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Head of Data
CuspAISingapore, SGSenior
Apply 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 company growth and expanding external data partnerships, we are seeking a Head of Data to lead the team and set CuspAI’s data strategy.
Your impact
This is a rare opportunity to define the data foundation of a frontier AI company, working closely with world-leading AI experts, materials science researchers and partnerships to drive the expansion of our data portfolio and consequent modeling capabilities.
What You Will Do
Data Strategy
Build and own CuspAI's data strategy in close partnership with the leadership team, translating research and commercial priorities into a clear, prioritised view of the data assets we need and the sequence in which we need them.
Establish and maintain a rigorous, evidence-led framework to identify high-value data opportunities and architect scalable acquisition or generation pathways.
Make and defend build-vs-buy-vs-partner decisions, and be accountable for the outcomes.
Data Acquisition & Asset Creation
Set up and drive initiatives to acquire and build proprietary data assets including commercial licensing, academic and national lab collaborations, targeted experimental campaigns, high-throughput computational generation, and internal lab data generation.
Scope, stand up and oversee data generation programmes end to end, from experimental design and cost model through to delivery of ML-ready assets.
Build and maintain a pipeline of prospective data partners across industry, academia, instrument and simulation vendors, and commercial data providers.
Key collaborators
Own the relationship with our research leads: understanding their data and codesigning data strategies in their research areas
Identify, evaluate and propose new data partnerships and deals to our Partnerships team, arriving with a clear thesis on strategic value, data quality, exclusivity, cost and integration effort.
Collaborate with Finance on the data budget allocating spends against strategic priority and expected return.
Design and run the data request process - how requests are submitted, triaged, prioritised, resourced and tracked
Act as the single point of accountability for data commitments made to the research organisation.
Leadership
Lead, grow and develop the Data team, spanning data acquisition, curation, data architecture and data engineering.
Set the standards for data quality, provenance and interoperability that the team works to, and hold the bar.
Represent CuspAI's data work to external partners, research collaborators, and across the company
Must Have Skills and Qualifications:
Substantial experience owning data strategy or a data acquisition function at a research-intensive organisation - a frontier AI lab, a deep-tech or materials/chemicals/energy company, a national lab, or a research institute - with clear accountability for outcomes rather than execution alone.
PhD in Chemistry, Physics, Materials Science, Chemical Engineering, Computational Chemistry or a related discipline - or equivalent depth of scientific research experience - with enough technical grounding to interrogate data quality and experimental design first-hand.
Demonstrated experience originating and shaping external data partnerships: sourcing counterparties, running diligence, and working with commercial and legal colleagues to get deals done.
Experience managing a meaningful budget, with the commercial judgement to prioritise spend, negotiate terms and justify significant investments.
Experience leading and growing technical teams, and a genuine appetite for building a team rather than only running one.
Deep familiarity with the materials and chemical data landscape across experimental and computational domains — for example ICSD, the Cambridge Structural Database, NOMAD, Materials Project — and a realistic understanding of what each is and is not good for.
Working knowledge of how experimental data is actually produced: lab workflows, instrument outputs, ELN/LIMS systems, unit conventions, incomplete metadata, and what it takes to turn any of it into an ML-ready asset.
Sufficient technical fluency (Python, SQL, data modelling concepts, ML training data requirements) to work as a peer with data engineers and ML researchers, set direction, and evaluate technical proposals critically.
Exceptional communicator and relationship-builder
Bonus Points (But Not Critical):
Direct experience with high-throughput experimentation, lab automation, robotics or self-driving lab platforms - specifying them, buying them, or running them.
Hands-on familiarity with characterisation techniques and their data (XRD, spectroscopy, adsorption isotherms, electron microscopy, device measurements) and with where their failure modes lie.
Experience with high-throughput computational screening and DFT codes (e.g. VASP, Quantum ESPRESSO) and the economics of generating computational data at scale.
Experience negotiating data-sharing agreements, data standards or interchange formats, and navigating IP, licensing and confidentiality constraints on scientific data.
A strong existing network across materials research groups, national labs, instrument vendors or industrial R&D organisations.
Familiarity with data engineering practice — ETL/ELT, schema validation, data contracts, workflow orchestration — sufficient to hold engineering teams to a high standard.
Additional Considerations
This role could be based in our Singapore (Preferred), 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.