Principal Scientist / Associate Director, Agentic AI Research for Materials Science

Lila Sciences Lila Sciences · AI Frontier · Alewife, Cambridge, MA +1 · Physical Sciences AI

Principal Scientist / Associate Director, Agentic AI Research for Materials Science. Owns technical direction for agentic AI systems applied to materials science, setting and executing roadmaps for autonomous agents that plan, run, and interpret materials experiments. This player-coach role leads a small team, bridges foundational research and applied delivery, and ships systems for materials teams. Requires PhD, 5+ years post-PhD experience, track record of building/shipping agentic systems, deep expertise in LLMs, agentic frameworks, tool use, planning, data extraction, multi-modal data, and familiarity with materials science. Python and ML software stack proficiency with strong engineering habits are essential. Experience leading scientists/engineers is required.

What you'd actually do

  1. Define and execute the agentic AI roadmap for materials science, including agentic frameworks and retrieval-augmented generation for understanding multi-modal research data from research literature and other data sources.
  2. Lead the design of agentic frameworks grounded in fundamental scientific understanding and the state of the art, and deliver end-to-end systems on real-world projects.
  3. Hire, mentor, and grow a small cross-functional team of scientists and engineers; set the bar for scientific rigor, code quality, and reproducibility.
  4. Partner with diverse teams at Lila to push the state of the art and deliver systems that integrate with experimental infrastructure and land on real programs.
  5. Track state-of-the-art in agentic AI, scientific ML, data extraction, and reasoning models; translate external advances into internal direction, and publish or present where the science merits it.

Skills

Required

  • PhD in Computer Science, Machine Learning, Materials Science, Chemistry, Physics, or a related field
  • 5+ years of post-PhD research and applied ML experience
  • Track record of building and shipping agentic systems, ML pipelines, or autonomous research workflows
  • Deep expertise across modern ML, NLP, and reasoning: LLMs, agentic frameworks, tool use, planning, data extraction, and multi-modal data
  • Working knowledge of materials science, computational chemistry, or condensed-matter physics
  • Proficiency in Python and the ML software stack
  • Strong engineering habits around reproducibility, testing, and production deployment
  • Experience leading scientists and engineers: setting technical direction, hiring, mentoring, and developing team members
  • Clear written and verbal communication

Nice to have

  • Publications, patents, or open-source contributions in agentic AI, scientific ML, or autonomous research systems
  • Experience integrating agents with real-world materials science tasks
  • Familiarity with materials data representations and ontologies
  • Production experience with workflow orchestration and distributed compute on cloud or HPC
  • Community recognition: invited talks, conference organizing, or community leadership in agentic AI or scientific AI

What the JD emphasized

  • Track record of building and shipping agentic systems, ML pipelines, or autonomous research workflows that delivered measurable scientific or product impact.
  • Deep expertise across modern ML, NLP, and reasoning: LLMs, agentic frameworks, tool use, planning, data extraction, and multi-modal data.
  • Proficiency in Python and the ML software stack, with strong engineering habits around reproducibility, testing, and production deployment.
  • Experience leading scientists and engineers: setting technical direction, hiring, mentoring, and developing team members.

Other signals

  • autonomous agents
  • materials science
  • scientific reasoning
  • machine-paced experimentation
  • foundational research
  • applied delivery
  • publish
  • ship systems
  • agentic capabilities