Director of AI Research & Engineering

Nxera Pharma Co.; Greater London; On-site; GBP 125,000 - 150,000; Full time

Job summary

An innovative pharmaceutical company is seeking a Director of AI Research & Engineering to lead the development of advanced AI and machine learning capabilities in drug discovery. This role focuses on integrating AI into various aspects of the discovery pipeline, enhancing processes like structure determination and ligand discovery. The ideal candidate will have a PhD in a related field, experience in AI/ML applications, and a proven track record in leadership and innovation. Competitive compensation and benefits are offered, including a modern R&D center in Cambridge.

Benefits

Competitive compensation package

Discretionary cash bonuses

Private Medical Insurance

Employer contribution to pension

Health and wellbeing benefits

Qualifications

• 5+ years of experience applying AI/ML to life sciences, drug discovery, or healthcare innovation.
• Proven leadership in developing and deploying AI systems at scale.
• Publications or patents in deep generative chemistry or protein design.

Responsibilities

• Lead the design and deployment of AI methods in Nxera’s discovery pipeline.
• Collaborate with chemists and biophysicists to integrate AI models with experimental pipelines.
• Oversee scalable data infrastructure and model lifecycle management.

Skills

AI/ML application in life sciences

Generative models

Protein structure prediction

Molecular property prediction

Natural-language processing

Graph neural networks

Deep learning frameworks

Cloud-native ML infrastructure

Chemoinformatics

Team leadership

Education

PhD in Computer Science or related field

Tools

PyTorch

TensorFlow

JAX

AWS SageMaker

Azure ML

Job description

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 NxWave™ 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 Director of AI Research & Engineering.

The Role

We are seeking a visionary Director of AI Research to lead the design, development, and deployment of advanced AI and machine learning capabilities across Nxera’s discovery pipeline.

This role will accelerate the evolution of NxWave™, embedding AI throughout structure determination, ligand discovery, and translational biology. You will bridge data science, structural biology, and chemistry, transforming how Nxera generates, analyses, and applies biological knowledge.

What You’ll Do

• Help define and implement Nxera’s enterprise-level AI strategy to scale intelligent automation across discovery and design including:
• Algorithmic Innovation
• Drive the application and development of advanced AI methods, including:
• Generative models for de novo ligand and peptide design (e.g. diffusion models, VAEs, GANs, reinforcement learning).
• Protein structure prediction and conformational modelling using graph neural networks (GNNs) and equivariant transformers.
• Molecular property prediction via multitask learning, transfer learning, and self-supervised pretraining on molecular graphs.
• Active learning and Bayesian optimisation to prioritise compounds for synthesis and assay.
• Natural-language processing (NLP) and retrieval-augmented generation (RAG) for mining scientific literature and experimental reports.
• Multi-modal integration of structural, chemical, and biological data using embedding fusion and transformer-based architectures.
• Integrate with NxWave™
• Collaborate with computational chemists and biophysicists to integrate AI models with experimental pipelines such as cryo-EM, crystallography, and high-throughput screening.
• Data Infrastructure & Governance
• Oversee design of scalable data pipelines, model lifecycle management, and ML-Ops infrastructure for secure and reproducible research.
• Build and lead a high-performing AI research & engineering team, mentoring scientists and engineers to deliver impactful, production‑ready models.
• Partner with global AI and cloud technology leaders to co‑develop new discovery algorithms.

What You’ll Bring

You combine deep technical expertise with a passion for translating AI breakthroughs into transformative medicines.

Qualifications

• PhD (or equivalent) in Computer Science, Computational Biology, Applied Mathematics, or related quantitative discipline.
• 5+ years of experience applying AI/ML to life sciences, drug discovery, or healthcare innovation.
• Proven leadership in developing and deploying deep learning or generative AI systems at scale.
• Proficiency in frameworks such as PyTorch, TensorFlow, or JAX; and experience with cloud-native ML infrastructure (AWS SageMaker, Vertex AI, Azure ML).
• Demonstrated understanding of chemoinformatics, molecular docking, free‑energy prediction, or structure-based drug design workflows.
• Experience with co‑folding.
• Publications or patents in deep generative chemistry, protein design, or foundation models.
• Familiarity with graph transformer architectures, diffusion models, or LLMs for scientific reasoning.

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.