Identifying optimal catalyst materials for specific reactions ... something that machine learning (ML) models, particularly graph neural networks (GNNs), have been successful at predicting.

Figure 1: Self-healing materials with 3D microvascular networks. The coated microvascular beams with high catalyst concentration (10 wt%) exhibit healing over the largest number of loading cycles.

However, constructing such a theoretical model poses a significant challenge ... thereby preventing irreversible catalyst deactivation. Based on this mechanism, the researchers proposed a strategy ...