Principal AI Scientist in Chemistry, Pharmaceutical Sciences

ASTRAZENECA UK LIMITED; Newtown; On-site; GBP 70,000 - 90,000; Full time

Job summary

A leading pharmaceutical company is seeking a Principal AI Scientist to drive innovation in drug development through agentic AI systems. This role involves collaborating across scientific, digitization, and IT teams, and leading design and implementation of AI solutions within complex workflows. The ideal candidate will have a PhD in natural sciences, industrial experience in drug design, and expertise in generative AI applications. Join us to shape the future of AI in pharmaceuticals.

Qualifications

• PhD in natural sciences required.
• Several years of industrial experience in drug design or development.
• Expert knowledge in generative AI applications.

Responsibilities

• Lead the design of AI systems for scientific discovery.
• Deliver AI-based drug development solutions.
• Collaborate across teams for impactful AI integration.
• Represent the group in internal and external forums.
• Foster a culture connecting lab innovation and computational methods.

Skills

Generative AI

Pharmaceutical Chemistry

Computational Chemistry

Chemical Informatics

Project Leadership

Communication Skills

Education

PhD in Natural Sciences

Job description

Overview

We are now seeking a Principal AI Scientist to join our team in Cambridge or Macclesfield, UK. This role will be at the heart of driving agentic AI and cross-departmental digital transformation within Pharmaceutical Sciences. We are looking for a candidate who is experienced in deploying graph-based deep learning and/or agentic AI systems in chemistry, drug delivery and formulation science and is skilled at harnessing and connecting scientific knowledge from complex data. The ideal candidate will have demonstrated success embedding AI solutions within scientific teams, working collaboratively across departments, and navigating a landscape rich in existing and evolving digital platforms. You\'ll leverage your expertise to develop and lead our efforts in implementing agentic AI solutions into predict-first driven drug development workflows, bridge experimental and data science, and work with automation specialists to implement self-learning lab concepts. You will help shape our approach to leveraging AI models, designing orchestration and prompt engineering strategies, and collaborate to ensure we are at the forefront of fundamental AI developments.

Responsibilities

• Lead the design and implementation of agentic AI systems to facilitate scientific discovery and drive productivity.
• Deliver agentic AI and generative AI based solutions for drug development tasks.
• Embed within and collaborate across scientific, digitisation, and IT teams to ensure that AI-driven solutions are both impactful and well-integrated into current workflows.
• Represent the group internally and externally, sharing insights on how best to deploy agentic AI to unlock data-driven value within R&D.
• Foster a scientific culture that connects lab innovation with advanced computational methods leading to a predict-first mindset in early drug development.
• Collaborate internally and externally to pursue the development of foundation models for Chemistry, Manufacturing and Control (CMC).

Qualifications

• PhD in natural sciences.
• Several years of industrial experience in the field of drug design, pharmaceutical chemistry, or drug development.
• Expert knowledge in using generative AI applied to drug design and development (e.g. Graph ML and representation learning; agentic AI and orchestration; scientific data integration).
• Domain knowledge in computational chemistry, chemical informatics, and/or laboratory and data workflows preferred.
• Excellent communication skills, written and spoken; self-motivated team player.
• Experience in project leadership.
• Demonstrated system-level design and platform thinking.
• Demonstrated external reputation (e.g. via internationally recognised publication track record).