Lila Sciences is looking to solve humankind's greatest challenges, such as human health, climate, and sustainability, by developing and adapting state-of-the-art interatomic potentials for diverse material systems and integrating them into agentic AI frameworks.
Requirements
- Strong programming skills and expertise in machine learning frameworks (PyTorch, JAX, etc.)
- Expertise in working with machine learned interatomic potentials, including but not limited to model architecture, fine-tuning, distillation, or workflow development
- Experience in running molecular dynamics simulations and frameworks (LAMMPS, OpenMM, etc.)
- Familiarity with deploying models and workflows on HPC and cloud-based computing resources at scale
- Strong publication record in developing and applying interatomic potentials for applications in the chemical and materials sciences, with a focus on inorganic materials
- Experience in working with LLM models and frameworks (HuggingFace Transformers, LangChain, Pydantic, and related toolkits)
Responsibilities
- Develop, fine-tune, and deploy physics-informed interatomic potentials across crystalline, amorphous, and multi-component materials systems.
- Develop infrastructure for integrating interatomic potentials into scalable agentic frameworks for autonomous materials design and discovery.
- Collaborate with automation scientists to link simulations with high-throughput lab experiments.
- Partner with materials scientists, AI researchers, and platform engineers to deploy scalable simulation workflows for scientific discovery.
Other
- PhD or equivalent research/industry experience in Computational Materials Science, Computational Chemistry, Computer Science, Machine Learning, or related fields
- Demonstrated track record in developing robust, reproducible code for interatomic potentials and frameworks
- Commitment 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
