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Lila Sciences is the world’s first scientific superintelligence platform and autonomous lab for life, chemistry, and materials science. We are pioneering a new age of boundless discovery by building the capabilities to apply AI to every aspect of the scientific method. We are introducing scientific superintelligence to solve humankind's greatest challenges, enabling scientists to bring forth solutions in human health, climate, and sustainability at a pace and scale never experienced before.

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
• Demonstrated track record in developing robust, reproducible code for interatomic potentials and frameworks
• 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
• Experience in working with LLM models and frameworks (HuggingFace Transformers, ****LangChain, Pydantic, and related toolkits).
• Prior work in developing agentic frameworks for atomistic simulations and/or autonomous materials discovery pipelines

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.
• We are uniquely cross-functional and collaborative.
• We are actively reimagining the way teams work together and communicate.
• Therefore, we seek individuals with an inclusive mindset and a diversity of thought.
• Our teams thrive in unstructured and creative environments.