About the Role
PhysicsX is seeking individuals to join their deep-tech company, which is accelerating hardware innovation using AI-driven simulation software. The role involves applying machine learning techniques to solve complex problems in materials science and computational chemistry, with opportunities to influence research workstreams and contribute to production-ready pipelines.
Responsibilities
- Work closely with a multi-disciplinary team to employ and advance state-of-the-art machine learning techniques for materials problems.
- Develop and apply machine learning interatomic potentials (MLIPs) to model atomistic systems.
- Design and run experiments on large-scale chemistry and materials datasets, iterating on model architectures.
- Own research workstreams from model development through to evaluation on real-world materials problems.
- Collaborate with the broader research team to ensure models are robust, reproducible, and translatable into production-ready pipelines.
- Work on high-performance computing infrastructure for atomistic simulations and generative modelling.
- Communicate work internally and externally through publications, workshops, and customer conversations.
- Mentor colleagues with less experience in computational chemistry or materials ML.
Requirements
- Enthusiasm for applying machine learning to real-world materials science and computational chemistry challenges.
- Ability to scope and effectively deliver research projects, balancing rigour with pragmatism.
- Strong problem-solving skills and ability to translate materials or chemistry challenges into computational formulations.
- Excellent collaboration and communication skills with research colleagues, engineers, and customers.
- Hands-on experience in using and fine-tuning at least one MLIP backend (e.g., MACE, FAIRChem/OCP) and integrating it into larger computational frameworks.
- Direct experience with established chemistry and materials benchmark datasets (e.g., OC20, OC22, Materials Project).
- Proficiency in Python.
- Experience working in high-performance computing environments.
- Experience contributing towards a large multi-module codebase.
- Experience with generative models, preferably applied to molecular or materials systems.
Skills
- Machine learning
- Materials science
- Computational chemistry
- Machine learning interatomic potentials (MLIPs)
- Python
- High-performance computing (HPC)
- Generative models
Location
- Shoreditch office
Work Type
- Hybrid
Experience Level
- Multiple levels and positions
- PhD
Education Level
- PhD in computational chemistry, physics, materials science or a closely related field.
Benefits
- Equity options
- 10% employer pension contribution
- Free office lunches
- Enhanced parental leave (3 months full pay paternity, 6 months full pay maternity)
- YellowNest nursery scheme
- 25 days of Annual Leave (+ Public Holidays)
- Private medical insurance (100% employee cover)
- Wellhub Subscription
- Eye tests
- Personal development support
- Employee Assistance Programme (EAP)
- Bike2Work scheme
- Season ticket loan
- Octopus EV salary sacrifice
About the Company
- PhysicsX is a deep-tech company with roots in numerical physics and Formula One, dedicated to accelerating hardware innovation at the speed of software.
- We are building an AI-driven simulation software stack for engineering and manufacturing across advanced industries.
- Our customers include leading innovators in Aerospace & Defense, Materials, Energy, Semiconductors, and Automotive.
Equal Opportunity
- We value diversity and are committed to equal employment opportunity regardless of sex, race, religion, ethnicity, nationality, disability, age, sexual orientation or gender identity.
- We strongly encourage individuals from groups traditionally underrepresented in tech to apply.
- To help make a change, we sponsor bright women from disadvantaged backgrounds through their university degrees in science and mathematics.
- We collect diversity and inclusion data solely for the purpose of monitoring the effectiveness of our equal opportunities policies and ensuring compliance with UK employment and equality legislation.
- This information is confidential, used only in aggregate form, and will not influence the outcome of your application.
