cuspai - Scientific Software Engineer (Polymer Simulations)
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Requirements
• Extensive expertise in polymer simulation. You've worked across multiple projects and know from experience what breaks and why. You don't just run simulations; you understand them. • Hands-on experience with mapping simulations onto experiments including proven ability to reproduce and explain real-life trends. • The ability to build simulation workflows from scratch. We need someone who can design and implement methods, not just configure existing pipelines. When the right tool doesn't exist, you write it. • Readiness to reach beyond your primary toolkit. Polymer simulations are intrinsically multi-method, multi-scale, and multi-discipline, and we expect you to be able to pick up and implement approaches as the science demands. • Strong software engineering skills, with proficiency in Python, large-scale projects, and hands-on experience with simulation packages such as GROMACS or LAMMPS, and ASE or commercial equivalents. • The communication skills to work effectively across disciplines — AI researchers, computational chemists, and experimentalists will all be your collaborators. • A PhD or equivalent in Materials Science, Physics, Chemistry, or Chemical Engineering, with a focus on multi-scale or polymer modelling. • Prior experience in AI4Science such as generative molecular models, machine learning force fields, or property predictions. • Familiarity with first-principles simulation methods • Experience with HPC environments or cloud-based simulation at scale. • Prior experience in a startup or client-facing technical role. • 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.
Responsibilities
• Method Development & Research • Design and implement atomistic simulation workflows for polymer systems from polymerisation and melt equilibration through to production runs. • Reach beyond MD and implement complementary simulation techniques to tackle complex industry problems • Collaborate with our AI Research team to integrate machine learning models into atomistic simulation workflows, helping bridge the gap between learned representations, simulations, and experiments. . • Experimental Validation & Partner Collaboration • Work closely with experimental partners to ensure simulation outputs are grounded in and validated against real lab measurements — trends must be reproducible, and results must be explainable. • Translate partner materials challenges into concrete simulation strategies, then execute and deliver findings with the clarity and rigour that industrial collaborations require. • Interdisciplinary Collaboration • Act as internal expert on polymer science, providing guidance to AI researchers on physical constraints and realistic material behaviours. • Work fluidly across a team of ML researchers, computational chemists, and experimentalists — contributing independently while building on a wide base of complementary expertise around you. • Contribute to CuspAI's core infrastructure and roadmap for multi-scale materials discovery
Benefits
• 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 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.
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