Research Scientist (AI Simulation)

TL;DR

Research Scientist (AI Simulation): Developing large-scale DFT datasets and machine learning potentials for heterogeneous catalysis with an accent on simulating reactivity and dynamics of catalytic materials. Focus on implementing computational workflows across atomic, mesoscale, and continuum scales to optimize catalyst discovery.

Location: Remote (Must be a US Person: Permanent Resident or Citizen)

Salary: $112,000 – $210,000

Company

hirify.global is a high-growth AI company delivering solutions for life sciences, financial services, and cybersecurity using Large Quantitative Models (LQMs).

What you will do

• Develop large-scale datasets and machine-learned force fields for materials discovery.
• Design and implement computational workflows for simulating catalytic materials across multiple scales.
• Collaborate with ML and software engineering teams to improve the efficiency of discovery workflows.
• Lead client engagements focused on the research and optimization of novel catalysts.
• Communicate research findings through high-impact reports and publications.
• Mentor junior scientists and interns in computational methods and catalysis.

Requirements

• PhD in Chemical Engineering, Materials Science, Chemistry, or equivalent practical experience.
• Experience with modern atomistic simulation methods and machine-learned force fields.
• Proficiency in Python for computational materials analysis and experience with HPC environments.
• Must be a US Person (Permanent Resident or Citizen).
• Strong publication record demonstrating interdisciplinary collaboration in catalysis research.

Nice to have

• 3+ years of industrial R&D experience in catalyst discovery applications.
• Familiarity with experimental methods for heterogeneous catalysis (synthesis, testing, characterization).
• Experience in industrial software development within an Agile team.

Culture & Benefits

• Comprehensive medical, dental, and vision coverage with generous employer contributions.
• Retirement savings with company matching and equity participation.
• Fully remote work environment with flexible PTO and company-wide seasonal breaks.
• Competitive base salary and performance-based incentives.
• Opportunities for continuous learning and cross-functional professional growth.