AI Research Scientist — Agentic AI for Materials Discovery

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)

Requirements

• 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

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

Benefits

Meta offers a competitive compensation package including base hourly rate, monthly rate, or annual salary, bonus, equity, and benefits. Details are subject to change.