AI Research Scientist — Agentic AI for Materials Discovery
Meta · Pasadena, CA
- On site
- Full-time
- $220,000 / year
- Pasadena, CA
Email the hiring manager to get a response.
Get their verified email + an intro that's ready to send.
Subject: Interested in the AI Research Scientist — Agentic AI for Materials Discovery role at Meta
Hi Avery — I came across the AI Research Scientist — Agentic AI for Materials Discovery opening and wanted to reach out directly. I've spent the last few years doing exactly this kind of work, and Meta stood out because…
✎ Personalized to your résumé after sign-up.
- ✓ Verified email of the hiring manager
- ✓ Intro email personalized to your résumé
- ✓ $9/mo = unlimited — any job link
Secure checkout · cancel anytime
Job highlights
- Design LLM-orchestrated multi-agent systems.
- Drive autonomous materials discovery pipelines.
- Integrate AI with scientific tools.
- Publish research at top venues.
- Accelerate AR/VR and robotics hardware.
About the role
AI Research Scientist — Agentic AI for Materials Discovery
This role sits within Meta's Reality Labs Research, in the Material and Systems Innovation team, which develops advanced materials for two of Meta's most ambitious hardware frontiers: lightweight, all-day wearable AR glasses and next-generation sensing and actuating materials for robotics. The AI Specialist will design and build LLM-orchestrated multi-agent systems that autonomously drive materials discovery pipelines — from computational screening and simulation through synthesis and characterization — across both domains. By closing this loop with agentic AI, we aim to compress discovery timelines from years to weeks, directly accelerating Meta's ability to ship breakthrough AR/VR and robotics hardware. This position bridges two of Meta's highest-priority investment areas — frontier AI and the physical systems underpinning the metaverse and embodied intelligence — and will contribute both production systems and published research at top-tier venues.
Responsibilities:
- Design, implement, and optimize LLM-orchestrated multi-agent systems for autonomous materials discovery pipelines.
- Build specialized AI sub-agents that operate within a closed-loop discovery framework.
- Integrate agentic AI workflows with computational chemistry tools (DFT, MD, Monte Carlo) and HPC infrastructure.
- Develop and fine-tune retrieval-augmented generation (RAG) systems over scientific literature corpora for real-time knowledge synthesis.
- Collaborate with materials scientists, computational chemists, and ML researchers to translate domain workflows into autonomous agent architectures.
- Evaluate and benchmark agent performance on materials discovery tasks — measuring accuracy, throughput, and synthetic viability of generated candidates.
- Contribute to open-source tooling and publish research at top-tier venues (NeurIPS, ICML, ICLR, or domain journals).
Minimum Qualifications:
- Bachelor's degree in Computer Science, Computer Engineering, relevant technical field, or equivalent practical experience.
- PhD in AI, Computer Science, Computational Chemistry, Materials Science, or related field.
- 2+ years of experience with large language models, prompt engineering, or agentic AI frameworks (e.g., React, tool-use agents, multi-agent orchestration).
- Demonstrated programming skills in Python and experience with ML frameworks (PyTorch, JAX, or similar).
- Demonstrated experience in building end-end AI systems that integrate external tools and APIs.
- Familiarity with at least one domain: computational chemistry, molecular simulation, or materials informatics.
Preferred Qualifications:
- Experience building multi-agent or LLM-orchestrated systems for scientific applications.
- Familiarity with atomistic simulation tools (VASP, Gaussian, LAMMPS, ASE) or cheminformatics libraries.
- Publications at peer-reviewed ML or domain conferences.
- Experience with retrieval-augmented generation, knowledge graphs, or scientific literature mining.
- Understanding of crystal structure prediction, molecular dynamics, or quantum chemistry workflows.
- Experience with HPC job orchestration.
About Meta:
Meta builds technologies that help people connect, find communities, and grow businesses. When Facebook launched in 2004, it changed the way people connect. Apps like Messenger, Instagram and WhatsApp further empowered billions around the world. Now, Meta is moving beyond 2D screens toward immersive experiences like augmented and virtual reality to help build the next evolution in social technology. People who choose to build their careers by building with us at Meta help shape a future that will take us beyond what digital connection makes possible today—beyond the constraints of screens, the limits of distance, and even the rules of physics.
Meta is proud to be an Equal Employment Opportunity and Affirmative Action employer. We do not discriminate based upon race, religion, color, national origin, sex (including pregnancy, childbirth, or related medical conditions), sexual orientation, gender, gender identity, gender expression, transgender status, sexual stereotypes, age, status as a protected veteran, status as an individual with a disability, or other applicable legally protected characteristics. We also consider qualified applicants with criminal histories, consistent with applicable federal, state and local law. Meta participates in the E-Verify program in certain locations, as required by law. Please note that Meta may leverage artificial intelligence and machine learning technologies in connection with applications for employment.
Meta is committed to providing reasonable accommodations for candidates with disabilities in our recruiting process. If you need any assistance or accommodations due to a disability, please let us know at accommodations-ext@meta.com.
Key skills/competency
- AI Research Scientist
- Agentic AI
- Materials Discovery
- LLM
- Multi-agent Systems
- Python
- PyTorch
- JAX
- Computational Chemistry
- Machine Learning
Skills & topics
- AI Research Scientist
- Agentic AI
- Materials Discovery
- LLM
- Multi-agent Systems
- Python
- PyTorch
- JAX
- Computational Chemistry
- Machine Learning
- Robotics
- AR Glasses
- VR Hardware
- Scientific Computing
- Autonomous Systems
How to get hired
- Tailor your resume: Highlight experience with LLMs, agentic AI, Python, and ML frameworks. Emphasize projects in computational chemistry or materials informatics.
- Showcase research: If you have publications, clearly list them, especially from top-tier ML or domain conferences.
- Demonstrate systems thinking: Detail your experience building end-to-end AI systems and integrating external tools/APIs.
- Prepare for technical interviews: Be ready to discuss AI agent design, LLM applications, and computational methods.
- Understand Meta's mission: Align your application with Meta's goals in AR/VR and embodied intelligence.
Technical preparation
Behavioral questions
Frequently asked questions
- What is the salary range for an AI Research Scientist at Meta?
- The annual salary for an AI Research Scientist at Meta ranges from $184,000 to $257,000, plus potential bonuses, equity, and benefits. Individual compensation is determined by skills, qualifications, experience, and location.
- What specific AI skills are most important for the AI Research Scientist role at Meta?
- Key AI skills for this role include experience with large language models (LLMs), prompt engineering, agentic AI frameworks (like multi-agent orchestration), and Python programming with ML frameworks such as PyTorch or JAX. Familiarity with computational chemistry or molecular simulation is also highly valued.
- What kind of projects will an AI Research Scientist work on at Meta?
- You will design and implement LLM-orchestrated multi-agent systems to automate materials discovery pipelines. This involves integrating AI with computational chemistry tools, developing retrieval-augmented generation (RAG) systems, and evaluating agent performance for tasks like computational screening and synthesis.
- What is the educational background typically required for this AI Research Scientist position?
- A minimum of a Bachelor's degree in a relevant technical field is required, with a strong preference for a PhD in AI, Computer Science, Computational Chemistry, Materials Science, or a related area. Practical experience equivalent to a degree is also considered.
- Does Meta encourage publishing research from this AI Research Scientist role?
- Yes, Meta encourages contributing to open-source tooling and publishing research at top-tier venues such as NeurIPS, ICML, ICLR, or relevant domain journals. This role bridges frontier AI and physical systems research.
- What are the 'preferred qualifications' for the AI Research Scientist role at Meta?
- Preferred qualifications include experience building multi-agent systems for scientific applications, familiarity with specific atomistic simulation tools (VASP, Gaussian, etc.) or cheminformatics libraries, publications at peer-reviewed conferences, experience with RAG or knowledge graphs, and understanding of quantum chemistry or molecular dynamics workflows.
- How does Meta support candidates with disabilities applying for the AI Research Scientist role?
- Meta is committed to providing reasonable accommodations. If you need assistance or accommodations due to a disability during the recruiting process, you can contact accommodations-ext@meta.com.