Machine Learning Scientist/Senior Machine Learning Scientist - Agents for Applied Small Molecule Drug Design, AI for Drug Discovery
Roche · CA, US
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About the Role
Join the small-molecule team within AI for Drug Discovery (AI4DD) at Roche and Genentech’s Computational Sciences Center of Excellence as a Machine Learning Scientist / Senior Machine Learning Scientist. 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.
Responsibilities
- 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.
Requirements
- Experienced developing LLM-driven agents for scientific workflows and understand how to orchestrate tools and models reliably.
- Strong machine-learning foundations in linear algebra, probability and optimization.
- Hands-on experience with GNNs, sequence/language models and reinforcement learning.
- Fluent in Python and modern agentic coding environments such as LangChain.
- Fluent in ML frameworks such as PyTorch or JAX.
- Fluent in cheminformatics toolkits like RDKit or OpenEye.
- PhD or equivalent research depth in machine learning, computer science, chemical engineering or a related quantitative field such as physics or statistics.
- Up to 2 years of industry research experience (Scientist) or 2+ years of industry research experience (Senior Scientist).
- Record of scientific excellence evidenced by journal and conference publications or a public portfolio of relevant projects (e.g. hosted on GitHub/GitLab).
- 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.
Skills
- Machine Learning
- LLM-driven agents
- Linear Algebra
- Probability
- Optimization
- GNNs
- Sequence/Language Models
- Reinforcement Learning
- Python
- LangChain
- PyTorch
- JAX
- RDKit
- OpenEye
- Cheminformatics
Location
- San Francisco
- New York City
Work Type
- Full-time
Experience Level
- Scientist (up to 2 years industry research experience)
- Senior Scientist (2+ years industry research experience)
Education Level
- PhD or equivalent research depth in machine learning, computer science, chemical engineering or a related quantitative field such as physics or statistics
Salary/Compensations
- San Francisco ML Scientist: $147,600 - $274,000
- San Francisco Senior ML Scientist: $167,400 - $310,800
- New York City ML Scientist: $141,100 - $262,100
- New York City Senior ML Scientist: $160,100 - $297,300
Benefits
- Discretionary annual bonus may be available based on individual and Company performance.
- Qualifies for benefits detailed at the provided link.
About the Company
- Roche’s Research and Early Development organisations at Genentech (gRED) and Pharma (pRED) are leveraging data and novel computational models to accelerate R&D.
- 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 scientists in both pRED and gRED to deliver more innovative and transformative medicines for patients worldwide.
Equal Opportunity
- 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 company's 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.