Classical graph-based methods excel in analysing chemical toxicity but struggle with repetitive structures such as those in metal-oxide nanocompounds. To solve this problem, GraphFingerprints were designed as a graph embedding useful for almost constant substructures. This paper presents several applications in which GraphFingerprints have been applied to metal-oxide nanocompound analysis and observes its usefulness through some practical experiments. Specifically, we present toxicity analysis, sub-graph detection and the computation of GraphFingerprints by a generative algorithm. Results demonstrate that combining GraphFingerprints with traditional graph techniques enhances prediction accuracy.

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Graph-Based Representations of Almost Constant Graphs for Nanotoxicity Prediction

  • Natàlia Segura-Alabart,
  • Francesc Serratosa

摘要

Classical graph-based methods excel in analysing chemical toxicity but struggle with repetitive structures such as those in metal-oxide nanocompounds. To solve this problem, GraphFingerprints were designed as a graph embedding useful for almost constant substructures. This paper presents several applications in which GraphFingerprints have been applied to metal-oxide nanocompound analysis and observes its usefulness through some practical experiments. Specifically, we present toxicity analysis, sub-graph detection and the computation of GraphFingerprints by a generative algorithm. Results demonstrate that combining GraphFingerprints with traditional graph techniques enhances prediction accuracy.