Research Scientist, Catalyst Simulation

About SandboxAQ SandboxAQ is a high-growth company delivering AI solutions that address some of the world's greatest challenges. The company’s Large Quantitative Models (LQMs) power advances in life sciences, financial services, navigation, cybersecurity, and other sectors. We are a global team that is tech-focused and includes experts in AI, chemistry, cybersecurity, physics, mathematics, medicine, engineering, and other specialties. The company emerged from Alphabet Inc. as an independent, growth capital-backed company in 2022, funded by leading investors and supported by a braintrust of industry leaders. At SandboxAQ, we’ve cultivated an environment that encourages creativity, collaboration, and impact. By investing deeply in our people, we’re building a thriving, global workforce poised to tackle the world's epic challenges. Join us to advance your career in pursuit of an inspiring mission, in a community of like-minded people who value entrepreneurialism, ownership, and transformative impact. The Opportunity As a Research Scientist on our Computational Catalysis team, you will join a dedicated team of subject matter experts, computational scientists, software developers, and machine learning experts, leveraging an ensemble of state-of-the-art proprietary computational tools to solve real-world challenges. In this role, you will be responsible for supporting one or more of the following core focus areas: Supporting the design and implementation of computational workflows to study reaction mechanisms, catalyst speciation, selectivity, and reactivity in molecular catalytic systems. Supporting homogeneous catalyst discovery and optimization projects with our industrial partners in the chemical, pharmaceutical, and energy sectors. Developing large-scale quantum chemistry datasets and machine learning models for homogeneous catalysis. Key Responsibilities Project & Client Leadership Support client engagements focused on the research, development, discovery, and optimization of novel homogeneous catalysts, ligands, and reaction conditions. Support business functions with technical diligence and proposal development for pre-sales customer engagements. Technical Exe cution & Innovation Deploy and support the design and implementation of computational workflows to investigate catalytic cycles, elementary reaction steps, transition states, catalyst speciation, and structure-selectivity relationships in homogeneous catalysis. Collaborate with platform, machine learning, and software engineering teams to continuously improve the efficiency and performance of discovery workflows. Develop large-scale datasets and machine-learned models for molecular catalyst and reaction discovery. Communication & Mentorship Prepare and deliver high-impact reports, presentations, and publications to communicate research findings to internal, academic, and industry partners.