CuspAI
Applied AI/ML Engineer (Agents/RL)
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Applied AI/ML Engineer (Agents) – CuspAI
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
- 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) 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 system orchestrates complex, closed-loop scientific workflows:
- Autonomous decision-making
- Running simulations
- Driving experimental campaigns
- Discovering 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
Agentic Systems
- Design the agentic framework that powers our platform to discover new materials; spanning dynamic, multi-stage simulation workflows from literature-grounded hypothesis generation through to computational and experimental validation
- Build integrations connecting agents to:
- ML models
- Simulation engines
- Databases
- Heterogeneous compute backends
- Develop pipelines for agents to autonomously:
- Plan
- Schedule
- Execute
- Interpret computational tasks at scale and over long periods
- Utilize expert annotations from the Chemistry team to refine agent planning, retrieval, and decision-making
- Create evaluations to measure agent effectiveness
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Experimental Design
- Build agents that perform experimental design, applying approaches like:
- Bayesian optimization
- Active learning
- Sequential decision-making to decide what to compute or measure next
- Balancing exploration and exploitation across long-running discovery campaigns
- Ensure feedback loops between simulations and physical experiments so outcomes become durable knowledge, feeding back into agent knowledge bases and reasoning models
- Develop strategies for multi-fidelity and multi-objective decision-making, where agents must trade off elements like:
- Cost
- Time
- Uncertainty
- Simulations vs. physical experiments
Interdisciplinary Collaboration
- Collaborate closely with Chemists, Materials Scientists, and the rest of the Agent team to co-develop core orchestration intelligence
- Work on customer projects, implementing needs required for these engagements
Must-Have Skills and Qualifications
You must bring a passion for enabling scientists to tackle world-changing challenges in materials science, with a personal interest in CuspAI’s technology applications.
- Proficiency in the modern ML ecosystem (e.g., PyTorch or JAX), with experience scaling ML-driven systems from prototypes to production
- Strong software engineering skills, including:
- Building scalable systems in production environments
- Testing, modular design, CI/CD
- Scalable ML operations in production
- Ideal if you hold either:
- A PhD/Masters degree with 4–5 years of industry experience, or
- Less industry experience given your PhD qualifications
- Proactive builder mentality with a bias toward shipping and iteration
- Willingness to learn materials science (with a focus on experimental chemistry) to bridge interdisciplinary gaps
- Expertise in LLM-assisted programming, including a deep understanding of its strengths and limitations
Bonus Points (Not Critical)
- Experience applying ML models specifically for:
- Materials science
- Chemistry
- Drug discovery
- Background in agentic frameworks and building LLM-powered applications
- Experience with sequential decision-making methods:
- Bayesian optimization
- Active learning
- Bandits
- Reinforcement learning
- Applied to real-world systems
- Proficiency in advanced agentic-reasoning techniques such as:
- Planning models
- Self-improving systems
- Multi-tool agents
- RLHF/RLAIF workflows
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Additional Considerations
- Hybrid work scope: This role may be based in Cambridge, London, Amsterdam, or Berlin, with an expectation of in-office presence 3 days per week.
- Regular travel may be required for both collaboration and project oversight.
Join us in shaping the future of materials with AI. ** Together, we can create groundbreaking solutions for a more sustainable world.**
What We Offer
Here’s how we support your success and work-life balance:
- Competitive salary: Rewarded based on impact and growth
- Equity in CuspAI: You’ll have a stake in the company’s success
- Time off:
- 28 days holiday (DE, NL, UK)
- 21 days holiday (JP, SG, US)
- Plus all local public holidays
- ‘Gold Standard’ parental leave:
- 26 weeks (primary caregiver) at full pay
- 12 weeks (secondary caregiver) at full pay
- Professional development budget: Invested in your career growth to stay at the cutting-edge of the industry
- Meaningful impact: Directly drive sustainability and climate solutions through cutting-edge SOTA technology.
- True interdisciplinary collaboration: Work alongside world-class AI researchers, computational chemists, and experimental scientists in a knowledge-sharing, inclusive environment.
Equity and Inclusion
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 or civil partnership status
- Sexual orientation
- Gender identity
- Pregnancy or related conditions
- Veteran status
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 possible within reason to accommodate you.
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Jessica, London
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