Lila Sciences · 1 day ago
Research Scientist I/II, In Silico Materials Discovery
Cambridge, MA
Full-time
Onsite
Entry, Mid Level
$176K/yr - $234K/yrLila Sciences is pioneering a new age of boundless discovery in the field of materials science through its scientific superintelligence platform. The Research Scientist I/II role focuses on developing innovative in silico materials discovery methods, involving collaboration with experts to integrate simulation and AI for enhanced scientific exploration.
Artificial Intelligence (AI)Foundational AILife ScienceSoftware
Responsibilities
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
Qualification
Required
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
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.)
Preferred
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
Benefits
Bonus potential
Generous early equity
Company
Lila Sciences
Lila Sciences creates a scientific superintelligence platform and autonomous labs for life sciences, chemistry, and materials science. It is a sub-organization of Flagship Pioneering.
Founded in 2023
201-500 employees
H1B Sponsorship
Lila Sciences has a track record of offering H1B sponsorships. Please note that this does not
guarantee sponsorship for this specific role. Below presents additional info for your
reference. (Data Powered by US Department of Labor)
Distribution of Different Job Fields Receiving Sponsorship
Represents job field similar to this job
Trends of Total Sponsorships
2025 (8)
Funding
Current Stage
Growth StageTotal Funding
$550MKey Investors
NVenturesFlagship Pioneering
2025-10-14Series A· $115M
2025-09-14Series A· $235M
2025-03-10Seed· $200M
Recent News
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MIT Technology Review
2025-12-15
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