Lila Sciences · 6 hours ago
Senior ML Engineer I/II, Agentic Simulations
Cambridge, MA
Full-time
Onsite
Senior Level
$176K/yr - $304K/yrLila Sciences is the world’s first scientific superintelligence platform and autonomous lab for life, chemistry, and materials science. The Senior ML Engineer will shape the ML- and agent-driven infrastructure for complex physics simulations, building core systems that enable AI agents to autonomously conduct computational experiments.
Artificial Intelligence (AI)Foundational AILife ScienceSoftware
Responsibilities
Architect and implement agentic frameworks that support dynamic, multi-stage simulation workflows for scientific tasks
Develop pipelines enabling agents to autonomously plan, schedule, execute, and interpret computational tasks at scale
Build integration layers and APIs that connect ML models, large-scale simulation engines, databases, and heterogeneous compute platforms
Work with AI researchers to productionize agent behaviors, including tool-use strategies, simulation-aware decision loops, and adaptive task planning
Improve the robustness, modularity, performance, and reproducibility of agent-driven computational workflows; build internal tooling for debugging, observability, and validation
Qualification
Required
MS/PhD or equivalent experience in Computer Science, ML/AI, Scientific Computing, or a related technical field
Strong experience building ML-driven pipelines, workflow systems, or tool-use frameworks, ideally for complex or scientific applications
Proficiency in Python and ML ecosystems; experience with one or more compiled languages (e.g., C++, Rust, Julia) is beneficial
Familiarity with large-scale scientific or engineering software, including integrating external tools into automated computational workflows
Experience with distributed systems, HPC environments, cloud platforms, or accelerator-based computing
Deep understanding of modern ML architectures and their deployment in production systems (e.g., GNNs, transformers, diffusion models, multimodal or tool-using models)
Strong engineering fundamentals: reproducibility, testing, modular design, CI/CD, and scalable ML operations
Preferred
Experience developing or integrating agentic frameworks, autonomous ML pipelines, or multi-step tool-using agents, particularly for scientific applications
Background in large-scale simulation frameworks, scientific workflow orchestration, or automated computational experiment platforms
Contributions to open-source ML infrastructure, workflow engines, agent frameworks, or scientific software ecosystems
Familiarity with data-centric engineering practices: streaming systems, provenance tracking, distributed metadata services, or large-scale data orchestration
Experience with workflow orchestration systems (e.g., Flyte, Prefect, Airflow) and container orchestration (Kubernetes)
Familiarity with materials science simulation codes (VASP, LAMMPS) or workflow frameworks (atomate, aiida) is a plus but not required
Expertise in advanced ML techniques relevant to agentic reasoning (planning models, self-improving systems, multi-tool agents, RLHF/RLAIF workflows)
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
$550.67MKey Investors
ARIANVenturesFlagship Pioneering
2026-01-20Grant· $0.67M
2025-10-14Series A· $115M
2025-09-14Series A· $235M
Recent News
MIT Technology Review
2026-01-22
2026-01-03
2025-12-17
Company data provided by crunchbase