Machine Learning ScientistSenior Machine Learning Scientist Agents for Applied Small Molecule Drug Design, AI for Drug Discovery

A healthier future. Its 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. Thats what makes us Roche.

Advances in AI data and computational sciences are transforming drug discovery and development. Roches 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.

Join the small-molecule team within AI for Drug Discovery (AI4DD) formerly Prescient Design at Roche and Genentechs 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.

• 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.

• 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.

Relocation benefits are NOT available for this opportunity

The expected salary range for this position based on the primary location of San Francisco is $147600 - $274000 for the ML Scientist and $167400 - 310800 for the Senior ML Scientist. For the primary of location of New York City $141.100 - $262100 for the ML Scientist and $160100 - 297300 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. This position also qualifies for the benefits detailed at the link provided below.

Benefits

#ComputationCoE

#tech4lifeComputationalScience

#tech4lifeAI

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 companys 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.

If you have a disability and need an accommodation in relation to the online application process please contact us by completing this form Accommodations for Applicants.