Application Scientist (Molecular Modelling & Simulation)

CuspAI is the frontier AI company on a mission to solve the breakthrough materials needed to power human progress. While nature took billions of years to perfect molecules, we are harnessing AI to unlock trillion-dollar materials breakthroughs in months, not millennia. Our founding team is the most cited in the world, comprised of world-class researchers in AI, chemistry and engineering.

We are working on some of the hardest and most important challenges including energy, clean water, the future of compute, and carbon capture, and this is just the start of what our 'search engine' for next-generation materials will unlock.

We invite you to be part of a diverse, innovative team at the intersection of AI and materials science, working to create impactful partnerships that drive innovation, scalability, and industry collaboration. This work matters. Your work matters.

We’re on the cusp of the on-demand materials era. Join us.

Due to growth, we are seeking an experienced Application Scientist (Molecular Modelling & Simulation)* to support customers and internal teams in applying computational chemistry and materials modeling methods to real-world problems. You will bridge cutting-edge simulation science and practical application, helping users get the most out of our software and methods across molecular systems and soft matter.

*Note that you would be joining as a ‘Member of Technical Staff’, but the job title above hopefully helps to explain the nature of this role.

As an Application Scientist, you will sit at the heart of CuspAI's mission to compress materials discovery from millennia into months. You will be the bridge between our frontier AI and simulation capabilities and the real materials problems our partners need solved.

Your day-to-day work will move discovery campaigns forward end to end: scoping new projects, building and deploying the simulation and machine-learning workflows that drive them, and interpreting results into insight that customers can act on. By combining molecular dynamics, electronic-structure methods, and ML-driven approaches into reliable, application-specific pipelines, you will directly determine how fast and how confidently we can identify the next breakthrough material.

You will shape outcomes on both sides of the partnership. For customers, you will translate ambitious materials goals into concrete, deliverable discovery campaigns and stand behind the science that underpins them. Internally, your hands-on experience will feed directly into R&D and product, sharpening CuspAI's internal platform for next-generation materials and ensuring it reflects what practitioners need.

In short, you will turn cutting-edge computational science into tangible materials breakthroughs, putting world-class molecular modeling to work for a more sustainable future.

• Contribute to developing project scopes, including ideation and planning of new materials discovery campaigns.

• Significantly contribute to interdisciplinary materials discovery projects, including setup, data acquisition, interpretation, and working closely with customers.

• Develop, validate, and deploy application-dependent machine learning and simulation workflows for molecular and soft-matter systems, including molecular dynamics, electronic structure calculations, and more.

• Collaborate closely with internal R&D and product teams to translate customer needs and real-world deployment challenges into direct product improvements.

• Represent the company as a technical domain expert at conferences, workshops, and customer meetings to drive industry collaboration.

• PhD (or MSc with equivalent experience) in Chemistry, Physics, Materials Science, Chemical Engineering, or a related field.

• Extensive application experience in computational chemistry/molecular modeling to materials science problems

• A goal-oriented approach to materials discovery — the ability to reason about which technique fits which question, and where experimental validation adds the most value.

• Demonstrated ability to combine insights from multiple methods (e.g., quantum chemistry, molecular simulation, and experimental data) to reach testable conclusions

• Strong hands-on expertise in preparing, deploying, and analysing Molecular Dynamics simulations

• Proficiency in Density Functional Theory (DFT) and working knowledge of electronic structure theory and quantum chemical methods

• Demonstrated experience with soft matter systems (e.g., polymers, liquids, surfactants, colloids, biomolecular or self-assembling systems).

• Strong scripting/programming skills (e.g., Python) and familiarity with HPC environments.

• Experience in the application of Machine-Learning Interatomic Potentials (MLIPs)

• Prior experience working within an early-stage startup environment or in a customer-facing technical support/solutions capacity.

This role could be based in our Cambridge, London, Amsterdam or Berlin offices, with the expectation of being in the office three days per week. Additionally, there may be regular travel required to other locations for collaboration and project work.