相关论文: GemNet-OC: Developing Graph Neural Networks for La…

Graphs are a powerful data structure for representing relational data and are widely used to describe complex real-world systems. Probabilistic Graphical Models (PGMs) and Graph Neural Networks (GNNs) can both leverage graph-structured…

Developing computational tools for integrative analysis across multiple types of omics data has been of immense importance in cancer molecular biology and precision medicine research. While recent advancements have yielded integrative…

Graph Neural Networks (GNNs) have exploded onto the machine learning scene in recent years owing to their capability to model and learn from graph-structured data. Such an ability has strong implications in a wide variety of fields whose…

Graph Neural Network (GNN) has demonstrated extraordinary performance in classifying graph properties. However, due to the selection bias of training and testing data (e.g., training on small graphs and testing on large graphs, or training…

Highly overparametrized neural networks can display curiously strong generalization performance - a phenomenon that has recently garnered a wealth of theoretical and empirical research in order to better understand it. In contrast to most…

To accurately study chemical reactions in the condensed phase or within enzymes, both a quantum-mechanical description and sufficient configurational sampling is required to reach converged estimates. Here, quantum mechanics/molecular…

In the technical report, we provide our solution for OGB-LSC 2022 Graph Regression Task. The target of this task is to predict the quantum chemical property, HOMO-LUMO gap for a given molecule on PCQM4Mv2 dataset. In the competition, we…

Pre-training on graph neural networks (GNNs) aims to learn transferable knowledge for downstream tasks with unlabeled data, and it has recently become an active research area. The success of graph pre-training models is often attributed to…

Computer-aided molecular design (CAMD) studies quantitative structure-property relationships and discovers desired molecules using optimization algorithms. With the emergence of machine learning models, CAMD score functions may be replaced…

Graph Neural Networks (GNNs) have emerged as powerful representation learning tools for capturing complex dependencies within diverse graph-structured data. Despite their success in a wide range of graph mining tasks, GNNs have raised…

Graph neural networks (GNNs), as topology/structure-aware models within deep learning, have emerged as powerful tools for AI-aided drug discovery (AIDD). By directly operating on molecular graphs, GNNs offer an intuitive and expressive…

Recently, Graph Neural Networks (GNNs) have greatly advanced the task of graph classification. Typically, we first build a unified GNN model with graphs in a given training set and then use this unified model to predict labels of all the…

Graph neural networks have become very popular for machine learning on molecules due to the expressive power of their learnt representations. However, molecular machine learning is a classically low-data regime and it isn't clear that graph…

Compact convolutional neural networks (CNNs) have witnessed exceptional improvements in performance in recent years. However, they still fail to provide the same predictive power as CNNs with a large number of parameters. The diverse and…

Detecting and quantifying products of cellular metabolism using Mass Spectrometry (MS) has already shown great promise in many biological and biomedical applications. The biggest challenge in metabolomics is annotation, where measured…

Recently, graph-based models designed for downstream tasks have significantly advanced research on graph neural networks (GNNs). GNN baselines based on neural message-passing mechanisms such as GCN and GAT perform worse as the network…

In this paper we propose cross-modal convolutional neural networks (X-CNNs), a novel biologically inspired type of CNN architectures, treating gradient descent-specialised CNNs as individual units of processing in a larger-scale network…

Graph Neural Network (GNN) is an emerging technique for graph-based learning tasks such as node classification. In this work, we reveal the vulnerability of GNN to the imbalance of node labels. Traditional solutions for imbalanced…

An effective person re-identification (re-ID) model should learn feature representations that are both discriminative, for distinguishing similar-looking people, and generalisable, for deployment across datasets without any adaptation. In…

Although many real-world applications, such as disease prediction, and fault detection suffer from class imbalance, most existing graph-based classification methods ignore the skewness of the distribution of classes; therefore, tend to be…