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 flexible role, you will be responsible for supporting one or more of the following core focus areas: - Developing large-scale DFT datasets and machine learning potentials for heterogeneous catalysis. - Supporting the design and implementation of computational workflows simulating the reactivity and dynamics of catalytic materials at atomic, mesoscale, and continuum scales. - Supporting heterogeneous catalyst discovery and optimization projects with our industrial partners in the chemical and energy sectors. KEY RESPONSIBILITIES - Technical Execution & Innovation - Develop large-scale datasets and machine-learned force fields or potentials for materials discovery. - Deploy and support the design and implementation of computational workflows simulating the reactivity and dynamics of catalytic materials across atomic, mesoscale, and continuum scales. - Collaborate with platform, machine learning, and software engineering teams to continuously improve the efficiency and performance of discovery workflows. - Project & Client Leadership - Support client engagements focused on the research, development, discovery, and optimization of novel heterogeneous catalyst materials. - Support business functions with technical diligence and proposal development for pre-sales customer engagements. - Communication & Mentorship - Prepare and deliver high-impact reports, presentations, and publications to communicate research findings to internal, academic, and industry partners. - Mentor junior scientists and interns in catalysis, reaction engineering, and computational methods, championing best research and software practices. ESSENTIAL SKILLS & EXPERIENCE - PhD in Chemical Engineering, Materials Science, Chemistry, or an equivalent/related discipline, or equivalent practical experience. - Experience developing and utilizing modern atomistic simulation methods, including machine-learned force fields and microkinetic models for heterogeneous catalysis. - Experience performing in silico catalyst discovery and/or optimization projects. - Strong background in software development with Python, particularly for computational materials analysis, and experience implementing open-source packages in an HPC environment. - Ability to collaborate effectively within diverse, interdisciplinary teams. - A strong publication record demonstrating interdisciplinary collaboration and the ability to adapt to new technologies and methodologies in catalysis research. - Because this position supports specific U.S. Government contractual requirements, we can only consider US Persons (Permanent Residents or Citizens) at this time HIGHLY DESIRED SKILLS & EXPERIENCE - 3+ years of proven industrial R&D experience supporting experimental groups with atomistic simulations and microkinetic modeling for catalyst discovery applications. - Hands-on experience or familiarity with experimental methods for heterogeneous catalysis research (e.g., synthesis, testing, and characterization). - Experience developing software in an industrial setting as part of a software engineering team, with familiarity with software development best practices like Agile. - Willingness to travel occasionally for in-person meetings with industrial partners. WHY JOIN US? We offer a comprehensive and competitive benefits package designed to support your health, financial well-being, and life outside of work. - Career Defining Work: Your work will directly accelerate the discovery of better drugs and better materials, advance human health, and enable safer and