CuspAI Cambridge, England, United Kingdom
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.
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 the 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 platform
* 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
* Someone who is excited about enabling scientists to work on world‑changing challenges and has a personal interest in the technology CuspAI is building.
* Strong software engineering skills (building systems at scale in a production environment).
* Ideal: Masters degree and 4–5 years of industry experience, but PhD candidates with slightly less industry experience are also considered.
* Experience with reinforcement learning (designed and implemented RL algorithms).
* A proactive builder mentality with a bias toward shipping and iteration.
* Willingness to learn about materials science, and in particular experimental chemistry, and to learn the discipline’s vocabulary to interact meaningfully with 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 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.
CuspAI is an equal‑opportunity 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.
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