Application Scientist - Molecular Modelling & Simulation

Introduction to CuspAI

CuspAI is at the forefront of AI-driven innovation, dedicated to accelerating the discovery of groundbreaking materials that fuel human advancement. By leveraging artificial intelligence, the company aims to reduce the timeline for material innovation from billions of years to mere months. The founding team consists of highly cited experts in AI, chemistry, and engineering. Currently, CuspAI addresses critical challenges such as energy production, clean water, computing technologies, and carbon capture through an innovative materials discovery platform.

About the Role

Due to business growth, CuspAI is seeking an experienced Application Scientist specializing in Molecular Modelling and Simulation. This role supports clients and internal teams by applying computational chemistry and materials modeling techniques to solve practical problems. As part of technical staff, the successful candidate will connect cutting-edge simulation science with real-world applications across molecular and soft matter systems.

Primary Responsibilities

• Engage with customers to scope and plan new materials discovery projects, contributing ideas and strategies.
• Play a key role in interdisciplinary discovery initiatives, handling setup, data gathering, analysis, and close collaboration with clients.
• Create, validate, and implement specialized machine learning and simulation workflows targeting molecular dynamics, electronic structure calculations, and similar methodologies for molecular and soft-matter systems.
• Work closely with research, development, and product teams to integrate customer feedback and real-world challenges into continuous product enhancements.
• Represent CuspAI as a technical expert at industry events, conferences, and client meetings to foster collaboration.

Required Qualifications and Skills

• PhD in Chemistry, Physics, Materials Science, Chemical Engineering, or a closely related discipline; MSc with equivalent practical experience is also considered.
• Broad experience applying computational chemistry and molecular modeling to solve materials science problems.
• Strong goal-driven mindset for materials discovery, with sound judgment on selecting appropriate methods and integrating experimental validation effectively.
• Proven ability to synthesize results from various methods such as quantum chemistry, molecular simulations, and experimental data to formulate testable hypotheses.
• Expertise in setting up, running, and analyzing Molecular Dynamics simulations.
• Proficient in Density Functional Theory (DFT) and familiar with electronic structure theory and quantum chemical techniques.
• Experience working with soft matter systems, including polymers, liquids, surfactants, colloids, biomolecular structures, or self-assembling materials.
• Strong programming skills, especially in Python, and comfortable with high-performance computing environments.

Desirable Skills (Not Mandatory)

• Experience with Machine-Learning Interatomic Potentials (MLIPs).
• Background working in early-stage startup environments or in customer-facing technical roles delivering solutions and support.

Additional Details

This position is based in Berlin, with alternative locations including Cambridge, London, and Amsterdam. The role expects onsite presence at the office three days per week, along with occasional travel for collaboration and project work.

Benefits and Perks

• Competitive salary package reflecting individual impact and growth.
• Equity options providing ownership stake in the company.
• Generous paid time off — 28 days holiday in European locations (Germany, Netherlands, UK) or 21 days in Japan, Singapore, US, plus local public holidays.
• Comprehensive parental leave with 26 weeks fully paid for primary caregivers and 12 weeks for secondary caregivers.
• Professional development funds to support continuous learning and skills enhancement.
• Opportunities to tackle meaningful challenges impacting sustainability and climate change through advanced materials science.
• A collaborative, interdisciplinary environment uniting expertise in AI research, computational chemistry, and experimental science.

Equal Opportunity and Inclusivity

CuspAI is committed to building a diverse and inclusive workplace and prohibits any discrimination based on gender, race, disability, age, citizenship, sexual orientation, gender identity, and other protected categories. The company encourages candidates from all backgrounds to apply and provides accommodations throughout the hiring process as needed.