Linking quantum chemical bonding analysis descriptors to material property predictions
- Examining the bonding between their constituent atoms in crystalline materials has played a vital role in understanding material properties. For instance, low thermal conductivity in materials is typically attributed to its anharmonicity, which has been reported to arise from strong antibonding interactions and local environment distortions. Employing an automated for bonding analysis that we developed, we have generated for ~13000 crystalline compounds such bonding analysis data. To create new descriptors from these data automatically, we extended our package LobsterPy. The curated descriptors span different types, including statistical representations of bonding characteristics for traditional ML algorithms (e.g., random forests), textual descriptions for large language models (LLMs), and structure graphs for graph neural networks (GNNs). These descriptors are then tested by employing them in several state-of-the-art ML algorithms and architectures to predict the mechanical,Examining the bonding between their constituent atoms in crystalline materials has played a vital role in understanding material properties. For instance, low thermal conductivity in materials is typically attributed to its anharmonicity, which has been reported to arise from strong antibonding interactions and local environment distortions. Employing an automated for bonding analysis that we developed, we have generated for ~13000 crystalline compounds such bonding analysis data. To create new descriptors from these data automatically, we extended our package LobsterPy. The curated descriptors span different types, including statistical representations of bonding characteristics for traditional ML algorithms (e.g., random forests), textual descriptions for large language models (LLMs), and structure graphs for graph neural networks (GNNs). These descriptors are then tested by employing them in several state-of-the-art ML algorithms and architectures to predict the mechanical, vibrational, and thermal properties of crystalline materials. Through this work, we are not only able to demonstrate how one can enhance the model’s predictive accuracy by incorporating quantum chemical bonding-based descriptors alongside typical composition and structure-based descriptors, but it also aids in uncovering relationships between bonding and materials properties on a larger scale, which was not possible before.…

