Job Description
Head of AI Research & Engineering
About Nxera Pharma
Nxera Pharma is establishing a new AI enabled discovery initiative to build a high throughput AI and physics driven GPCR discovery engine that augments our world class experimental capabilities and extensive proprietary structural and chemogenomic data assets originating from Heptares Therapeutics. This initiative sits within our newly formed Computational Sciences team alongside Research Informatics, Chem Informatics and Bio Informatics. AI is being deployed across the NxWaveTM platform, trained on the industry’s most extensive proprietary GPCR structure–ligand dataset and paired with our curated chemogenomic library of GPCR focused small molecules.
Our mission is to unlock the vast untapped potential of G-protein-coupled receptors (GPCRs) using computational and experimental innovation to design first-in-class therapeutics across metabolic, neurological, immunological, and rare diseases.
As part of Nxera’s mission to redefine how new medicines are discovered and to fully leverage advances in AI, quantum mechanics and next generation data integration, we are seeking a Head of AI Research & Engineering.
The Role
The Head of AI Research will be a key scientific and technical leader within Nxera, responsible for building and scaling our AI capabilities for molecular discovery.
This is a role for a mathematically grounded innovator who thrives at the intersection of algorithm development, biological modeling, and scalable engineering. You will lead the design of generative AI systems, protein co-folding architectures, and graph neural networks (GNNs) and agentic AI, that help uncover new therapeutic possibilities.
Working alongside leading computational scientists, data engineers, and domain experts, you will shape the future of AI-driven discovery at Nxera — advancing our mission to make precision medicines a reality.
What You’ll Do
* Define and deliver Nxera’s AI research & engineering strategy, driving innovation in molecular representation learning, protein structure modeling, and predictive algorithms for drug design.
* Lead the creation of graph-based and geometric deep learning architectures for molecular and structural data, including protein co-folding and multimer prediction.
* Oversee the mathematical and computational rigor underpinning all AI models — ensuring transparency, interpretability, and reproducibility.
* Build and inspire a cross-disciplinary team of AI engineers, applied mathematicians, and computational biologists, fostering a collaborative research environment.
* Collaborate across Discovery and Data Science teams to integrate AI models into experimental design and data interpretation pipelines.
* Lead the deployment of scalable AI infrastructure and Agentic AI for biomolecular computation and model lifecycle management.
* Engage with external research partners, academic collaborators, and technology providers to stay at the forefront of innovation in AI for drug discovery.
What You’ll Bring
* PhD (or equivalent experience) in Mathematics, Statistics, Computer Science, Computational Biology, or a related quantitative field.
* 10+ years of experience in AI, computational biology, or applied mathematics, with a proven record of leadership in algorithm development or AI platform design.
* Deep technical knowledge of PyTorch, TensorFlow, and cloud or HPC infrastructure for large-scale model training.
* Strong foundation in statistics, probability, optimization, and high-dimensional data analysis.
* Demonstrated success in translating AI research into applied outcomes in drug discovery, molecular design, or structural biology.
* Expertise in machine learning for molecular systems, including graph neural networks (GNNs), transformer architectures, and protein folding / co-folding prediction.
Why Join Nxera Pharma
* Lead the evolution of AI-driven molecular discovery in a company built on scientific integrity and purpose.
* Work at the nexus of mathematics, machine learning, and molecular biology, redefining how therapeutics are discovered.
* Collaborate with world-class researchers and engineers united by a mission to bring precision medicines to patients faster.
What’s in it for you?
* State-of-the-art R&D centre located in the heart of the Cambridge science cluster - for Cambridge hires
* Competitive compensation package including discretionary cash bonuses
* Eligible for grants of Restricted Stock Units
* 26 days annual leave in addition to public holidays plus the option to purchase an additional 5 days each year
* Employer contribution to pension
* Private Medical Insurance for employees and family and a cash plan for dental and optical reimbursement
* Health and wellbeing benefits including a subsidised individual gym membership
* Income protection to cover long term absences due to ill health
* Group Death in Service equal to 4x basic annual salary
At Nxera Pharma, we are passionate about delivering life-changing medicines to patients. We foster an open and welcoming environment where everyone can bring their authentic self to work, harnessing our individual strengths to succeed together.
We value our culture rooted in a diverse mix of minds, backgrounds, and abilities, with a deep sense of belonging. For us, inclusiveness is a reflex, not an initiative.
We are achieving this through a consistent commitment to fairness, equal opportunity, and equity.
Applications should include a CV and covering letter, providing a short description of the background of your interest in the role.
Join us at Nxera Pharma — where AI meets biology to transform the future of medicine.