相关论文: Which Hyperparameters to Optimise? An Investigatio…

Deep learning is an important method for molecular design and exhibits considerable ability to predict molecular properties, including physicochemical, bioactive, and ADME/T (absorption, distribution, metabolism, excretion, and toxicity)…

Hyperparameter optimization (HPO) is critical for enhancing the performance of machine learning models, yet it often involves a computationally intensive search across a large parameter space. Traditional approaches such as Grid Search and…

We explore a "best-of-both" approach to modelling molecular properties by combining learned molecular descriptors from a graph neural network (GNN) with general-purpose descriptors and a mixed ensemble of machine learning (ML) models. We…

Hyperparameter optimization (HPO) is a necessary step to ensure the best possible performance of Machine Learning (ML) algorithms. Several methods have been developed to perform HPO; most of these are focused on optimizing one performance…

Molecular interactions often involve high-order relationships that cannot be fully captured by traditional graph-based models limited to pairwise connections. Hypergraphs naturally extend graphs by enabling multi-way interactions, making…

Graph Neural Networks (GNNs) exploit signals from node features and the input graph topology to improve node classification task performance. However, these models tend to perform poorly on heterophilic graphs, where connected nodes have…

While convolutional neural nets (CNNs) have achieved remarkable performance for a wide range of inverse imaging applications, the filter coefficients are computed in a purely data-driven manner and are not explainable. Inspired by an…

Hypergraphs are a powerful abstraction for representing higher-order interactions between entities of interest. To exploit these relationships in making downstream predictions, a variety of hypergraph neural network architectures have…

Advancements in neural machinery have led to a wide range of algorithmic solutions for molecular property prediction. Two classes of models in particular have yielded promising results: neural networks applied to computed molecular…

Graph Neural Networks (GNNs) have emerged as the de facto standard for modeling graph data, with attention mechanisms and transformers significantly enhancing their performance on graph-based tasks. Despite these advancements, the…

Graph machine learning has been extensively studied in both academic and industry. However, as the literature on graph learning booms with a vast number of emerging methods and techniques, it becomes increasingly difficult to manually…

How can we enhance the node features acquired from Pretrained Models (PMs) to better suit downstream graph learning tasks? Graph Neural Networks (GNNs) have become the state-of-the-art approach for many high-impact, real-world graph…

Recent years have witnessed fast developments of graph neural networks (GNNs) that have benefited myriad graph analytic tasks and applications. Most GNNs rely on the homophily assumption that nodes belonging to the same class are more…

Recent advances in molecular representation learning have produced highly effective encodings of molecules for numerous cheminformatics and bioinformatics tasks. However, extracting general chemical insight while balancing predictive…

Graph Convolutional Networks (GCNs) are powerful for processing graph-structured data and have achieved state-of-the-art performance in several tasks such as node classification, link prediction, and graph classification. However, it is…

Graph Neural Networks (GNNs) are the first choice for learning algorithms on graph data. GNNs promise to integrate (i) node features as well as (ii) edge information in an end-to-end learning algorithm. How does this promise work out…

In recent years, there has been notable interest in investigating combinatorial optimization (CO) problems by neural-based framework. An emerging strategy to tackle these challenging problems involves the adoption of graph neural networks…

Graph neural networks (GNNs) have been regarded as the basic model to facilitate deep learning (DL) to revolutionize resource allocation in wireless networks. GNN-based models are shown to be able to learn the structural information about…

Supervised machine learning algorithms, such as graph neural networks (GNN), have successfully predicted material properties. However, the superior performance of GNN usually relies on end-to-end learning on large material datasets, which…

In many important graph data processing applications the acquired information includes both node features and observations of the graph topology. Graph neural networks (GNNs) are designed to exploit both sources of evidence but they do not…