Large-Scale Construction and Analysis of Amorphous Porous Polymer Network Materials

In recent decades, data-driven methodologies have emerged as irreplaceable tools in materials science, particularly for elucidating structure–property relationships and facilitating the discovery of novel materials. However, despite the rapid development witnessed in other domains, amorphous materials have received relatively less attention in this context. The disordered atomic structure of amorphous materials resulting from irreversible reactions between building blocks has posed a difficulty in structural modeling, leading to a lack of databases that accurately reflect the amorphous nature of these materials. In this work, a database composed of 10,237 porous polymer networks (PPNs) was constructed from self-assembly simulations, resulting in the largest database of PPNs considering their amorphous characteristics. Through the distinct differences observed in comparison with existing databases, we emphasize that carefully considering the structural disorder of PPNs is essential for accurately characterizing their chemical behaviors. Machine learning models trained on the constructed database have confirmed that the macroscopic properties of amorphous PPNs can be predicted solely from the atomic structures of their monomers, implying that the characteristics of previously unseen PPNs can be assessed without the need for additional self-assembly simulations.