Machine Learning Researcher in London

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 to hire experienced AI Research Scientists at various levels of experience.

We are seeking an AI Senior Scientist with a strong background in algorithm development to expand the AI capabilities that power Nxera's discovery engine. You will design, implement, and deploy novel algorithms that accelerate the discovery and optimisation of small molecules and biologics targeting complex GPCR systems. This role offers the opportunity to apply your algorithmic expertise at the interface of machine learning, chemistry, and structural biology, with direct impact on our internal pipeline and global collaborations.

What You'll Do

• Algorithm Design & Development
  • Develop new AI/ML architectures and computational methods for:
  • De novo molecular generation using diffusion models, VAEs, GANs, and reinforcement learning.
  • Protein–ligand interaction prediction/co-folding via 3D graph neural networks (GNNs) and equivariant transformers.
  • Conformational landscape modelling and binding free energy prediction using deep physics-informed learning.
  • Active learning and Bayesian optimisation for iterative compound selection and design.
• Collaborate & Integrate
  • Work closely with computational chemists, biophysicists, and experimentalists to embed algorithms within Nxera's NxWaveTM workflows.
  • Translate algorithmic advances into usable models for hit discovery, virtual screening, and lead optimisation.
• Implementation & Evaluation
  • Prototype models using PyTorch, TensorFlow, or JAX.
  • Validate AI models against experimental datasets and benchmark performance across internal and public datasets.
  • Optimise algorithms for scalability, interpretability, and real-world application.
• Innovation & Research
  • Stay at the forefront of AI in molecular sciences — foundation models, diffusion models, self-supervised learning, generative chemistry.
  • Contribute to publications, patents, and conferences in AI drug discovery and computational science.

What You'll Bring

• You are a scientist who thrives at the intersection of machine learning and molecular science — rigorous, creative, and eager to solve the toughest problems in modern drug discovery.
• Essential Qualifications:
  • PhD (or equivalent experience) in Computer Science, Computational Chemistry, Applied Mathematics, or related quantitative field.
  • 3–7 years of experience in developing and applying AI algorithms in biopharma, biotech, or academic research.
  • Strong proficiency in Python and deep learning frameworks (PyTorch, TensorFlow, or JAX).
  • Proven track record in algorithm design for molecular or biological data.
• Desirable:
  • Experience with graph learning, transformers, or diffusion-based generative models for molecule design.
  • Solid understanding of structure-based drug design, chemoinformatics, or computational biology.
  • Knowledge of GPCR biology or protein–ligand interactions.
  • Familiarity with cloud computing and ML-Ops pipelines.
  • Contributions to open-source AI or computational chemistry projects.

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.