Research Engineer, Accelerated Quantum Chemistry

About This Opportunity

Our talent team is representing a confidential computational sciences organization working at the intersection of molecular simulation and AI. This is a unique opportunity to build production-grade simulation infrastructure where computational work directly informs experimental validation on rapid iteration cycles.

We're seeking a Research Engineer to architect and deploy hybrid computational chemistry pipelines that combine traditional quantum mechanics and molecular dynamics with modern machine learning acceleration.

Responsibilities

• Design and execute quantum mechanical and molecular dynamics simulations using industry-standard packages integrated with AI-accelerated models
• Build reproducible computational pipelines with robust benchmarking protocols spanning QM, MD, and ML methodologies
• Deploy simulation tools for internal research teams and collaborate on external deployment with product and software engineering
• Integrate neural network potentials into established QM/MD workflows alongside machine learning engineers
• Maintain high standards for reproducibility, validation, and documentation across all simulation work

What We're Looking For

Required qualifications:

• PhD in computational chemistry, chemical physics, materials science, or closely related field — or Master's degree with 3+ years of relevant hands-on experience
• Demonstrated experience with quantum mechanics and molecular dynamics packages such as VASP, Gaussian, ORCA, GROMACS, LAMMPS, or CP2K
• Proven track record building computational pipelines and establishing reproducible workflows
• Strong proficiency in Python and scientific computing libraries including NumPy, SciPy, and domain-specific computational chemistry tools
• Experience working with ML frameworks (PyTorch or TensorFlow) and integrating them into computational chemistry applications

Highly valued experience:

• Neural network potentials and modern AI architectures for molecular simulation, including graph neural networks or transformer models
• HPC environments and workflow management systems
• Containerization technologies (Docker) and deployment pipeline development
• Statistical validation and benchmarking methodologies for computational approaches
• Translating computational results into actionable insights for experimental teams

How We Work With You

When you apply through Get A Job.ai, one of our recruiters will conduct an initial screening to understand your background and ensure alignment with our client's needs. We then submit qualified candidates directly to the hiring team. Please do not attempt to contact the client directly, as all communication is managed through our recruitment process to ensure a smooth and professional experience.

This role is based in Cambridge, MA. Our client is able to sponsor visas for exceptional candidates.

Pay

Compensation details will be discussed during the screening process and are highly competitive for this level of expertise.

Get A Job.ai is an equal opportunity recruiter. We welcome applications from candidates of all backgrounds and do not discriminate on the basis of race, color, religion, sex, national origin, age, disability, veteran status, or any other protected characteristic.