Roche's Research and Early Development organisations at Genentech (gRED) and Pharma (pRED) need to leverage advances in AI, data, and computational sciences to accelerate drug discovery and development. 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) aims to harness the transformative power of data and Artificial Intelligence (AI) to assist scientists in delivering more innovative and transformative medicines.
Requirements
- Demonstrated experience with machine learning libraries in production-ready workflows (e.g., PyTorch + Lightning + Weights and Biases)
- Experience with physical modeling methods (e.g., molecular dynamics) and cheminformatics toolkits (e.g., rdkit)
- Previous focus on one or more of these areas: molecular property prediction, computational chemistry, de novo drug design, medicinal chemistry, small molecule design, self-supervised learning, geometric deep learning, Bayesian optimization, probabilistic modeling, statistical methods.
- Public portfolio of computational projects (available on e.g. GitHub).
Responsibilities
- Develop machine learning and computational workflows to analyze existing, and design new, small and large molecules.
- Design, develop, and deploy new techniques for machine learning based molecular optimization for the analysis and design of small and large molecule drugs within target-driven design campaigns.
- Work with molecular simulation, property prediction based on sequence and/or 2D/3D structure, guided generation, cofolding, ranking, target/pocket/epitope assessment, or de novo design.
- Form close working relationships with small molecule and protein therapeutic development efforts across the gRED organization.
- Work on existing projects and generate new project ideas.
Other
- PhD degree in a quantitative field (e.g., Computer Science, Chemistry, Chemical Engineering, Computational Biology, Physics, and/or the like), or MS degree and 3+ years of industry experience.
- Record of achievement, including at least one high-impact first author publication or equivalent.
- Excellent written, visual, and oral communication and collaboration skills.
- This opportunity needs to be based in South San Francisco, New York City, or Basel
- Relocation benefits are available for this job posting
