AI Research Scientist — Agentic AI for Materials Discovery
Meta
Apply to this job Redmond or Pasadena on site Until 8/22/2026 2+ years exp First posted May 26, 2026 Last posted May 26, 2026
Job description
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-to-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
Compensation
- $184,000/year - $257,000/year; Country: US; Bonus eligible; Equity eligible
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.
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Equal Opportunity
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Accommodations
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About this role
Summary
Design and build AI systems for autonomous materials discovery using large language models and multi-agent frameworks.
Job title
AI Research Scientist — Agentic AI for Materials Discovery
Experience level
PhD plus 2+ years
Minimum experience
2+ years exp
Industry
technology
Location requirements
Redmond or Pasadena; remote work possible
Salary
$184,000/year - $257,000/year; Country: US; Bonus eligible; Equity eligible
Management role
No
Skills & keywords
Required skills
PythonML frameworkslarge language modelsprompt engineeringmulti-agent systems
Preferred skills
multi-agent systemsatomistic simulation toolspublicationsretrieval-augmented generationHPC orchestration
Specializations
large language modelsagentic AIcomputational chemistrymaterials sciencescientific literature
Locations
Structured locations inferred from the posting.
Redmond, WA, USA
On-site City
Pasadena, CA, USA
On-site City