Applied AI​/ML Engineer; Agents​/RL

Position: Applied AI/ML Engineer (Agents/RL)
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 rapid growth in our core AI capabilities, we are seeking an experienced  Applied AI/ML Engineer (Agents/RL)  to  design and build the intelligent agents that power our autonomous materials discovery engine .

Your Impact
You will be instrumental in developing the "artificial brain" of our agentic materials discovery engine. This is responsible for  orchestrating complex, closed‑loop scientific workflows, autonomously making decisions, running simulations , and driving experimental campaigns to find breakthrough materials faster than ever before.

Your work will directly accelerate CuspAI’s path to finding solutions for global sustainability challenges.

What You Will Do
Existing systems

Find the best ways to use existing LLMs and sub agents to generate and use data in our platform

Make improvements based on labelling provided by Chemistry team

Create a framework to evaluate effectiveness of agents

New systems

Design and build tool‑using agents that discover new materials

Implement workflows in the CuspAI platform that involve agentic search

Experimental design

Build agents that can perform experimental design  (e.g. Bayesian Optimization)

Integrate experimental design agent(s) with computational components of the platforms

Combine systems and experimental design elements (computational and experimental actions) into one agentic workflow

Interdisciplinary Collaboration

Work closely with Chemists, Materials Scientists, and the rest of the Agent team to co‑develop our core orchestration intelligence

Must Have Skills and

Qualifications:

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 CuspAI is building.

Strong software engineering skills  (building systems at scale in a production environment)

If you have  a Masters degree and 4-5 yrs industry experience  this would be ideal, but we will also consider you if you have a PhD and slightly less experience in industry

Experience with  reinforcement learning  (designed and implemented reinforcement learning algorithms)

You have a  proactive builder mentality  with a bias toward shipping and iteration

Willingness to learn about materials science , and in particular experimental chemistry - to learn the vocabulary of the discipline to meaningfully interact with other stakeholders

Bonus Points (But Not Critical):

Experience applying  ML or RL  models specifically for materials science, chemistry, or drug discovery applications

Experience with  agentic frameworks  and building LLM‑powered applications

Deep knowledge of  transformer architectures  and experience with prompt engineering for complex, multi‑step tasks

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 our other offices for collaboration and project oversight.

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)…