Application Scientist (Mesoscale / Coarse Grained Force Fields)

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 expansion into a new area, we are seeking an Application Scientist (Mesoscale / Coarse‑Grained Force Fields) to bridge the gap between our frontier AI models and real‑world industrial materials challenges.

Your Impact

In this role you will be building the mesoscale simulation frameworks and coarse‑grained force field methodologies that bridge molecular discovery with macroscopic material performance, which is critical for delivering actionable, high‑impact breakthroughs for our global partners.

Your main focus initially will be leading the technical delivery for 1‑2 key client projects, acting as the subject‑matter expert in mesoscale phenomena. Over time, you will play a foundational role in scaling our ML platform’s capabilities from the atomic level to the larger‑scale structures required for next‑generation polymers, membranes, and complex fluids.

What You Will Do

Method Development & Research

• Design and implement novel coarse‑graining strategies to enable the simulation of large‑scale material systems.
• Develop and refine mesoscale force fields, specifically working with Martini 3 and related frameworks.
• Collaborate with our AI Research team to integrate machine learning models into mesoscale simulation workflows.

Partner Project Execution

• Work closely with our early partners to understand their specific materials challenges and translate them into technical simulation requirements.
• Execute high‑fidelity Molecular Dynamics and mesoscale simulations to validate AI‑driven material candidates.
• Deliver technical reports and insights that demonstrate the value of CuspAI’s technology in solving partner‑specific problems.

Interdisciplinary Collaboration

• Partner with the Particle Simulation ML team to explore overlaps between generative AI and particle‑based modeling.
• Act as the internal authority on mesoscale methods, providing guidance to AI researchers on physical constraints and realistic material behaviours.
• Participate in cross‑functional sprints to build out CuspAI's core infrastructure for multi‑scale materials discovery.

Must Have Skills and Qualifications

• Deep expertise in parameterizing mesoscale coarse‑grain force fields and working extensively with mesoscale methods (e.g. Martini 3).
• Solid software engineering foundations with strong proficiency in Python and experience with MD simulation packages (e.g. GROMACS, LAMMPS).
• A demonstrated background in both Machine Learning (ML) and Molecular Dynamics (MD), with the ability to navigate both disciplines comfortably.
• Strong communication skills and the ability to work directly with external partners to define and deliver complex technical projects.
• You are someone who gets excited about the opportunity to enable scientists to work on world‑changing challenges in this domain, with a personal interest in the potential applications of the technology that Cusp is building.

Bonus Points (But Not Critical)

• An academic background (PhD or equivalent) in Materials Science, Physics, Chemistry, or Chemical Engineering focused on multi‑scale modelling.
• Experience in “ML for Physics” (e.g. Neural Network Force Fields or learned coarse‑graining).
• Previous experience in an early‑stage startup or a client‑facing technical role.
• Familiarity with high‑performance computing environments and cloud‑based simulation scaling.

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 plus equity package so you have a stake in the success of the company.
• 28 days holiday.
• Professional development budget for scientific conferences and technical training.
• Opportunity to work at the forefront of AI‑driven scientific discovery with world‑class researchers.
• Direct impact on advancing materials science through cutting‑edge technology.
• Collaborative environment bridging AI research, computational chemistry, and experimental science.

Equal Opportunity Statement

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.