A Comprehensive and Versatile Multimodal Deep Learning Approach for Predicting Diverse Properties of Advanced Materials

Classical methods, such as ab initio calculations and molecular dynamics simulations, compute atomic and electronic states based on fundamental principles of quantum and classical mechanics (Figure 1A.). Although accurate, these methods are restricted to materials with simple structures, like molecules and crystals, and struggle with complex materials at larger scales. Advances in computational materials science have significantly broadened the range of materials that can be addressed, not only through improvements in classical approaches but also through new data-driven methods, including machine learning, deep learning, and generative deep learning. However, even the most advanced techniques still face challenges in predicting multiple physical properties of conventional composites like plastics, metal alloys, and rubbers, commonly used in everyday life. One example of advanced classical simulations is high-throughput simulations, which accelerate ab initio calculations using efficient algorithms and advanced computational resources to calculate electronic states for billions of atoms and various physical properties of polymers.