---
title: 'Research Scientist, Homogeneous Catalyst Simulation at SandboxAQ'
canonical: 'https://feeny.ai/job/research-scientist-homogeneous-catalyst-simulation-sandboxaq-united-states-kwe66bp6p65j'
type: 'job'
last_seen: '2026-09-09'
---

# Research Scientist, Homogeneous Catalyst Simulation at SandboxAQ

- **Company:** SandboxAQ
- **Location:** United States
- **Employment:** full-time
- **Work type:** remote
- **Posted:** 2026-07-31
- **Last confirmed live:** 2026-09-09
- **Apply:** https://jobs.ashbyhq.com/sandboxaq/18a1e6e5-bf7c-4048-8c42-483d38e08a51

## Job description

## 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 Execution & 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.
- Mentor junior scientists and interns in catalysis, reaction engineering, and computational methods, championing best research and software practices.

## ESSENTIAL SKILLS & EXPERIENCE

- PhD in Chemistry, Chemical Engineering, Materials Science, or an equivalent/related discipline, or equivalent practical experience.
- Experience developing and utilizing modern atomistic simulation methods for homogeneous catalysis, including quantum chemistry, machine learning potentials, reaction-path analysis, kinetics, and data-driven models.
- Experience performing in silico catalyst discovery and/or optimization projects, with emphasis on molecular catalyst design, mechanism elucidation, and selectivity control.
- Strong background in software development with Python, particularly for computational chemistry and reaction 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.

## HIGHLY DESIRED SKILLS & EXPERIENCE

- 3+ years of proven industrial R&D experience supporting experimental groups with computational studies for homogeneous catalyst discovery, mechanism elucidation, or selectivity optimization.
- Hands-on experience or familiarity with experimental methods for homogeneous catalysis research (e.g., organometallic synthesis, reaction screening, spectroscopy, and mechanistic studies).
- 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 competitive compensation, a comprehensive benefits package, and opportunities for professional growth.

- Compensation: Competitive base salary, performance-based incentives or bonuses (where applicable), and equity participation.
- Benefits: Comprehensive medical, dental, and vision coverage for employees and dependents with generous employer premium contributions, retirement savings with company matching, paid parental leave, and inclusive family-building benefits.
- Work-Life Balance: Fully remote, Flexible paid time off, company-wide seasonal breaks, and support for flexible work arrangements that enable sustainable performance.
- Career Development: Opportunities for continuous learning and growth through on-the-job development, cross-functional collaboration, and access to internal learning and development programs.

## 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 https://www.sandboxaq.com/ai-in-interviews

## About SandboxAQ

## Company Overview
- **One-liner**: SandboxAQ develops Large Quantitative Models (LQMs) that combine AI and quantum techniques to solve real-world challenges in drug discovery, materials, navigation, cybersecurity, and other high-impact sectors.
- **Entity Type**: Private (Late Stage; raised $1.6B total, including Series E, venture rounds, and grants)
- **Headquarters**: Palo Alto, California, United States
- **Founded**: 2021 (spun out from Alphabet in 2022)
- **Founders**: Jack Hidary (CEO); Eric Schmidt serves as Chairman of the Board of Directors

## Core Business
- **Primary Industries**: AI/Quantum software, life sciences (drug discovery), cybersecurity, financial services, navigation/defense, materials science
- **Target Customers**: B2B, serving large enterprises and government organizations in pharma, energy, defense, finance, and logistics
- **Mission**: Revolutionize industries with groundbreaking solutions at the intersection of AI and quantum technology

## Products & Services
- **AQBioSim**: AI simulation platform for accelerating molecular design and reducing failure rates in drug discovery (SaaS)
- **LQMs for Cybersecurity**: Cryptography management and quantum-safe security solutions (e.g., post-quantum cryptography, key management)
- **AI Navigation & Sensing**: Precise positioning and navigation systems resistant to jamming/spoofing, leveraging AI and quantum sensors (SaaS + hardware integration)
- **Materials & Chemistry Modeling**: LQMs that predict atomic-level properties to unlock new compounds for chemicals and materials (SaaS)
- **Financial Services LQMs**: Models for risk analysis, portfolio optimization, and fraud detection (SaaS)

## Market Standing
- **Valuation**: Not publicly disclosed; total funding reached $1.6 billion
- **Key Metric**: Total Funding: $1.6B (13 rounds); Annual Revenue (estimated): $9M (via disclosed financial data)
- **Notable Investors/Partners**: T. Rowe Price, Eric Schmidt, Breyer Capital, Guggenheim Partners, Marc Benioff, Thomas Tull, Paladin Capital Group, Nvidia (backed via grant/award)
- **Growth Signals**:
  - Headcount: ~296 employees (+10.6% YoY)
  - Operating in 16 countries (US, Canada, UK, France, Spain, Switzerland, etc.)
  - Acquired Good Chemistry (Jan 2024) and Cryptosense (Sep 2022) to expand capabilities
  - Recent funding: $95M venture round (July 2025), additional private equity round (Feb 2026)
  - US government awarded $500M (Nvidia-backed) for finding new outcomes (likely defense/pharma contract)
  - Recognized with multiple industry awards (Fierce Innovator in Life Sciences 2025, Wash100 Award, etc.)

## Competitive Advantages
- **Quantitative AI (LQMs)**: Models that understand the physical world (molecules, materials, navigation) – distinct from purely data-driven LLMs
- **Alphabet Spinout Heritage**: Foundational technology and talent from Google’s parent company
- **Multidisciplinary Team**: Physicists, chemists, cryptographers, AI researchers – rare combination
- **Strong Government & Enterprise Ties**: Direct contracts with US defense and pharma, plus deep investor network
- **Integrated Portfolio**: One platform covering simulation, cybersecurity, and sensing – creating cross-selling opportunities

## Strategic Focus
- **Scale LQM Applications**: Expand from drug discovery into climate, energy, and defense
- **Deepen Government Partnerships**: Capitalize on $500M US award and develop mission-critical navigation/security systems
- **Build Ecosystem**: Open APIs and partnerships with cloud providers (AWS, Azure, Databricks) to embed LQMs into existing workflows
- **Talent Acquisition**: Aggressively hiring ML engineers, computational chemists, and research scientists to maintain technical lead

## Why Work Here
- **Culture**: Emphasizes inclusion, service leadership, and fearlessness. Described as “the most humble player in the AQ industry” with a growth mindset.
- **Remote/Hybrid Policy**: Flexible work environment; home office stipend and connectivity stipend provided; regular offsites for collaboration.
- **Benefits**: Best-in-class medical, dental, vision; 100% paid maternity/paternity leave; 401k with company match; wellness stipend; learning & development programs; flexible time off including winter break and volunteering days.
- **Engineering Culture**: Hands-on work at the frontier of AI and quantum; cross-disciplinary teams (physics, chemistry, neuroscience, cryptography); opportunity to publish research and attend conferences.
- **Growth Opportunities**: Residency program for early-career scientists; stock options; clear career progression in a fast-growing late-stage startup.

## Sources
1. [sandboxaq.com](https://www.sandboxaq.com/)
2. [sandboxaq.com/company/about-us](https://www.sandboxaq.com/company/about-us)
3. [sandboxaq.com/careers](https://www.sandboxaq.com/careers)
4. [linkedin.com/company/sandboxaq](https://www.linkedin.com/company/sandboxaq)
5. [jobs.ashbyhq.com/sandboxaq](https://jobs.ashbyhq.com/sandboxaq)

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