arXiv:2606. 04647v1 Announce Type: new Abstract: Active learning (AL) for node classification typically focuses on selecting the most informative nodes for annotation within one or a few large graphs (e.
arXiv:2605. 15511v2 Announce Type: replace Abstract: Graph Neural Networks (GNNs) have become the dominant framework for inductive graph-level learning.
arXiv:2607. 06224v1 Announce Type: new Abstract: Designing microbial strains that produce high-value chemicals at commercially viable titers remains a central challenge in metabolic engineering.
arXiv:2609.37555v1 Announce Type: new Abstract: Drug discovery is a costly and high-risk process, where toxicity-related failures remain a major cause of attrition in both preclinical and clinical st...
arXiv:2606. 11562v1 Announce Type: new Abstract: Graph analysis underlies many applications whose answers cannot be looked up in a single record or retrieved along a path: laundering rings, drug repurposing, user preference, and scientific theme are all inferred from a node together with its neighbourhood.
arXiv:2608.30636v1 Announce Type: new Abstract: Optimizing absorption, distribution, metabolism, and excretion (ADME) is an important part of small molecule drug discovery. Many machine learning mode...
arXiv:2606. 10249v1 Announce Type: new Abstract: We examine whether graph neural network (GNN) design rules generalize across benchmark families by studying aggregator selection (sum, mean, max) on 24 node-classification datasets spanning citation, heterophilic, LINKX Facebook-100, co-purchase, and co-authorship graphs.
arXiv:2603. 10395v2 Announce Type: replace Abstract: Graph generation is a fundamental task with broad applications, such as drug discovery.
GraphIFE addresses the class imbalance problem in graph-structured data by tackling a quality inconsistency issue in synthesized nodes. The framework uses graph invariant learning to strengthen embedding space representations and identify invariant features, leading to improved performance on minority classes. Experiments show that GraphIFE consistently outperforms various baselines across multiple datasets.
arXiv:2607. 07935v1 Announce Type: cross Abstract: We present path_boost, a Python package for interpretable supervised learning on graph-structured input data.
arXiv:2502. 17614v3 Announce Type: replace Abstract: The rapid growth of graph data creates significant scalability challenges as most graph algorithms scale quadratically with size.
The paper explores pre‑training methods for graph transformers applied to biochemistry. It finds that supervised pre‑training with computed property labels yields the best improvement on downstream tasks, and it emphasizes that limiting model capacity helps prevent overfitting.
arXiv:2607. 03097v1 Announce Type: new Abstract: Heterogeneous Graph Neural Networks (HGNNs) have exhibited remarkable efficacy in modeling complex systems with multiple types of nodes and relations, yet their training on large-scale heterogeneous graphs remains computationally prohibitive.