Research Scientist I/II, In Silico Materials Discovery

Location: Cambridge, MA USA

Department: Physical Sciences AI

Your Impact at Lila

Your role in our Physical Sciences division will center on developing the next generation of in silico materials discovery methods, from creating autonomous workflows and data-driven pipelines to building the interface between simulation and AI. You’ll pioneer strategies that enable agents to reason over simulation data, extract latent insights, and guide hypothesis generation and materials design. Your work will expand how we leverage simulation outputs for discovery, accelerating the integration of physics-based modeling and AI reasoning systems. You’ll collaborate with experts in areas spanning simulation, AI agents, and experimental automation to push the boundaries of digital discovery.

What You'll Be Building

• Develop methods and workflows for in silico materials discovery that connect physics-based simulations, generative models, and agentic AI systems.
• Build intelligent pipelines where AI agents can design, launch, interpret, and refine simulations autonomously.
• Design frameworks that utilize simulation data more effectively for prediction, inference, and discovery, including automatic feature extraction, model training, and data-driven exploration.
• Prototype and evaluate new paradigms for simulation-aware agents that can learn from and act on scientific simulations.
• Design data representations, metadata standards, and APIs that enable seamless flow of information between simulations, machine learning models, and experimental databases.
• Create scalable, modular workflows that bridge electronic structure, atomistic, and mesoscale simulations with AI-driven reasoning and hypothesis generation.
• Collaborate with computational scientists, machine learning experts, and platform engineers to integrate in silico discovery pipelines into Lila’s broader scientific superintelligence ecosystem.

What You’ll Need to Succeed

• PhD or equivalent experience in Computer Science, Materials Science, Chemistry, Physics, Applied Mathematics, or related disciplines.
• Strong foundation in in silico materials discovery, computational materials modeling, and/or simulation workflow design.
• Familiarity with large language models and their application in scientific domains, and
• Experience building AI-driven or agentic workflows for scientific automation and discovery.
• Solid programming skills in Python and scientific computing frameworks
• Familiarity with atomistic simulation software and libraries (e.g., VASP, LAMMPS, ASE, Pymatgen, etc.).

Bonus Points For

• Strong publication record in in silico materials discovery, simulation-AI integration, AI-driven inverse design.
• Familiarity with scientific agent architectures, large-scale reasoning systems, or multi-agent frameworks for hypothesis generation and experimental planning.
• Familiarity with ontologies, metadata standards, and data infrastructure for scientific simulations.
• Experience with automated experiment–simulation loops, integrating computational predictions with robotic or cloud-based laboratory platforms.

About Lila

Lila Sciences is the world’s first scientific superintelligence platform and autonomous lab for life, chemistry, and materials science.  We are pioneering a new age of boundless discovery by building the capabilities to apply AI to every aspect of the scientific method.  We are introducing scientific superintelligence to solve humankind's greatest challenges, enabling scientists to bring forth solutions in human health, climate, and sustainability at a pace and scale never experienced before. Learn more about this mission at  www.lila.ai

If this sounds like an environment you’d love to work in, even if you only have some of the experience listed below, we encourage you to apply.

We’re All In

Lila Sciences is committed to equal employment opportunity regardless of race, color, ancestry, religion, sex, national origin, sexual orientation, age, citizenship, marital status, disability, gender identity or Veteran status.

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A Note to Agencies

Lila Sciences does not accept unsolicited resumes from any source other than candidates. The submission of unsolicited resumes by recruitment or staffing agencies to Lila Sciences or its employees is strictly prohibited unless contacted directly by Lila Science’s internal Talent Acquisition team. Any resume submitted by an agency in the absence of a signed agreement will automatically become the property of Lila Sciences, and Lila Sciences will not owe any referral or other fees with respect thereto.