Experienced Principal AI Scientist in Chemistry, Pharmaceutical Sciences Full-time NEW

Principal Ai Scientist

Do you have the expertise and passion to harness Artificial Intelligence (AI) for drug development in the pharmaceutical industry? Join AstraZeneca and use your expertise to implement ground-breaking methodologies, accelerate digital innovation, and help deliver life-changing medicines to patients worldwide. This isn't just a role, it's your opportunity to transform the future of medicine and improve millions of lives.

AstraZeneca is a global, science-driven biopharmaceutical business and our innovative medicines are used by millions of patients worldwide. Ultimately, our aim is to work towards a cure for some of the world's most complex diseases. Whether that's by shaping the patient ecosystem and focusing on outcomes, or by progressing potential medicines and accelerating their launch.

Pharmaceutical Sciences at AstraZeneca delivers the therapies of the future through scientific leadership in drug delivery, design of synthetic routes, and manufacturing of Active Pharmaceutical Ingredients and drug products. In essence, we are working “from molecule to medicine” to develop medicines for our patients today and tomorrow.

The Predictive Science, Digital, and Automation (PSDA) department leads the digital transformation of Pharmaceutical Sciences to drive innovation, optimize drug development, and enable data- and predict-first driven decisions. We develop and apply computational chemistry, machine learning (ML), and Artificial Intelligence (AI) methodologies – coupled with user centric informatics for seamless data capture, integration, insight, and prediction. This is coupled with strong leadership and expertise to advance lab and process automation all to accelerate projects.

We are now seeking for 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.

Your core responsibilities will include:

• 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, digitization, 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 & externally to pursue the development of foundation models for Chemistry, Manufacturing and Control (CMC)

Essential requirements for the role:

• 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 recognized publication track record)

At AstraZeneca, we turn ideas into life changing medicines and strive to continuously meet the unmet needs of patients worldwide. Working here means being entrepreneurial, thinking big, and working together to make the impossible a reality.

Ultimately, it's more than a job. We know that our work impacts people with serious conditions, many of whom have no other alternatives. That's what drives us – the potential to impact over one billion patients worldwide.

Location: Cambridge or Macclesfield UK

Salary: Competitive + Excellent Benefits

So, what's next? Are you already imagining yourself joining us? Good, because we can't wait to hear from you! Welcome with your application; CV and cover letter, no later than 15 February 2026.