advance machine learning methods for synthesis-aware molecular design across retrosynthesis, synthesis planning, molecular generation, and search in synthesizable chemical spaces. Build ML methods that design molecules we can actually make — closing the loop between generative design and automated synthesis. 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.

• Design molecules that can be produced, bridging generative design and automated synthesis.
• Integrate proprietary reaction and biochemical data into synthesis‑aware models and workflows for hit finding and optimisation.
• Develop robust, scalable pipelines for active‑learning loops that interface with automated and high-throughput synthesis platforms.
• Design batch synthesis‑planning algorithms maximizing chemical‑space coverage, information gain, and experimental efficiency.
• Publish scientific findings, release open‑source software, and present at conferences.
• Collaborate with computational and experimental teams within Roche and external academic partners.

• Deep machine‑learning expertise with a strong foundation in linear algebra, probability, and optimisation.
• Hands‑on experience with modern machine‑learning approaches such as graph‑neural networks, sequence/language models, and reinforcement learning.
• Familiarity with chemistry concepts relevant to synthesis planning and molecular optimisation, and experience with small‑molecule data and cheminformatics toolkits such as RDKit or Open Eye.
• Fluent in Python and experienced with modern ML frameworks like PyTorch or JAX, plus scientific software development.
• 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 2years of industry research experience (Scientist) or 2+years (Senior Scientist).
• Record of scientific excellence evidenced by journal and conference publications or a public portfolio of relevant projects (e.g., hosted on Git Hub or Git Lab).

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

Relocation benefits are NOT available for this opportunity. 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 location of New York City , the ranges are $141,100–$262,100 for the ML Scientist, and $160,100–$297,300 for the Senior ML Scientist. Actual…