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.
Summary generated by The Flow from the publisher's feed. The full article lives at arXiv Machine Learning.
arXiv:2605. 15511v2 Announce Type: replace Abstract: Graph Neural Networks (GNNs) have become the dominant framework for inductive graph-level learning.
arXiv:2607. 26404v1 Announce Type: new Abstract: Graph Neural Networks (GNN) facilitate effective prediction on graph data such as molecules, media networks and neural network blueprints.
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: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:2606. 06364v1 Announce Type: new Abstract: Subgraph detection seeks to identify whether and where instances of query patterns occur within a larger graph.
arXiv:2607. 08996v1 Announce Type: cross Abstract: Graph Neural Networks have emerged as a powerful tool for the fast and accurate prediction of various crystal properties.