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.
arXiv:2608. 04257v1 Announce Type: new Abstract: Blood-brain barrier permeability (BBBP) prediction is a critical screening task in central nervous system drug discovery, where candidate molecules must be assessed for whether they can cross, or should be prevented from crossing, the blood-brain barrier.
arXiv:2607. 21607v1 Announce Type: cross Abstract: Graph Neural Networks propagate information through local message passing, but the graph topologies themselves can silently prevent any amount of training from solving long-range tasks.
arXiv:2606. 03315v1 Announce Type: new Abstract: Graph foundation models aim to learn transferable knowledge from diverse graphs for generalization to unseen graphs and tasks.
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: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:2608.29207v1 Announce Type: new Abstract: Protein structure modeling rests on a single computational primitive: the interaction between what a residue is (sequence content) and where it sits (t...
Message-passing Graph Neural Networks (GNNs) iteratively propagate and aggregate local neighborhood information followed by global readout to learn graph representations. However, their discriminative...
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:2609.37604v1 Announce Type: new Abstract: Graph foundation models need a discrete token representation, but casting a graph as a generatable token sequence faces a structural obstacle: edges sp...
arXiv:2609.17061v1 Announce Type: cross Abstract: Message-passing Graph Neural Networks (GNNs) iteratively propagate and aggregate local neighborhood information followed by global readout to learn g...
arXiv:2607. 05736v1 Announce Type: new Abstract: Molecular property prediction often relies on isolated data modalities, where continuous 3D graph neural networks (GNNs) struggle to efficiently capture long-range topological dependencies and exact macroscopic heuristics.
arXiv:2505. 15405v3 Announce Type: replace Abstract: While Graph Neural Networks (GNNs) have proven highly effective at modeling relational data, pairwise connections cannot fully capture multi-way relationships naturally present in complex real-world systems.