Applied ML Researcher (Force Fields and 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

We are seeking an ML Research Engineer (Machine Learning Force Fields) to advance our molecular simulation capabilities by developing next-generation computational methods and the robust infrastructure that powers them.

Note: You would be joining as a ‘Member of Technical Staff’, but the indicative job title above helps to explain the nature of this role. We are aiming to start interviewing for this role in May and would like to make an offer by the end of June.

Your Impact

In this role, you'll shape the simulation infrastructure that enables CuspAI to evaluate novel material candidates through atomistic physics. You'll bring these simulations to the accuracy and performance needed to power large-scale search campaigns, and design them to be flexible and versatile so they can be adopted quickly to new challenges. Your work will expand what is computationally tractable, accelerating the discovery of the breakthrough materials needed for a sustainable future.

What You Will Do

Models

• Train, fine-tune, and distill machine learning force fields.

• Research and develop novel ML force field architectures suited to production simulation workloads.

Systems & infrastructure

• Integrate these models into public and in-house high-performance simulators.

• Develop training and inference architectures for large-scale training, data generation, and simulation.

• Distribute these workloads via Ray to scale across our compute infrastructure.

• Build the system with modularity in mind, so components can be reused across many kinds of chemistry.

Science & collaboration

• Build an active learning system that closes the loop between simulation, data generation, and training.

• Develop interfaces that make the system easy for domain scientists to use and extend.

• Collaborate closely with computational chemists on density functional theory (DFT) data generation and validation.

Must Have Skills and Qualifications:

• You are motivated by the opportunity to build foundational tools and infrastructure that enable scientists to work on world-changing challenges.

• Demonstrated technical excellence in both research and implementation; you have a track record of building high-quality, performant systems rather than just writing theoretical papers.

• Exceptional coding skills with a strong command of modern software engineering practices.

• Deep production or research experience with distributed machine learning systems.

• PhD (or comparable professional experience) in a relevant quantitative field (e.g. Computer Science, Physics, Applied Mathematics, Computational Science, Machine Learning) with a strong foundation in computational methods.

• A genuine and explicit interest in the potential applications of AI within materials science and chemistry.

Bonus Points (But Not Critical):

• Experience with deploying, training, and modifying machine learning force fields. Note: this is a strong bonus, but not required for exceptional candidates.

• Experience with management of atomistic data.

• Experience with Density Functional Theory.

• Experience with molecular simulation methods (MCMC, MD).

• Experience with graph neural network design.

• Experience with Cloud infrastructure and Kubernetes.

• A track record of published research at top-tier venues in ML (e.g. NeurIPS, ICML) or computational physics.

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.