AI Engineer, Materials Discovery

Location: San Diego, California, United States. This position requires legal authorization to access technology controlled under United States Export Administration Regulations before starting work.

Base annual salary: $129,188–$189,475.

Company

hirify.global develops advanced lithography systems that enable semiconductor manufacturing.

What you will do

• Develop high-throughput computational materials discovery and screening workflows.
• Apply AI, machine learning, machine-learned interatomic potentials, surrogate models, density functional theory, molecular simulation, and materials informatics.
• Build Python workflows for materials data generation, processing, modeling, analysis, and visualization.
• Evaluate predictions and prioritize materials for experimental investigation.
• Collaborate with experimental researchers on validation strategies and interpret synthesis and characterization results.
• Translate promising materials concepts into solutions for hirify.global products and communicate methods, results, and recommendations to technical and non-technical stakeholders.

Requirements

• PhD in materials science, chemistry, physics, chemical engineering, computational science, or a related technical discipline.
• Experience applying computational methods to materials or chemical systems.
• Experience developing scientific software or data-analysis workflows using Python.
• Experience with machine learning, data-driven modeling, or AI methods applied to scientific or engineering problems.
• Strong foundation in computational materials science, computational chemistry, or computational physics, with strong Python programming and scientific computing skills.
• Working knowledge of modern machine learning frameworks and workflows, such as PyTorch or equivalent tools.
• Ability to work with large computational datasets, develop reproducible analysis pipelines, and critically assess model accuracy, uncertainty, applicability, and limitations.
• Understanding of materials synthesis and characterization methods and their relationship to computational predictions.
• Strong analytical, problem-solving, communication, and cross-functional collaboration skills.

Nice to have

• Experience with density functional theory, atomistic simulation, molecular dynamics, or related computational materials methods.
• Experience with machine-learned interatomic potentials, graph neural networks, foundation models for materials, active learning, Bayesian optimization, or other AI-enabled materials discovery approaches.
• Experience developing automated or high-throughput simulation and data pipelines.
• Familiarity with materials databases and tools such as ASE, pymatgen, VASP, Quantum ESPRESSO, LAMMPS, or comparable frameworks.
• Experience connecting computational predictions with experimental materials synthesis or characterization.
• Experience in multidisciplinary R&D environments and translating research methods into engineering applications.

Culture & Benefits

• Medical, dental, vision, and basic life insurance for employees and their families.
• Participation in the company 401(k) plan.
• Eight hours of vacation leave per month and 13 paid holidays per calendar year.
• hirify.global is an Equal Opportunity Employer committed to an inclusive and diverse workforce.

Hiring process

• All new hirify.global jobs have a minimum application deadline of 10 days.
• Reasonable accommodations are available during the application, interview, and pre-selection process through USHR_Accommodation@hirify.global.com.