Machine Learning Scientist - Agents for Applied Small Molecule Drug Design
Roche
•$147,600 - $310,800
About The Position
Join the small-molecule team within AI for Drug Discovery (AI4DD), formerly Prescient Design, at Roche and Genentech’s 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.
Requirements
- Experienced developing LLM-driven agents for scientific workflows and understanding 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.
- A record of scientific excellence evidenced by journal and conference publications or a public portfolio of relevant projects (e.g. hosted on GitHub/GitLab).
Nice To Haves
- 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.
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.
Benefits
- A discretionary annual bonus may be available based on individual and Company performance.
- Benefits detailed at the link provided below.
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What This Job Offers
Job Type
Full-time
Career Level
Mid Level
Education Level
Ph.D. or professional degree
