Application Scientist - Molecular Modelling & Simulation

About the Company

CuspAI is a pioneering artificial intelligence company committed to revolutionizing materials discovery by drastically shortening development timelines for novel materials crucial for energy, clean water, next-generation computing, and carbon capture. The team comprises globally recognized leaders in AI, chemistry, and engineering who harness cutting-edge technology to enable breakthrough innovations.

Role Overview

We are seeking an Application Scientist specializing in Molecular Modelling and Simulation to join as a Member of Technical Staff. This position involves applying computational chemistry and materials modelling techniques to solve practical materials science challenges. You will work closely with customers and internal teams to maximize the benefits of our advanced simulation software across molecular and soft matter systems.

Key Responsibilities

• Collaborate with customers to define project scopes and plan innovative materials discovery campaigns.
• Lead interdisciplinary projects including setup, data collection, and interpretation of simulation results.
• Develop, validate, and implement machine-learning and simulation workflows tailored to molecular dynamics, electronic structure, and soft matter systems.
• Work cross-functionally with R&D and product teams to translate user feedback into software enhancements.
• Represent the company at scientific conferences and meetings, promoting collaboration within the industry.

Qualifications and Skills

• PhD in Chemistry, Physics, Materials Science, Chemical Engineering, or a closely related discipline, or an MSc with equivalent experience.
• Proven expertise in applying computational chemistry and molecular modelling to materials science problems.
• Strong analytical approach to selecting appropriate techniques and integrating experimental data for materials discovery.
• Hands-on experience in Molecular Dynamics simulations.
• Proficiency in Density Functional Theory (DFT) and knowledge of electronic structure and quantum chemical methods.
• Experience with soft matter systems such as polymers, liquids, surfactants, colloids, or biomolecular assemblies.
• Advanced programming skills in Python and familiarity with high-performance computing environments.

Additional Preferred Attributes

• Experience in Machine-Learning Interatomic Potentials (MLIPs) applications.
• Background in early-stage startup environments or technical customer support roles.

Location and Work Arrangement

This position is based in Berlin with an expectation to work onsite three days a week and occasional travel to other offices in Cambridge, London, or Amsterdam.

Benefits

• Competitive salary structure rewarding impact and growth.
• Equity ownership in CuspAI, offering a stake in company success.
• Generous paid time off: 28 days annual leave plus local public holidays.
• Extensive parental leave benefits with full pay for primary and secondary caregivers.
• Professional development budget to support continued learning and skill enhancement.
• Opportunity to address sustainability and climate challenges through advanced materials research.
• Collaborative and interdisciplinary team environment bridging AI, computational chemistry, and experimental science.

Diversity and Inclusion

CuspAI is an equal opportunity employer committed to fostering a diverse and inclusive culture. We welcome applicants from all backgrounds and actively accommodate candidates requiring adjustments during the recruitment process.