Senior/Principal AI Scientist for Large Molecule

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The Position

*Primary Purpose of Job*
The China Innovation Center of Roche (CICoR) is seeking a highly skilled Artificial Intelligence (AI) scientist to join the AI, Data and Digital (AIDD) team. This pivotal role focuses on applying cutting-edge AI/Machine Learning (ML) methodologies to large molecule drug discovery, especially antibodies, to revolutionize their design, discovery, optimization, and understanding. The successful candidate will work in an exciting and multidisciplinary environment alongside AI researchers, ML engineers, and computational scientists, committing to driving innovation through cutting-edge AI methods with real-world impact in the drug discovery field.

Responsibilities

• Lead the AI strategy to establish and develop capabilities for large molecule drug discovery to enhance drug portfolio success and R&D productivity in CICoR
• Identify, develop and implement advanced AI/ML models and solutions for antigen-antibody interactions, antibody design, engineering, and optimization
• Collaborate extensively with Biologics Discovery & Development (BDD) team including antibody engineers and experimental scientists to develop best- or first-in-class antibody therapeutics
• Explore and stay current in cutting edge AI models (e.g., multimodal, large language model, diffusion) for antibody de novo generation, affinity maturation, developability optimization, immunogenicity, dual specific antibody and new emerging portfolio needs
• Communicate with data scientists, AI researchers and informatics experts within AIDD and across Roche organization (e.g., pRED, Genentech, Roche Informatics) to exchange learnings and collaborate on projects
• (For Principal): Lead significant AI/ML projects/initiatives across CICoR or global Roche sites, providing technical leadership and mentorship

Requirements

• Ph.D. in Machine Learning, Computer Science, Computational Biology, Biological Science, Structural biology, Bioinformatics, Biophysics, Chemistry, or a closely related quantitative discipline

• Senior Scientist: Minimum 3+ years of industry experience (post-Ph.D) in applying AI/ML to biologics discovery (pharmaceutical, biotech, or relevant AI startup preferred)

• Principal Scientist: Minimum 7+ years of industry experience (post-Ph.D), demonstrating significant leadership in computational and AI/ML biologics discovery, a strong publication record, and proven mentorship ability

• Profound expertise in developing and applying state-of-the-art deep learning models (e.g., GNNs, Transformers, GANs, VAEs, Diffusion and LLMs)

• Strong programming skills in Python and proficiency in deep learning frameworks (PyTorch/TensorFlow)

• Deep understanding and hands-on experience on construction or modification of AI/ML and computational applications in large molecule drug discovery, for example:

• Protein structure prediction (e.g., AlphaFold3, ABodyBuilder2) for antigen-antibody complexes

• Antigen-antibody binding affinity prediction and optimization (e.g. AlphaBind)
• Protein sequence design and inverse folding (e.g., ProteinMPNN or AbMPNN for antibody CDRs, including ensemble methods)
• Computational protein modeling, design, and analysis (e.g., Rosetta, MOE) for antibody engineering, ligand docking, macromolecular interactions
• De novo antibody design by diffusion or foundation models (e.g., RFdiffusion, Chai-1/2) to generate a novel and high-affinity antibody

• Developability and multi-parameter optimization for antibodies with integrating high-thoughtput and automated wet-lab platforms (lab-in-the-loop)

• Strong passion for applying AI to drug R&D, continuous learning in large molecules, and excellent problem-solving skills

• Ability to critically assess, adapt, and innovate upon existing and cutting-edge AI/ML tools to solve novel biologics problems
• Experience in AIOps/MLOps, container orchestration (Kubernetes), cloud-native development, or high-performance computing (HPC) environments is a plus
• Strong communication skills in both English and Mandarin
• Self-motivated, collaborative and agile mindset, thriving in a fast-paced, innovative environment
• (For Principal): Proven leadership and track records in successfully driving impactful AI solutions and project management

Who we are

A healthier future drives us to innovate. Together, more than 100'000 employees across the globe are dedicated to advance science, ensuring everyone has access to healthcare today and for generations to come. Our efforts result in more than 26 million people treated with our medicines and over 30 billion tests conducted using our Diagnostics products. We empower each other to explore new possibilities, foster creativity, and keep our ambitions high, so we can deliver life-changing healthcare solutions that make a global impact.

Let's build a healthier future, together.

Roche is an Equal Opportunity Employer.