Postdoctoral Researcher - Machine Learning, Interatomic Potentials

Ready to join the AQ era?

SandboxAQ is solving challenging problems with AI + Quantum for positive impact. We partner with global leaders in government, academia, and the private sector to identify applications that would benefit from quantum-based applications to current and future commercial challenges. We engage with customers early and throughout the development process to improve market fit.

Our team’s unique approach enables cross-pollination across a diverse range of fields, from physics, computer science, neuroscience, mathematics, cryptography, natural sciences and more! Our success comes from coalescing diverse talent to create an environment where experimental thinking and collaboration yield breakthrough AI + Quantum solutions. Join a culture where thought leadership, diverse talent, employee engagement, and technological impact will create the next tech uproar.

We are deeply committed to education as a means to advance quantum solutions and computing initiatives. We invest in future talent through internship programs, research papers, developer tools, textbooks, educational talks/events and partnerships with universities/talent hubs to attract multi-disciplinary talent. Our hope is to inspire people from all walks of life to be prepared for the quantum era and encourage a path in STEM.

Residencies at SandboxAQ

The SandboxAQ Residency Program is an excellent, paid opportunity for graduate students or postdocs to work on impactful problems relevant to industry. Residents can work within all of the teams at SandboxAQ on various projects, depending on their skills, interests, and goals. During their time with the program, we encourage residents to contribute to publications, attend conferences, and pursue their professional development. In addition to technical work, community is very important to us. We provide space and events to network and socialize with other participants in the program and the SandboxAQ community as a whole.

Simulation and Optimization (S&O) Team Charter

The S&O team develops AI and quantum solutions for computational science, with a near-term focus on materials design and drug discovery. We seek revolutionary impact on human health, the environment, and the economy. S&O Residents will develop and implement novel physics-based, AI, quantum, and quantum-inspired algorithms for materials design and beyond. Working closely with a focused team of PhDs, MBAs, engineers, and product experts, you will confront hard problems, make business impact, and improve lives.

About the Role

The S&O division is looking for a highly motivated and talented individual to join our multi-disciplinary team of physicists, chemists, and computer scientists to work on applications of machine learning to material science, chemistry, and biology. The focus of this position will be on the research and development of new, innovative approaches to model properties of challenging materials and molecules, using and improving upon the latest state-of-the-art machine learning and deep learning methods.


  • Research and Development
    • Conduct research to advance the understanding and application of machine learning techniques in chemistry and structural biology 
    • Research and develop equivariant machine learning potentials to capture symmetry properties of atomic systems
  • Quantum Physics/Chemistry
    • Apply expertise from quantum physics/chemistry to inform and guide the development of machine-learning models for atomic systems
  • Scientific Computing
    • Utilize scientific computing techniques to implement, train, and optimize machine learning models
  • Collaborate with interdisciplinary teams to integrate machine learning models into existing computational frameworks
  • Code Development
    • Write, optimize, and maintain code for machine learning models and simulations
    • Collaborate with team members to ensure code reliability, reproducibility, and scalability
  • Collaboration and Communication
    • Collaborate with researchers within the department and across disciplines.
    • Communicate research findings through publications, presentations, and conference participation


  • Ph.D. in Physics, Chemistry, Computer Science, or a related field with a focus on one or more of algorithm development for many-body systems, machine learning applications in atomic systems, tensor networks, or similar.
  • Expertise in developing neural network-based machine learning potentials. Expertise in equivariant machine learning potentials is a strong plus.
  • Strong background in quantum physics and demonstrated experience in applying quantum concepts to machine learning models
  • Domain expertise in algorithm development in one or more areas of machine learning, scientific computing, many-body physics, tensor networks
  • Proficiency in scientific computing, numerical methods, and programming languages such as Python, Jax, PyTorch
  • Proven track record of independent research.
  • Excellent communication skills, including the ability to convey complex concepts to both technical and non-technical audiences.
  • Strong analytical and problem-solving skills.

Preferred Qualifications

  • Experience with transition metal systems 

Other Details

  • Start date: Year-round, on a rolling basis
  • Duration: 1-2 years

SandboxAQ welcomes all.

We are committed to creating an inclusive culture where we have zero tolerance for discrimination. We invest in our employees' personal and professional growth. Once you work with us, you can’t go back to normalcy because great breakthroughs come from great teams and we are the best in quantum technology.
We offer competitive salaries, stock options depending on employment type, generous learning opportunities, medical/dental/vision, family planning/fertility, PTO (summer and winter breaks), financial wellness resources, 401(k) plans, and more. 
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.
Apply for this job
logo SandboxAQ Research Paid On-site 📍 Remote, USA; Remote, Europe Apply Now
Your subscription could not be saved. Please try again.
Your subscription has been successful.


Subscribe and stay updated.

Your subscription could not be saved. Please try again.
Your subscription has been successful.

Join our newsletter