graph energy
Graph energy as a measure of community detectability in networks
Böttcher, Lucas, Porter, Mason A., Fortunato, Santo
A key challenge in network science is the detection of communities, which are sets of nodes in a network that are densely connected internally but sparsely connected to the rest of the network. A fundamental result in community detection is the existence of a nontrivial threshold for community detectability on sparse graphs that are generated by the planted partition model (PPM). Below this so-called ``detectability limit'', no community-detection method can perform better than random chance. Spectral methods for community detection fail before this detectability limit because the eigenvalues corresponding to the eigenvectors that are relevant for community detection can be absorbed by the bulk of the spectrum. One can bypass the detectability problem by using special matrices, like the non-backtracking matrix, but this requires one to consider higher-dimensional matrices. In this paper, we show that the difference in graph energy between a PPM and an Erdős--Rényi (ER) network has a distinct transition at the detectability threshold even for the adjacency matrices of the underlying networks. The graph energy is based on the full spectrum of an adjacency matrix, so our result suggests that standard graph matrices still allow one to separate the parameter regions with detectable and undetectable communities.
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Towards Efficient Molecular Property Optimization with Graph Energy Based Models
Miglior, Luca, Simone, Lorenzo, Podda, Marco, Bacciu, Davide
Optimizing chemical properties is a challenging task due to the vastness and complexity of chemical space. Here, we present a generative energy-based architecture for implicit chemical property optimization, designed to efficiently generate molecules that satisfy target properties without explicit conditional generation. We use Graph Energy Based Models and a training approach that does not require property labels.