Application Scientist (Molecular Modelling & Simulation)

Due to growth, we are seeking an experienced Application Scientist (Molecular Modelling & Simulation) to support customers and internal teams in applying computational chemistry and materials modeling methods to real-world problems. You will bridge cutting-edge simulation science and practical application, helping users get the most out of our software and methods across molecular systems and soft matter.

As an Application Scientist, you will sit at the heart of CuspAI's mission to compress materials discovery from millennia into months. You will be the bridge between our frontier AI and simulation capabilities and the real materials problems our partners need solved.

Your day-to-day work will move discovery campaigns forward end to end: scoping new projects, building and deploying the simulation and machine-learning workflows that drive them, and interpreting results into insight that customers can act on. By combining molecular dynamics, electronic-structure methods, and ML-driven approaches into reliable, application-specific pipelines, you will directly determine how fast and how confidently we can identify the next breakthrough material.

You will shape outcomes on both sides of the partnership. For customers, you will translate ambitious materials goals into concrete, deliverable discovery campaigns and stand behind the science that underpins them. Internally, your hands-on experience will feed directly into R&D and product, sharpening CuspAI's internal platform for next-generation materials and ensuring it reflects what practitioners need.

In short, you will turn cutting-edge computational science into tangible materials breakthroughs, putting world-class molecular modeling to work for a more sustainable future.

What You Will Do

Customer Engagement & Campaign Scoping

• Contribute to developing project scopes, including ideation and planning of new materials discovery campaigns.
• Significantly contribute to interdisciplinary materials discovery projects, including setup, data acquisition, interpretation, and working closely with customers.

Workflow Development & Simulation Deployment

• Develop, validate, and deploy application-dependent machine learning and simulation workflows for molecular and soft-matter systems, including molecular dynamics, electronic structure calculations, and more.

Cross-Functional Collaboration & Product Input

• Collaborate closely with internal R&D and product teams to translate customer needs and real-world deployment challenges into direct product improvements.

Technical Representation

• Represent the company as a technical domain expert at conferences, workshops, and customer meetings to drive industry collaboration.

Must Have Skills and Qualifications:

• PhD (or MSc with equivalent experience) in Chemistry, Physics, Materials Science, Chemical Engineering, or a related field.
• Extensive application experience in computational chemistry/molecular modeling to materials science problems.
• A goal-oriented approach to materials discovery — the ability to reason about which technique fits which question, and where experimental validation adds the most value.
• Demonstrated ability to combine insights from multiple methods (e.g., quantum chemistry, molecular simulation, and experimental data) to reach testable conclusions.
• Strong hands-on expertise in preparing, deploying, and analysing Molecular Dynamics simulations.