Research Scientist, Battery Materials 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 Introduction to the team: The Batteries vertical sits at the intersection of ChemSim and AI Simulation, where SandboxAQ uses physics-based simulation, proprietary datasets, and Large Quantitative Models (LQMs) to discover and optimize next-generation battery materials. Our goal is to compress slow, empirical battery R&D into an AI-driven workflow spanning prediction, simulation, and materials discovery for high-impact applications including solid-state batteries, Cobalt-free cathodes, beyond Li-ion cell chemistries, and resilient energy storage systems. Introduction to the role: We are seeking a highly skilled Research Scientist in Materials Simulation to join our dynamic team. The ideal candidate will have a strong background in applying advanced simulation techniques, particularly Density Functional Theory (DFT) and Molecular Dynamics (MD), to battery materials. Additionally, expertise in building, fine-tuning or optimizing AI models for chemistry and material discovery. See how SandboxAQ is helping build America's semiconductor supply chain from the materials up. Key Responsibilities Conduct advanced simulations using DFT and MD for solid-state materials, with a focus on predicting properties for solid-state electrolytes and interfacial degradation reactions. Employ data-driven approaches to analyze large datasets derived from computational simulations and experiments to uncover new insights into materials behavior. Conduct high-fidelity data generation campaigns and develop ML force fields for solid-state materials. Guide and scope projects with clear deliverables alongside agile teams. Collaborate closely with multi-disciplinary teams to independently prototype and scale cutting-edge, impactful materials design solutions. Generate and evaluate hypotheses to assist design decisions and influence project direction by developing and deploying computational methods and workflows. Effectively present and communicate research findings through scientific talks, blog posts, client-oriented presentations, and peer-reviewed publications. Essential Skills & Experience Ph.D. in Materials Science, Chemical Engineering, Chemistry, Computer Science, or a related field is preferred. 3+ years of hands-on experience in modeling complex solid-state battery materials, such as cathodes, anodes, solid-state electrolytes, and/or interfacial reactions at non-equilibrium states is highly desirable. Proficiency in common DFT and MD simulation software (e.g., VASP, Quantum ESPRESSO, LAMMPS, ASE). Experience with developing or using AI models for chemistry and material discovery using popular deep learning frameworks on CPUs and GPUs. Proven ability to benchmark and compare domain specific AI models for materials discovery. Highly Desired Skills & Experience Contributions to open-source projects related to MLIPs. Authorship of publications in high impact peer-reviewed journals or conferences. Demonstrated ability in project leadership within an industrial setting, including managing teams, timelines, and deliverables. Why Join Us? We offer competitive compensation, a comprehensive benefits package, and opportunities for professional growth. Compensation: Competitive base salary commensurate with experience, plus equity and performance-based incentives. Benefits: Comprehensive health, dental, and vision insurance; 401(k) with company match; generous parental leave. Work-Life Balance: Flexible hybrid work arrangements, generous PTO, and a culture that respects focus time and recovery. Career Development: Direct exposure to CHIPS Act-funded programs, senior scientific and executive leadership, mentorship, and dedicated learning budgets to support continued growth. SandboxAQ Welcomes All We are committed to fostering a culture of belonging and respect, where diverse perspectives are actively sought and valued. Our multidisciplinary environment provides ample opportunity for continuous growth - working alongside humble, empowered, and ambitious colleagues ready to tackle epic challenges. Equal Employment Opportunity : All qualified applicants will receive consideration regardless of race, color, ancestry, religion, sex, national origin, sexual orientation, age, citizenship, marital status, disability, gender identity, or Veteran status. Accommodations : We provide reasonable accommodations for individuals with disabilities in job application procedures for open roles. If you need such an accommodation, please let a member of our Recruiting team know. Read: Guidance for candidates on using AI Tools in interviews