Machine Learning Scientist, Interatomic Potentials

Cambridge, MA USA

About Lila Sciences

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. Learn more about this mission at www.lila.ai

At Lila, 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. All voices are heard because we know that experience comes in many forms, skills are transferable, and passion goes a long way.

If this sounds like an environment you’d love to work in, even if you only have some of the experience listed below, please apply.

Your role in our Physical Sciences division will focus on developing and adapting state-of-the-art interatomic potentials for diverse material systems, integrating them into agentic AI frameworks, and connecting atomistic simulations to automated labs to drive materials discovery. Your work will play a key role in unlocking the potential of simulations towards autonomous and intelligent scientific discovery. You will partner with diverse teams at Lila, including machine learning experts working on scientific superintelligence and materials science experts performing real-world experiments.

What You'll Be Building

• 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.

What You’ll Need to Succeed

• PhD or equivalent research/industry experience in Computational Materials Science, Computational Chemistry, Computer Science, Machine Learning, or related fields.
• 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

Bonus Points For

• 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).
• Prior work in developing agentic frameworks for atomistic simulations and/or autonomous materials discovery pipelines

Lila Sciences is committed 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.

A Note to Agencies

Lila Sciences does not accept unsolicited resumes from any source other than candidates. The submission of unsolicited resumes by recruitment or staffing agencies to Lila Sciences or its employees is strictly prohibited unless contacted directly by Lila Science’s internal Talent Acquisition team. Any resume submitted by an agency in the absence of a signed agreement will automatically become the property of Lila Sciences, and Lila Sciences will not owe any referral or other fees with respect thereto.

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Lila Sciences is committed to equal employment opportunity irrespective of race, color, ancestry, religion, sex, national origin, sexual orientation, age, citizenship, marital status, disability, gender identity or Veteran status.