Application Scientist

About the Company

CuspAI is a frontier AI company on a mission to solve the breakthrough materials needed to power human progress. We harness AI to unlock trillion-dollar materials breakthroughs in months, working on challenges including energy, clean water, the future of compute, and carbon capture.

Responsibilities

• Contribute to developing project scopes and planning new materials discovery campaigns
• Lead interdisciplinary materials discovery projects including setup, data acquisition, and interpretation
• Develop, validate, and deploy machine learning and simulation workflows for molecular and soft-matter systems
• Collaborate with internal R&D and product teams to translate customer needs into product improvements
• Represent the company as a technical domain expert at conferences and customer meetings

Requirements

• PhD or MSc with equivalent experience in Chemistry, Physics, Materials Science, or Chemical Engineering
• Extensive experience in computational chemistry and molecular modeling applied to materials science
• Expertise in preparing, deploying, and analyzing Molecular Dynamics simulations
• Proficiency in Density Functional Theory (DFT) and electronic structure theory
• Experience with soft matter systems such as polymers, liquids, or colloids
• Strong Python scripting skills and familiarity with HPC environments

Preferred Qualifications

• Experience with Machine-Learning Interatomic Potentials (MLIPs)
• Prior experience in an early-stage startup or customer-facing technical role