The AI Research Scientist role at Meta's Reality Labs Research focuses on pioneering the application of generative AI to design novel compounds and molecular crystals. The position is part of the Materials and Systems Innovation group, which aims to accelerate the discovery of next-generation materials for AR/VR devices and advanced robotic systems. The role involves developing and deploying state-of-the-art generative models and collaborating closely with computational chemists and AI agent scientists. This position is integral to building advanced prototypes and technologies that enhance human interaction with their surroundings.

• Bachelor's degree in Computer Science, Computer Engineering, relevant technical field, or equivalent practical experience
• Ph.D. degree in Machine Learning, Computational Chemistry, Materials Science, Chemical Engineering, Physics, or a closely related technical field
• 3+ years of research experience in generative modeling applied to molecular systems, crystal structures, or materials science
• Familiarity with large-scale molecular and crystal databases and data processing pipelines for chemical data
• Demonstrated expertise in deep generative models with applications to 3D molecular or crystal structure generation
• Programming proficiency in Python with hands-on experience in PyTorch or JAX
• Proficiency in building, training, and evaluating large-scale deep learning models
• Track record of first-author publications in top-tier ML or computational chemistry venues
• Solid understanding of crystallography fundamentals and molecular representations

• Develop, train, and deploy generative models for molecular and crystal structure generation, property-conditioned design, and crystal structure prediction
• Design and implement reinforcement learning and alignment strategies to steer generative models toward physically stable and synthesizable candidates
• Build foundational models and scalable pretraining pipelines that unify generative and predictive learning across molecules and crystalline materials
• Collaborate closely with computational chemists to integrate first-principles calculations and molecular dynamics simulations into generative workflows
• Partner with AI agent scientists to embed generative molecular design capabilities into LLM-based multi-agent systems
• Curate, preprocess, and manage large-scale molecular and crystal structure datasets for model training and benchmarking
• Establish rigorous evaluation frameworks for measuring validity, novelty, uniqueness, stability, and synthesizability of generated structures
• Contribute to the architecture and roadmap of the autonomous materials-discovery platform

• Employees at Meta are often offered comprehensive benefits, including medical/dental/vision coverage, mental-health resources, family planning support (fertility, adoption, surrogacy), and caregiving programs. Financial benefits typically include a competitive retirement plan, equity awards, life insurance, and access to financial coaching and legal support. Time-off benefits commonly feature generous PTO and holidays, unlimited sick time, various paid leaves, flexible “Global Travel Days,” and a 30-day paid break every five years.