Computational Chemist

About CuspAICuspAI is the frontier AI company on a mission to solve the breakthrough materials needed to power human progress.While nature took billions of years to perfect molecules, we are harnessing AI to unlock trillion-dollar materials breakthroughs in months, not millennia.Our founding team is the most cited in the world, comprised of world-class researchers in AI, chemistry and engineering.We’re on the cusp of the on-demand materials era. Join us.As we grow, we are seeking a Member of Technical Staff (Computational Chemistry) who will drive our AI-based materials discovery platform and help solve critical challenges in sustainability, clean energy, and carbon capture. These roles will be instrumental in developing novel approaches to materials science using our cutting-edge machine learning technologies, collaborating across teams to translate scientific insights into practical applications, and expanding our capabilities in computational chemistry and materials modeling.ImpactAs a Member of Technical Staff for CuspAI in the Scientific Engineering team, you will be at the forefront of cutting-edge AI4Science materials discovery. Your main responsibility will be to design, deliver, and communicate application projects for the CuspAI discovery platform, and to identify or generate relevant materials chemistry data. You will work closely with internal and external partners to identify and analyse new chemistry and targets for material discovery applications including but not limited to CO2 capture, sustainability, and semiconductor industry problems.What You Will Do:Design and Deliver Application Projects: Contribute to the design, delivery, and communication of internal and external application projects in chemistry and materials science.Platform Development and Testing: Contribute to the materials science aspects of the Cusp AI platform for material discovery. Program simulation workflows for materials discovery, analysis, and data generation applications.Foster Cross-Functional Integration: Work closely with software engineers, chemists, chemical engineers, ML scientists, and product managers to integrate and test computational chemistry simulations and AI models into production environments.Provide Technical Leadership: Deliver scientific and technical guidance and mentorship to other researchers and team members.Drive Continuous Innovation: Stay up-to-date with relevant advances in materials science, chemistry, and AI. Identify and evaluate new tools, frameworks, and methodologies to enhance research and development processes.Contribute to Intellectual Property: Participate in the creation of patents and intellectual property related to Cusp AI\’s activities.Skills and Qualifications:Technical Expertise: PhD or Master\’s degree in a relevant field such as Theoretical Chemistry, Materials Science, Physics, or similar, with an undergraduate degree in chemistry.Research Excellence: Proven track record of research publications in reputed conferences and journals with strong analytical and problem-solving abilities.Software Development Experience: Proficiency in collaborative software development for materials and machine learning applications, including areas such as remote workflow execution, high performance environments, or GPU computing. The preferred programming language at CuspAI is python.Professional Background: Minimum of 3 years of experience in materials science applications, with a strong background in computation and software development. Previous experience in a tech company or academic research institution is preferred.Computational Chemistry Experience: Strong problem solving skills in chemistry and materials science, particularly in computationally driven material analysis and discovery. Detailed hands-on experience with computational chemistry tools, including common DFT and/or MD codes and programming environments.High-Performance Computing Knowledge: Experience with workflow managers and high performance computing or cloud environments. Experience in implementing HPC solutions.Machine Learning Aptitude: Skills in machine learning applications are an advantage.Collaborative Mindset: Strong team player with excellent communication and interpersonal skills, ability to collaborate across many different disciplines. Can work both independently and as part of a team.Innovative Thinking: Ability to think outside the box and develop creative solutions to challenging problems.Adaptability: Ability to adapt to rapidly changing technologies and methodologies in a fast-paced environment.Passion for Impact: Genuine interest and enthusiasm for materials science and machine learning applied to big problems in our society.Additional Considerations:This role is based in our Cambridge, Amsterdam or Berlin office, with the expectation of being present on-site for three days per week. Some travel will be required to visit potential partners, attend conferences, and collaborate with our global research labs.Join us in shaping the future of materials with AI. Together, we can create groundbreaking solutions for a more sustainable world.CuspAI is an equal opportunities employer committed to building a diverse and inclusive workplace. We do not discriminate on the basis of race, religion, color, national origin, gender, sexual orientation, age, marital status or disability status. We actively encourage applications from all backgrounds and value the unique perspectives and contributions that diversity brings to our team.