Local coordination cores are critically important in metal-organic frameworks (MOFs) and polyoxometalates (POMs), as they govern the fundamental chemical and structural properties of these materials. Existing methods, including element-resolved persistent homology (ERPH), have limited ability to translate local coordin...
TopoLIA is introduced, a topology-inspired latent interaction attention mechanism that learns not only how much information should be exchanged between interaction partners, but also how that information should be transformed.
Xiang Liu, Yi-Ming Ren, Mustafa Hajij et al.· 0 citations
Existing molecular and materials learning approaches often rely on a limited set of structural representations, which may capture only selected aspects of complex three-dimensional structure. Here, we introduce mathematical invariant-enabled topological neural networks (MITNNs), a framework that represents complex stru...
Yi-Ming Ren, Xiang Liu, Mustafa Hajij et al.· 0 citations
Metal-organic frameworks (MOFs) and MOF-like porous materials exhibit vast structural diversity and support critical applications in gas storage, separations, and catalysis. Predictive modeling remains difficult because their structure-property relationships are multiscale and cage-like, governed by both local chemical...
