ML/AI Discovery of Quantum Materials
SEP 17, 2025
JURPA 2025 Cover.
Quantum materials exhibit unique properties essential for advancements in technology, yet their discovery is hindered by challenges in navigating a vast chemical space. This research explores the integration of machine learning (ML) and genetic algorithms (GAs) to efficiently identify quantum materials with specific properties, such as desired energy levels, transition rates, and crystal structures. The approach leverages graphical molecular representations, tailored GA operations, and ML models to optimize chemical space exploration and reduce computational costs.
