Genentech
Senior Machine Learning Scientist, AI for Drug Discovery (Small Molecule Drug Di
Genentech, South San Francisco, California, us, 94083
Overview
Senior Machine Learning Scientist, AI for Drug Discovery (Small Molecule Drug Discovery) – Genentech. This role is within Roche's AI for Drug Discovery (AIDD) group (Prescient Design), focusing on developing and applying machine learning methods to accelerate small molecule drug discovery.
The Opportunity: At Roche's AI for Drug Discovery group, we are revolutionizing drug discovery with cutting-edge machine learning techniques. Prescient Design is developing methods, techniques, and systems to transform how drugs are designed. We are seeking a highly motivated ML Scientist to drive research on Machine Learning for Drug Discovery, with a focus on Small Molecule Drug Discovery (SMDD). The successful candidate will develop, deploy, and deliver innovative ML solutions that accelerate molecular design, prediction, and hypothesis generation, working closely with computational and experimental collaborators across gRED and Roche. Responsibilities
Design, build, and apply machine learning methods to key challenges in small molecule drug discovery, including molecular property prediction, protein–ligand modeling, chemical reactivity, and synthesizability. Develop robust and scalable ML pipelines that integrate with cheminformatics, structural biology, and computational chemistry tools. Collaborate with computational chemists, medicinal chemists, structural biologists, and experimental scientists to generate testable hypotheses and guide design decisions. Curate, integrate, and leverage diverse biochemical, biophysical, and chemical datasets to power ML models and workflows. Explore and apply a range of ML approaches — from deep learning (transformers, graph neural networks) to physics-informed and hybrid methods — for impactful applications in drug discovery. Deploy models and workflows into production research environments, ensuring reproducibility and scalability. Contribute to and drive publications, present results at internal and external scientific conferences, and help make code and workflows open source. Qualifications
You have a PhD in the physical sciences (e.g., Chemistry, Physics, Chemical Engineering) or quantitative fields (e.g., Computer Science, Statistics, Applied Mathematics) with 0 - 3 years experience, or equivalent industry research experience. You have a strong background in scientific software development and ML engineering, with demonstrated ability to design, train, and deploy ML models. You have experience working with biochemical, chemical, or biophysical datasets; familiarity with cheminformatics and small molecule drug discovery concepts. You are fluent in Python and experience with modern ML frameworks (e.g., PyTorch, JAX, TensorFlow, Hugging Face). You have familiarity with commonly used toolkits for chemical modeling (e.g., RDKit, OpenEye, OpenMM, Schrödinger). Preferred
Experience with cloud platforms (AWS, GCP, or Azure), version control (Git), and CI/CD pipelines. Record of scientific excellence evidenced by at least multiple publications in a scientific journal or conference. Public portfolio of projects available on GitHub/GitLab is a plus. Benefits
Relocation benefits are available for this job posting. The expected salary range for this position, based on the location of California, is $167,400 - 310,800. 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. Details
Seniority level: Mid-Senior level Employment type: Full-time Job function: Information Technology and Engineering 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. We’re unlocking community knowledge in a new way. Experts add insights directly into each article, started with the help of AI.
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Senior Machine Learning Scientist, AI for Drug Discovery (Small Molecule Drug Discovery) – Genentech. This role is within Roche's AI for Drug Discovery (AIDD) group (Prescient Design), focusing on developing and applying machine learning methods to accelerate small molecule drug discovery.
The Opportunity: At Roche's AI for Drug Discovery group, we are revolutionizing drug discovery with cutting-edge machine learning techniques. Prescient Design is developing methods, techniques, and systems to transform how drugs are designed. We are seeking a highly motivated ML Scientist to drive research on Machine Learning for Drug Discovery, with a focus on Small Molecule Drug Discovery (SMDD). The successful candidate will develop, deploy, and deliver innovative ML solutions that accelerate molecular design, prediction, and hypothesis generation, working closely with computational and experimental collaborators across gRED and Roche. Responsibilities
Design, build, and apply machine learning methods to key challenges in small molecule drug discovery, including molecular property prediction, protein–ligand modeling, chemical reactivity, and synthesizability. Develop robust and scalable ML pipelines that integrate with cheminformatics, structural biology, and computational chemistry tools. Collaborate with computational chemists, medicinal chemists, structural biologists, and experimental scientists to generate testable hypotheses and guide design decisions. Curate, integrate, and leverage diverse biochemical, biophysical, and chemical datasets to power ML models and workflows. Explore and apply a range of ML approaches — from deep learning (transformers, graph neural networks) to physics-informed and hybrid methods — for impactful applications in drug discovery. Deploy models and workflows into production research environments, ensuring reproducibility and scalability. Contribute to and drive publications, present results at internal and external scientific conferences, and help make code and workflows open source. Qualifications
You have a PhD in the physical sciences (e.g., Chemistry, Physics, Chemical Engineering) or quantitative fields (e.g., Computer Science, Statistics, Applied Mathematics) with 0 - 3 years experience, or equivalent industry research experience. You have a strong background in scientific software development and ML engineering, with demonstrated ability to design, train, and deploy ML models. You have experience working with biochemical, chemical, or biophysical datasets; familiarity with cheminformatics and small molecule drug discovery concepts. You are fluent in Python and experience with modern ML frameworks (e.g., PyTorch, JAX, TensorFlow, Hugging Face). You have familiarity with commonly used toolkits for chemical modeling (e.g., RDKit, OpenEye, OpenMM, Schrödinger). Preferred
Experience with cloud platforms (AWS, GCP, or Azure), version control (Git), and CI/CD pipelines. Record of scientific excellence evidenced by at least multiple publications in a scientific journal or conference. Public portfolio of projects available on GitHub/GitLab is a plus. Benefits
Relocation benefits are available for this job posting. The expected salary range for this position, based on the location of California, is $167,400 - 310,800. 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. Details
Seniority level: Mid-Senior level Employment type: Full-time Job function: Information Technology and Engineering 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. We’re unlocking community knowledge in a new way. Experts add insights directly into each article, started with the help of AI.
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