Aethorix v1.0: AI-Driven Inverse Design of Inorganic Materials for Scalable Industrial Innovation (2506.16609v1)

Abstract: Artificial intelligence for Science (AI4S) is poised to transform industrial manufacturing by enabling the accelerated discovery and optimization of advanced (bio)materials, dramatically reducing development cycles, and unlocking novel high-performance solutions. We introduce Aethorix v1.0, a platform that integrates LLMs for objective mining, diffusion-based generative models for zero-shot inorganic crystal design, and machine-learned interatomic potentials for rapid property prediction at ab initio accuracy. The platform is developed to enhance the full materials development cycle, ranging from design to deployment in use cases, while incorporating critical operational constraints to meet rigorous manufacturing standards. We validated its industrial value through a real use case, showcasing how the framework can be seamlessly embedded into scalable materials R&D pipelines.