相关论文: Benchmarking Graphormer on Large-Scale Molecular M…

Graph Transformers (GTs) have emerged as a powerful paradigm for graph representation learning due to their ability to model diverse node interactions. However, existing GTs often rely on intricate architectural designs tailored to specific…

Graph neural networks (GNNs) have gained significant interest for applications such as citation network analysis and drug discovery due to their ability to apply machine learning techniques on graph-structured data. GNNs typically employ a…

In the field of chemistry, the objective is to create novel molecules with desired properties, facilitating accurate property predictions for applications such as material design and drug screening. However, existing graph deep learning…

Quantum Graph Neural Networks (QGNNs) offer a promising approach to combining quantum computing with graph-structured data processing. While classical Graph Neural Networks (GNNs) are scalable and robust, existing QGNNs often lack…

Graph Neural Networks (GNNs) have shown great potential in the field of graph representation learning. Standard GNNs define a local message-passing mechanism which propagates information over the whole graph domain by stacking multiple…

Recent advances in deep learning have accelerated its use in various applications, such as cellular image analysis and molecular discovery. In molecular discovery, a generative adversarial network (GAN), which comprises a discriminator to…

Graph structured data is ubiquitous in daily life and scientific areas and has attracted increasing attention. Graph Neural Networks (GNNs) have been proved to be effective in modeling graph structured data and many variants of GNN…

This work presents a comprehensive evaluation of neural network graph compilers across heterogeneous hardware platforms, addressing the critical gap between theoretical optimization techniques and practical deployment scenarios. We…

Molecular activity prediction is critical in drug design. Machine learning techniques such as kernel methods and random forests have been successful for this task. These models require fixed-size feature vectors as input while the molecules…

Graph Neural Networks (GNNs) have demonstrated effectiveness in collaborative filtering tasks due to their ability to extract powerful structural features. However, combining the graph features extracted from user-item interactions and…

Despite the success of Transformer models in vision and language tasks, they often learn knowledge from enormous data implicitly and cannot utilize structured input data directly. On the other hand, structured learning approaches such as…

Recently, Graph Neural Networks (GNNs) have become state-of-the-art algorithms for analyzing non-euclidean graph data. However, to realize efficient GNN training is challenging, especially on large graphs. The reasons are many-folded: 1)…

Despite their widespread success in various domains, Transformer networks have yet to perform well across datasets in the domain of 3D atomistic graphs such as molecules even when 3D-related inductive biases like translational invariance…

We present GraphTensor, a comprehensive open-source framework that supports efficient parallel neural network processing on large graphs. GraphTensor offers a set of easy-to-use programming primitives that appreciate both graph and neural…

Transformers have attained outstanding performance across various modalities, owing to their simple but powerful scaled-dot-product (SDP) attention mechanisms. Researchers have attempted to migrate Transformers to graph learning, but most…

Graph Neural Networks (GNNs) have emerged as powerful tools for learning over graph-structured data, yet recent studies have shown that their performance gains are beginning to plateau. In many cases, well-established models such as GCN and…

Graph neural networks (GNNs) are a class of deep models that operate on data with arbitrary topology represented as graphs. We introduce an efficient memory layer for GNNs that can jointly learn node representations and coarsen the graph.…

We propose a combination of a variational autoencoder and a transformer based model which fully utilises graph convolutional and graph pooling layers to operate directly on graphs. The transformer model implements a novel node encoding…

Graph neural networks (GNNs) have shown remarkable performance on diverse graph mining tasks. Although different GNNs can be unified as the same message passing framework, they learn complementary knowledge from the same graph. Knowledge…

Graph Transformer has demonstrated impressive capabilities in the field of graph representation learning. However, existing approaches face two critical challenges: (1) most models suffer from exponentially increasing computational…