Machine Learning Scientist/Senior Machine Learning Scientist, Agents for Applied Small Molecule Drug Design, AIDD

Aimlroles; San Francisco (CA); Hybrid; USD 167,000 - 311,000; Full time

Benefits offered by this job

Discretionary annual bonus

Job summary

Genentech seeks a Machine Learning Scientist to design, build, and deploy AI agents for small molecule drug discovery. You will collaborate with medicinal chemists, computational chemists, and experimental researchers to push AI-driven discovery forward.

The role emphasizes building reliable scientific software, contributing publications or open-source projects, and advancing AI methods in drug design. Strong Python and ML framework experience is required.

Qualifications

• PhD or MS/BS with substantial ML/CS or chemistry background.
• Strong Python programming and software engineering skills for reliable scientific software.
• Hands-on experience designing, building, and evaluating AI agents across workflows.

Responsibilities

• Design, build and deploy AI agents for small molecule drug discovery.
• Collaborate with chemists and biologists to test agents in real scenarios.
• Implement and deploy computational tools for drug discovery and AI systems.
• Shape technical direction by identifying high-impact problems and new initiatives.
• Pursue cutting-edge ML research to advance drug discovery.
• Publish findings and share workflows and code.

Skills

Python

AI agents

Communication

Collaboration

Publications/Software contributions

GNNs

Generative models

PyTorch

TensorFlow

Hugging Face

ML fundamentals

Portfolio

Education

PhD in a relevant field

BS/MS with 5+ years

Computational chemistry background

Tools

Claude Agent SDK

LangGraph

Job description

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.

The Opportunity

We are seeking a Machine Learning Scientist / Senior Machine Learning Scientist to create the next generation of small molecule drug discovery systems, powered by AI agents. You will join the small molecule team within Roche/Genentech's AI for Drug Discovery (AI4DD) organization, formerly Prescient Design, to combine advances in AI with extensive scientific data, resources, and world-class drug discovery experts. You will play a central role in shaping and building these agentic systems from the ground up to push the boundaries of what AI can achieve in the search for new medicines.

In this role, you will:

• Design, build and deploy AI agents to tackle the biggest challenges in small molecule drug discovery.
• Partner with medicinal and computational chemists, structural biologists, and experimental researchers to test and refine agents in real drug discovery scenarios.
• Implement and deploy computational tools for small molecule drug discovery, including external and internal software, and developing new methods.
• Shape the team's technical direction by identifying high-impact scientific problems and turning ambitious ideas into new initiatives.
• Pursue cutting-edge computational and machine learning research to develop new models, methods, and tools that advance small molecule drug discovery.
• Share your work through scientific publications, open-source code and workflows, and presentations at leading conferences.

Who you are:

• PhD with 0-3 years of relevant experience, or BS/MS with 5+ years of relevant industry experience, in machine learning, computer science, computational chemistry, chemical engineering, or a related quantitative/scientific field such as statistics or physics.
• Strong Python programming and software engineering skills, with experience building, debugging, and maintaining reliable scientific software or AI systems.
• Hands-on experience designing, building, and evaluating AI agents using frameworks such as the Claude Agent SDK, LangGraph, or similar, including tool integration and multi-step workflows for scientific applications.
• Foundational understanding of chemistry and the core concepts of small molecule drug design.
• Evidence of strong technical or scientific contributions through research publications, impactful software, or AI systems you have built.
• Excellent communication and collaboration skills: able to explain technical ideas clearly, listen closely to scientific partners, give and receive constructive feedback, and take ownership of shared outcomes.

Preferred:

• Practical experience designing, training, and evaluating ML models/methods for scientific or molecular applications (e.g. graph neural networks, generative models, etc.). Proficiency with modern ML frameworks (e.g., PyTorch, JAX, TensorFlow, Hugging Face).
• Understanding of core machine learning foundations.
• A public portfolio of relevant projects available online (e.g., on GitHub/GitLab) is a plus.

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 of location of New York City, $141.100 - $262,100 for the ML Scientist, and $160,100 - 297,300 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 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.