Guiding generative models to uncover diverse and novel crystals via reinforcement learning

Abstract

Discovering functional crystalline materials entails navigating an immense combinatorial design space. Although recent advances in generative artificial intelligence have enabled the sampling of chemically plausible compositions and structures, a fundamental challenge remains: the objective misalignment between the likelihood-based sampling in generative modelling and the targeted focus on underexplored regions where novel compounds reside. Here we introduce a reinforcement learning framework that guides latent denoising diffusion models in finding diverse and novel, yet thermodynamically viable, crystalline compounds. Our approach integrates group-relative policy optimization with verifiable, multi-objective rewards that jointly balance creativity, stability and diversity. Beyond de novo generation, we demonstrate enhanced property-guided design that preserves chemical validity while targeting desired functional properties. This approach establishes a modular foundation for controllable AI-driven inverse design that addresses the novelty–validity trade-off across the scientific discovery applications of generative models. Park and Walsh introduce a reinforcement learning framework that could accelerate the discovery of new, thermodynamically stable and diverse crystalline materials with desired properties.