Application Scientist (Molecular Modelling & Simulation)

About CuspAI

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.

The Role

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.

Your Impact

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.

What You Will Do

Customer Engagement & Campaign Scoping

• 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.

Workflow Development & Simulation Deployment

• 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.

Cross-Functional Collaboration & Product Input

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

Technical Representation

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

Must Have Skills and Qualifications:

• 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.

Bonus Points (But Not Critical):

• 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.

Additional Considerations

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.

What We Offer

• A competitive salary: We value and reward impact and growth

• Equity in CuspAI: You have a stake in the success of the company

• Time off to stay fresh: 28 days holiday (DE, NL, UK) or 21 days holiday (JP, SG, US), in addition to local public holidays

• ‘Gold Standard’ parental leave: 26 weeks (primary caregiver) and 12 weeks (secondary caregiver) at full pay – we look after you and your family while we work on the most important materials discovery problems together

• Professional development budget: We invest in your career development so you can stay up to date with the latest industry knowledge or add to your skills to increase impact and growth

• Solve meaningful problems: See how your work has a direct impact on advancing materials science and solving sustainability and climate-related problems through the creation and application of bleeding-edge SOTA technology and revolutionary techniques

• True interdisciplinary teamwork: Be part of a deeply collaborative environment bridging AI research, computational chemistry, and experimental science – work with world-class researchers and engineers who enjoy sharing knowledge and supporting each other

Join us in shaping the future of materials with AI. Together, we can create groundbreaking solutions for a more sustainable world.

CuspAI is an equal opportunities employer committed to building a diverse and inclusive workplace. We do not discriminate on the basis of sex, race, religion or belief, ethnic or national origin, disability, age, citizenship, marital, domestic or civil partnership status, sexual orientation, gender identity, pregnancy or related condition (including breastfeeding), veteran status, or any other basis protected by applicable law.

We actively encourage applications from all backgrounds and value the unique perspectives and contributions that diversity brings to our team.

Please let us know If you require any specific adjustments during or after the interview process. We will do everything we can within reason to accommodate.