arXiv:2606. 06364v1 Announce Type: new Abstract: Subgraph detection seeks to identify whether and where instances of query patterns occur within a larger graph.
arXiv:2604. 06336v2 Announce Type: replace-cross Abstract: Fragment-level representations provide a natural way to capture recurring molecular substructures and reuse their learned representations across molecules.
arXiv:2602. 20573v3 Announce Type: replace Abstract: Molecules are often represented as SMILES strings, which can be readily converted to hand-crafted descriptors or fingerprints (FP) for molecular property prediction.
arXiv:2605. 15511v2 Announce Type: replace Abstract: Graph Neural Networks (GNNs) have become the dominant framework for inductive graph-level learning.
arXiv:2606. 29161v1 Announce Type: new Abstract: Predicting tandem mass spectra (MS/MS) from molecular structures represents a central task in analytical chemistry with direct relevance to clinical metabolomics, systems biology, and adjacent disciplines.
arXiv:2607. 02212v1 Announce Type: cross Abstract: Aqueous solubility is a key property in early-stage drug discovery, but most predictive models merge physicochemical descriptors and molecular graph information into a single representation, obscuring whether a prediction is driven by global chemistry, molecular structure, or both.
arXiv:2508. 08005v4 Announce Type: replace-cross Abstract: The Maximum Clique Problem (MCP) is an NP-hard problem with wide-ranging applications in fields such as bioinformatics, network science, and social computing, yet no single algorithm consistently outperforms all others across diverse graph instances.
arXiv:2606. 05116v1 Announce Type: new Abstract: We introduce the Graph Set Transformer (GST), a neural network architecture for learning on sets of graphs, designed for tasks in which per-element predictions depend on set-wide context as well as local structure.
arXiv:2602. 01553v3 Announce Type: replace-cross Abstract: Link prediction is a core challenge in graph machine learning, demanding models that capture rich and complex topological dependencies.
arXiv:2607. 28259v1 Announce Type: new Abstract: We introduce Topoformer, a lightweight and scalable framework for graph representation learning that encodes topological structure into attention-friendly sequences.
arXiv:2607. 03587v1 Announce Type: new Abstract: We propose NetinfoGC, a framework for graph classification that extends the Network Usable Information (NUI) paradigm to graph-level learning.
arXiv:2607. 07935v1 Announce Type: cross Abstract: We present path_boost, a Python package for interpretable supervised learning on graph-structured input data.
arXiv:2607. 25169v1 Announce Type: cross Abstract: Message-passing graph neural networks are bounded by the 1-WL test and can miss topological structure that distinguishes non-isomorphic graphs.