Senior/Principal Machine Learning Scientist, Structure and Simulation (AI for Drug Discovery) (New York)

The PositionA 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.Advances in AI, data, and computational sciences are transforming drug discovery and development. Roche’s 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. ​The OpportunityAt Roche's AI for Drug Discovery (AIDD) group (Prescient Design), we are developing models to drive a step-change in machine learning for drug discovery. We are interested in building models that transform drug discovery from a balkanized process -- different models for every drug modality; different models for structure-based hit finding versus ligand-based lead optimization; simulation methods for high-concentration properties that can't interact with black-box methods for affinity -- into a unified one. We are looking for exceptional, experienced machine learning scientists with strong engineering abilities who want to perform high quality research at the intersection of machine learning and biology that have direct impact in therapeutic discovery.In this role, you will:As a Senior Scientist: Develop novel machine learning methods to answer challenging research questions in large molecule drug discovery Work with biological and chemical data from heterogeneous sources Contribute to an initiative to consolidate projects in machine learning theory into a single coherent model for lab-in-the-loop drug discoveryAs a Principal Scientist: Develop novel machine learning methods to answer challenging research questions in large molecule drug discovery Work with biological and chemical data from heterogeneous sources Lead an initiative to consolidate projects in machine learning theory into a single coherent model for lab-in-the-loop drug discoveryWho you areFor a Senior Scientist Significant education in computer science or the life and physical sciences, or equivalent work experience: for example, anything from a BS+7 to PhD+2 years, with experience designing and building machine learning systems, particularly for molecules and biological sequences. Demonstrated experience with Python and deep learning libraries such as PyTorch, TensorFlow, or JAX. Familiarity with areas of modern machine learning research, such as reinforcement learning, sampling, and multimodal representation learning. Demonstrated research experience, including at least one first author publication or equivalent. Strong communication and collaboration skills Portfolio of computational projects (available on e.g. GitHub)For a Principal Scientist Significant education in computer science or the life and physical sciences, or equivalent work experience: for example, anything from a BS+10 to PhD+5 years, with experience designing and building machine learning systems, particularly for molecules and biological sequences. Demonstrated experience with Python and deep learning libraries such as PyTorch, TensorFlow, or JAX. Familiarity with areas of modern machine learning research, such as reinforcement learning, sampling, and multimodal representation learning. Demonstrated research experience, including at least one first author publication or equivalent. Strong communication and collaboration skills Portfolio of computational projects (available on e.g. GitHub)Relocation benefits are NOT available for this job postingThe expected salary range for this position, based on the primary location of San Francisco, is $147,800 - 274,400 of hiring range for the Senior Scientist, and $172,400 - 320,200 for the Principal Scientist. For the primary of location of New York City, $141,300 - 262,500 for the Senior Scientist, and $164,900 - 306,300 for the Principal 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 #tech4lifeAIGenentech 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.Job SummaryJob number: 202602-104123Date posted : 2026-02-18Profession: Research & DevelopmentEmployment type: Full time