Job Overview
Location
United States
Job Type
Full-time
Category
Data Science
Date Posted
June 4, 2026
Full Job Description
đź“‹ Description
- • Lead the design and execution of microkinetic and reactor-level modeling workflows to translate atomistic simulation outputs and machine learning potentials into process-scale predictions for industrial catalytic systems.
- • Connect DFT-derived reaction energetics to activity, selectivity, and catalyst lifetime predictions for complex chemical synthesis processes used in high-purity production, emissions treatment, and advanced sensing.
- • Partner directly with industrial clients—including specialty chemical manufacturers, equipment providers, and process technology developers—to translate their technical challenges into well-defined modeling targets and deliver decision-ready results.
- • Collaborate closely with internal teams in computational chemistry, machine learning, and data science to define required energetics, molecular descriptors, and uncertainty estimates for microkinetic models.
- • Validate simulation outputs against experimental data from academic and scientific partners, driving iterative refinement and rigorous uncertainty quantification of predictive models.
- • Mentor junior research and computational scientists, providing technical guidance and fostering growth in microkinetic modeling capabilities within the team.
- • Contribute to peer-reviewed publications, technical deliverables for industrial partners, and the strategic roadmap for expanding SandboxAQ’s microkinetic modeling infrastructure.
- • Operate in an HPC environment using Python and modern scientific software practices, integrating ML-trained force fields and foundation models as inputs to kinetic simulation workflows.
- • Communicate complex technical findings to non-specialist audiences, including industrial stakeholders and executive leadership, to enable data-driven decision-making.
- • Support U.S. Government contractual obligations by ensuring all modeling outputs align with compliance requirements for federally funded R&D programs.
- • Act as a technical lead in application-driven engagements, bridging the gap between fundamental catalysis research and real-world industrial implementation.
- • Shape the long-term technical direction of microkinetic modeling at SandboxAQ, aligning with the company’s mission to accelerate catalyst discovery for advanced manufacturing.
- • Engage with CHIPS Act-funded initiatives and other federally supported R&D programs to advance catalytic technologies for semiconductor-relevant chemical processes.
🎯 Requirements
- • PhD in Chemical Engineering, Chemistry, Materials Science, or a related field with deep specialization in microkinetic modeling, surface reaction engineering, or multi-scale catalysis simulation
- • 6+ years of post-PhD experience building and applying microkinetic models in industrial or applied R&D contexts, including coupling atomistic energetics to reactor-level predictions
- • Strong publication or patent record demonstrating expertise in DFT-derived energetics, microkinetic modeling, and reactor-scale integration
- • Proficient in Python and modern scientific software practices within an HPC environment; experienced with ML-trained force fields and foundation models as inputs to kinetic workflows
- • Demonstrated ability to lead application-driven scientific engagements with external industrial partners and communicate results to non-specialist audiences
- • Must be a U.S. Person (Permanent Resident or Citizen) due to U.S. Government contractual requirements
🏖️ Benefits
- • Competitive base salary commensurate with experience, plus equity and performance-based incentives
- • Comprehensive health, dental, and vision insurance
- • 401(k) with company match and generous parental leave
- • Flexible hybrid work arrangements, generous PTO, and a culture that respects focus time and recovery
- • Direct exposure to CHIPS Act-funded programs, mentorship from senior scientific and executive leadership, and dedicated learning budgets for professional growth
Skills & Technologies
Python
Senior
Hybrid
Degree Required
About SandboxAQ Inc.
SandboxAQ is an enterprise AI company spun out of Alphabet in 2022, focused on applying large quantitative models to solve complex problems in cybersecurity, encryption, sensing, and simulation. Its software and hardware solutions combine AI with quantum-inspired methods to help government and Fortune 500 clients secure data, accelerate materials discovery, and optimize sensing for healthcare and navigation. Based in Palo Alto with global offices, the company partners with large systems integrators and cloud vendors to deploy scalable, physics-aware AI platforms for defense, life sciences, and financial services organizations.
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