Graph Machine Learning
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Related Articles from SNS
Graph Machine Learning in the Era of Large Language Models (LLMs)
Announce Type: replace Abstract: Graphs play an important role in representing complex relationships in various domains like social networks, knowledge graphs, and molecular discovery. With the advent of deep learning, Graph Neural Networks (GNNs) have emerged as a cornerstone in Graph Machine Learning (Graph ML), facilitating the representation and processing of graphs. Recently, LLMs have demonstrated unprecedented capabilities in language tasks and are widely adopted in a variety of...
Graph Cascades: Contagion-Based Mesoscopic Rewiring for Structure-Aware Graph Machine Learning
arXiv:2606.05046v1 Announce Type: new Abstract: We introduce Graph Cascades, a mesoscopic rewiring strategy for Graph Neural Networks (GNNs) and Graph Transformers (GTs) that captures intermediate-scale graph structure beyond purely local edges or fully global attention. Using contagion-based diffusion processes, Graph Cascades constructs, in O(|V|+|E|) time, an auxiliary graph where node pairs supported by repeated multi-hop reinforcement are promoted to direct neighbors. We theoretically...
Introduction to Graph Neural Networks for Machine Learning Engineers
Announce Type: replace Abstract: Graph neural networks are deep neural networks designed for graphs with attributes attached to nodes or edges. The number of research papers in the literature concerning these models is growing rapidly due to their impressive performance on a broad range of tasks. This survey introduces graph neural networks through the encoder-decoder framework and provides examples of decoders for a range of graph analytic tasks.
Multi-level, multi-body atomic interaction graphs for machine learning-based prediction of protein-ligand binding energies
Accurate prediction of binding affinity is crucial for rational drug design and discovery. Traditional computational methods often rely on complex scoring functions that incorporate a multitude of physical and chemical descriptors, leading to high computational demands and sometimes limited generalizability. In this work, we propose a novel scoring function that models multi-level, multi-body atomic interactions using graph-based representations.
A Machine Learning-Based Framework for Discovering Huntington's Disease Stages: Integrating Graph Representation Learning and clustering to Uncover Progression Dynamics in Longitudinal Enroll-HD Dataset
arXiv:2606.06196v1 Announce Type: new Abstract: Huntington's disease (HD) is a progressive brain disorder that gradually affects movement, cognitive function, and behavior. Identifying the stage of the disease accurately and consistently is important for understanding its course, grouping patients, personalized care, and discovering treatment. Existing clinical staging frameworks rely primarily on predefined clinical measurement thresholds and clinical expert decisions, yet these discrete...
Maximising the Set-Piece Return: Optimising Football Corner Tactics with Graph Reinforcement Learning
arXiv:2606.06353v1 Announce Type: new Abstract: Machine learning is increasingly employed for the evaluation of football tactics. However, existing approaches focus on characterising historical actions or analyst-specified counterfactual scenarios. In this work, we seek to go beyond the imitation of historically observed patterns towards discovering new generalisable player configurations and strategies.
Accurate Machine Learning Interatomic Potentials for Polyacene Molecular Crystals: Application to Single Molecule Host-Guest Systems
arXiv:2504.11224v2 Announce Type: replace-cross Abstract: Emerging machine learning interatomic potentials (MLIPs) offer a promising solution for large-scale accurate material simulations, but stringent tests related to the description of vibrational dynamics in molecular crystals remain scarce. Here, we develop a general MLIP by leveraging the graph neural network-based MACE architecture and active-learning strategies to accurately capture vibrational dynamics across a range of...
Accurate Machine Learning Interatomic Potentials for Polyacene Molecular Crystals: Application to Single Molecule Host-Guest Systems
arXiv:2504.11224v3 Announce Type: replace-cross Abstract: Emerging machine learning interatomic potentials (MLIPs) offer a promising solution for large-scale accurate material simulations, but stringent tests related to the description of vibrational dynamics in molecular crystals remain scarce. Here, we develop a general MLIP by leveraging the graph neural network-based MACE architecture and active-learning strategies to accurately capture vibrational dynamics across a range of...
Rule Extraction in Machine Learning: Chat Incremental Pattern Constructor
arXiv:2208.00335v5 Announce Type: replace Abstract: Rule extraction is a central problem in interpretable machine learning because it seeks to convert opaque predictive behavior into human-readable symbolic structure. This paper presents Chat Incremental Pattern Constructor (ChatIPC), a lightweight incremental symbolic learning system that extracts ordered token-transition rules from text, enriches them with definition-based expansion, and constructs responses by similarity-guided candidate...
MLEvolve: A Self-Evolving Framework for Automated Machine Learning Algorithm Discovery
arXiv:2606.06473v1 Announce Type: new Abstract: Large language model (LLM) agents are increasingly applied to long-horizon tasks such as scientific discovery and machine learning engineering (MLE), where sustained self-evolution becomes a key capability. However, existing MLE agents suffer from inter-branch information isolation, memoryless search, and lack of hierarchical control, which together hinder long-horizon optimization. We present MLEvolve, an LLM-based self-evolving multi-agent...