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:2609.05694v1 Announce Type: new Abstract: Predicting olfactory qualities from molecular structure is an open problem in chemoinformatics. Although linear models can link molecular features to o...
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:2510.07289v2 Announce Type: replace Abstract: Molecular graph representation learning is widely used in chemical and biomedical research. While pre-trained 2D graph encoders have demonstrated s...
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.
The paper introduces Inductive Correlation Clustering, a new framework that uses Graph Neural Networks to solve the Correlation Clustering problem on unseen graph instances. By learning common structural patterns and node features, the method generalizes to new graphs with minimal computational overhead, achieving inference times up to five orders of magnitude faster while maintaining an approximation ratio within about 10% of the best baseline. It also demonstrates competitive performance on standard transductive benchmarks and serves as an efficient learnable pooling layer for graph classification tasks.
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.