AI Scientist I/II, Generative Modeling for Materials Science

Your Impact at LILA As a Research Scientist in our Physical Sciences organization, you develop state-of-the-art generative modeling techniques applied to critical challenges in materials science. You will be working with cross-functional machine learning experts, software engineerings and materials scientists across multiple teams at Lila to create and deploy generative models for Lila’s unique materials design challenges. In addition to pushing the state of the art, what is really exciting about this role is to see a clear impact of your methods on real-world materials that are being built and improved in our experimental facilities on a daily basis. What You'll Be Building Generative Models: Design and implement generative models (Diffusion models, flow-based models) and advanced sampling methods for diverse materials design challenges. Data Representation: Develop novel architectures & methods based on physics-informed constraints and domain knowledge informed inductive biases aimed at representing and modeling materials across a wide range of chemical space for real-world applications. Real-World Validation & Deployment: Create and validate datasets, frameworks, and methods for validating generative models on experimentally realized materials. Partner with software engineers and product managers to deploy solutions. Cross-Functional Partnership: Work closely with R&D leadership, product managers, and automation specialists to translate scientific questions into data requirements and modeling strategies. What You’ll Need to Succeed Proficiency in Python, deep learning frameworks and end-to-end workflow deployment. Understanding of modern generative modeling methods (diffusion models, flow matching models, geometric deep learning methods) and their applications to scientific problems, including materials science, chemistry or biology (e.g. proteins). Elementary understanding of materials science, physics and chemistry and how their principles can be infused into generative model design. Strong self-starter and independent thinker, with strong attention to detail. Demonstrated industry experience or academic achievement. Excellent communication and presentation skills, capable of conveying technical information in a clear and thorough manner. Eager to work with highly skilled and dynamic teams in a fast-paced, entrepreneurial, and technical setting. Bonus Points For PhD in Materials Science, Computer Science, Physics, Chemistry, or related field with strong publication record in machine learning (NeurIPS, ICML, ICLR) and scientific (Nature, Science, Cell Press Matter, IOP) venues. Experience with computational materials science methods (DFT, Molecular Dynamics). Understanding of experimental materials science techniques related to synthesis and characterization. Compensation We offer competitive compensation including bonus potential and generous early equity. The final offer will reflect your unique background, expertise, and impact. Expected Base Salary Range $176,000 — $304,000 USD About LILA Lila Sciences is building Scientific Superintelligence™ to solve humankind's greatest challenges. We believe science is the most inspiring frontier for AI. Rather than hard-coding expert knowledge into tools, LILA builds systems that can learn for themselves. LILA combines advanced AI models with proprietary AI Science Factory™ instruments into an operating system for science that executes the entire scientific method autonomously, accelerating discovery at unprecedented speed, scale, and impact across medicine, materials, and energy. Learn more at www.lila.ai. Guided by our core values of truth, trust, curiosity, grit, and velocity, we move with startup speed while tackling problems of historic importance. If this sounds like an environment you'd love to work in, even if you don't meet every qualification listed above, we encourage you to apply. We’re All In 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. Information you provide during your application process will be handled in accordance with our Candidate Privacy Policy . 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.