相关论文: Enhancing Molecular Property Prediction with Auxil…

Graph neural networks (GNNs) learn the representation of graph-structured data, and their expressiveness can be further enhanced by inferring node relations for propagation. Attention-based GNNs infer neighbor importance to manipulate the…

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…

Graph neural networks (GNNs) have emerged as powerful tools for learning protein structures by capturing spatial relationships at the residue level. However, existing GNN-based methods often face challenges in learning multiscale…

Deep learning has revolutionized the computer vision and image classification domains. In this context Convolutional Neural Networks (CNNs) based architectures are the most widely applied models. In this article, we introduced two…

Prediction of protein-ligand (PL) binding affinity remains the key to drug discovery. Popular approaches in recent years involve graph neural networks (GNNs), which are used to learn the topology and geometry of PL complexes. However, GNNs…

Recently, Graph Neural Networks (GNNs) have proven their effectiveness for recommender systems. Existing studies have applied GNNs to capture collaborative relations in the data. However, in real-world scenarios, the relations in a…

Graph structure learning (GSL), which aims to learn the adjacency matrix for graph neural networks (GNNs), has shown great potential in boosting the performance of GNNs. Most existing GSL works apply a joint learning framework where the…

Graph Neural Networks (GNNs) are widely adopted in Web-related applications, serving as a core technique for learning from graph-structured data, such as text-attributed graphs. Yet in real-world scenarios, such graphs exhibit deficiencies…

Adapter-based tuning has recently arisen as an alternative to fine-tuning. It works by adding light-weight adapter modules to a pretrained language model (PrLM) and only updating the parameters of adapter modules when learning on a…

Molecular Machine Learning (ML) bears promise for efficient molecule property prediction and drug discovery. However, labeled molecule data can be expensive and time-consuming to acquire. Due to the limited labeled data, it is a great…

Injecting rule-based models like Random Forests into differentiable neural network frameworks remains an open challenge in machine learning. Recent advancements have demonstrated that pretrained models can generate efficient molecular…

Recently, graph neural networks (GNNs) have been shown powerful capacity at modeling structural data. However, when adapted to downstream tasks, it usually requires abundant task-specific labeled data, which can be extremely scarce in…

Adversarial training is a training scheme designed to counter adversarial attacks by augmenting the training dataset with adversarial examples. Surprisingly, several studies have observed that loss gradients from adversarially trained DNNs…

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…

The "pre-train, prompt-tuning'' paradigm has demonstrated impressive performance for tuning pre-trained heterogeneous graph neural networks (HGNNs) by mitigating the gap between pre-trained models and downstream tasks. However, most…

A novel gradient boosting framework is proposed where shallow neural networks are employed as ``weak learners''. General loss functions are considered under this unified framework with specific examples presented for classification,…

This paper presents a novel technique based on gradient boosting to train the final layers of a neural network (NN). Gradient boosting is an additive expansion algorithm in which a series of models are trained sequentially to approximate a…

Various Graph Neural Networks (GNNs) have been successful in analyzing data in non-Euclidean spaces, however, they have limitations such as oversmoothing, i.e., information becomes excessively averaged as the number of hidden layers…

Graph Neural Networks (GNNs) have enjoyed wide spread applications in graph-structured data. However, existing graph based applications commonly lack annotated data. GNNs are required to learn latent patterns from a limited amount of…

This paper presents a novel neural network training approach for faster convergence and better generalization abilities in deep reinforcement learning. Particularly, we focus on the enhancement of training and evaluation performance in…