Senior Specialist, Data Science & AI

Overview

In this role, you apply advanced AI to low molecular weight drug discovery, working within a global AI research team to develop and benchmark AI methods for hit generation, lead optimization, and pre-clinical analysis. You will define evaluation frameworks and metrics that relate model performance to scientific decisions, and integrate AI into DMTA cycles to speed up discovery. Collaboration with cross-functional teams and clear communication of impact are essential, with a focus on delivering defensible, scalable AI solutions in drug design.

Responsibilities

• Develop, adapt and evaluate state-of-the-art AI/ML models for drug discovery applications (hit generation, lead optimization, pre-clinical analysis)
• Establish rigorous evaluation and benchmarking frameworks for model robustness and validity
• Define translatable metrics linking model performance to downstream decisions and experimental efficiency
• Integrate AI approaches into design-make-test-analyze (DMTA) cycles
• Collaborate with Engineering and Product Development teams to deliver AI solutions
• Communicate progress and impact to multidisciplinary stakeholders
• Collaborate cross-functionally with chemists, DMPK, structural biology, disease-area scientists and AI experts
• Maintain strong, clear communication and collaboration within a global AI research team

Key requirements

• 4+ years of experience in innovation, development, deployment and support of ML data management and modeling
• Strong Python coding proficiency and deep learning frameworks
• Experience with version control systems (GitHub, git, subversion, bitbucket)
• Expertise in molecular AI/ML areas (generative chemistry, structure-based drug design, QSAR, ADME PK, protein-ligand modelling, docking, scoring, pose assessment, multi-objective optimization, uncertainty estimation)
• Experience applying AI-driven molecular design to drug discovery tasks and understanding of drug development processes
• Ability to balance requirements, manage expectations, and drive results in a complex environment
• Excellent interpersonal and communication skills for diverse audiences

• team-player attitude
• excellent interpersonal and communication skills
• ability to translate analytical concepts for diverse audiences
• Python
• deep learning frameworks
• generative chemistry

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