Research Scientist I/II, Statistical Mechanics and Dynamics
Lila Sciences is seeking a Research Scientist I/II to join our Physical Sciences division in Cambridge, MA. This role focuses on designing and implementing advanced simulation approaches to model transport, kinetics, rare events, and reaction networks, integrating them with AI-driven platforms for materials discovery. The successful candidate will collaborate with machine learning experts and materials science professionals to predict, design, and control the behavior of complex materials and molecular systems, accelerating discovery through agentic AI.
Key responsibilities include developing and extending molecular dynamics and Monte Carlo algorithms to capture rare events, non-equilibrium processes, transport phenomena, and complex reaction networks. The role also involves building scalable simulation workflows that integrate statistical mechanics methods with machine-learned interatomic potentials and agentic AI frameworks. Additionally, the scientist will design methods for coupling dynamics simulations with experimental observables to enable closed-loop verification and discovery with automated labs, and establish reproducible, modular software pipelines deployable on HPC and cloud-based infrastructure.
Candidates must possess a PhD or equivalent research/industry experience in Physics, Chemistry, Chemical Engineering, Mechanical Engineering, Applied Mathematics, or related fields. A strong background in statistical mechanics, free energy calculations, reaction mapping, non-equilibrium dynamics, and rare-event sampling is essential. Demonstrated expertise with molecular dynamics, Monte Carlo, and/or kinetic simulation software (e.g., LAMMPS, GROMACS, OpenMM, HOOMD) is required, along with solid programming skills in scientific computing languages such as Python, C/C++, MPI, or CUDA. Experience in running and automating simulations on HPC and/or cloud environments at scale is also necessary.
The position offers a competitive base salary ranging from $176,000 to $234,000 USD, along with bonus potential and generous early-stage equity. Full-time U.S. employees receive comprehensive benefits, including medical, dental, and vision coverage; employer-paid life and disability insurance; flexible time off with generous company-wide holidays; paid parental leave; an educational assistance program; commuter benefits; and a company-subsidized lunch program.
Lila Sciences is pioneering the application of artificial intelligence to transform every aspect of the scientific method. By building systems that can learn autonomously, we aim to solve humankind's greatest challenges in human health, climate, and sustainability at an unprecedented pace and scale. Joining our team offers the opportunity to work in a dynamic environment that values truth, trust, curiosity, grit, and velocity, while tackling problems of historic importance.