Research Scientist

Responsibilities

• Design and implement state-of-the-art simulation approaches to model transport, kinetics, rare events, and reaction networks
• Integrate simulations with AI-driven platforms for materials discovery
• Develop and extend molecular dynamics and Monte Carlo algorithms
• Build scalable simulation workflows integrating statistical mechanics with machine learned interatomic potentials and agentic AI
• Design methods for coupling dynamics simulations with experimental observables for closed-loop verification
• Establish reproducible, modular software pipelines for HPC and cloud-based infrastructure

Requirements

• PhD or equivalent research/industry experience in Physics, Chemistry, Chemical Engineering, Mechanical Engineering, or Applied Mathematics
• Strong background in statistical mechanics, free energy calculations, and rare-event sampling
• Expertise with molecular dynamics or Monte Carlo software (e.g., LAMMPS, GROMACS, OpenMM, HOOMD)
• Solid programming skills in Python, C/C++, MPI, or CUDA
• Experience running and automating simulations on HPC or cloud environments

Preferred Qualifications

• Strong publication record in molecular or materials systems
• Experience coupling dynamics simulations with AI-based or agentic frameworks
• Familiarity with machine learning frameworks like PyTorch, JAX, or TensorFlow
• Experience with machine learned interatomic potentials and data generation
• Experience working with experimental teams to corroborate simulation results

About the Company

Lila Sciences is building Scientific Superintelligence™ to solve humankind's greatest challenges. LILA combines advanced AI models with proprietary AI Science Factory™ instruments into an operating system for science that executes the entire scientific method autonomously.