相关论文: Pretraining Strategy for Neural Potentials

Graph Neural Networks (GNNs) have become the state-of-the-art method for many applications on graph structured data. GNNs are a model for graph representation learning, which aims at learning to generate low dimensional node embeddings that…

Graph neural networks (GNNs) are commonly used in semi-supervised settings. Previous research has primarily focused on finding appropriate graph filters (e.g. aggregation methods) to perform well on both homophilic and heterophilic graphs.…

In recent years, graph neural network (GNN) based approaches have emerged as a powerful technique to encode complex topological structure of crystal materials in an enriched representation space. These models are often supervised in nature…

State-of-the-art training algorithms for deep learning models are based on stochastic gradient descent (SGD). Recently, many variations have been explored: perturbing parameters for better accuracy (such as in Extragradient), limiting SGD…

Graph neural networks (GNNs) are powerful tools for developing scalable, decentralized artificial intelligence in large-scale networked systems, such as wireless networks, power grids, and transportation networks. Currently, GNNs in…

The pre-training on the graph neural network model can learn the general features of large-scale networks or networks of the same type by self-supervised methods, which allows the model to work even when node labels are missing. However,…

Probabilistic power flow (PPF) plays a critical role in power system analysis. However, the high computational burden makes it challenging for the practical implementation of PPF. This paper proposes a model-based deep learning approach to…

Graph Neural Networks (GNNs) are a framework for graph representation learning, where a model learns to generate low dimensional node embeddings that encapsulate structural and feature-related information. GNNs are usually trained in an…

Graphs neural networks (GNNs) learn node features by aggregating and combining neighbor information, which have achieved promising performance on many graph tasks. However, GNNs are mostly treated as black-boxes and lack human intelligible…

Graph neural networks (GNNs) have achieved remarkable success across a wide range of applications, such as recommendation, drug discovery, and question answering. Behind the success of GNNs lies the backpropagation (BP) algorithm, which is…

Pre-training powerful Graph Neural Networks (GNNs) with unlabeled graph data in a self-supervised manner has emerged as a prominent technique in recent years. However, inevitable objective gaps often exist between pre-training and…

Graph transformer networks (GTN) are a variant of graph convolutional networks (GCN) that are targeted to heterogeneous graphs in which nodes and edges have associated type information that can be exploited to improve inference accuracy.…

Recent research has demonstrated the efficacy of pre-training graph neural networks (GNNs) to capture the transferable graph semantics and enhance the performance of various downstream tasks. However, the semantic knowledge learned from…

Graph neural networks (GNNs) are designed to extract latent patterns from graph-structured data, making them particularly well suited for crystal representation learning. Here, we propose a GNN model tailored for estimating electronic…

The pretraining-finetuning paradigm has powered major advances in domains such as natural language processing and computer vision, with representative examples including masked language modeling and next-token prediction. In molecular…

Graph neural networks (GNNs) have achieved strong performance in various applications. In the real world, network data is usually formed in a streaming fashion. The distributions of patterns that refer to neighborhood information of nodes…

Mask R-CNN has recently achieved great success in the field of instance segmentation. However, weaknesses of the algorithm have been repeatedly pointed out as well, especially in the segmentation of long, sparse objects whose orientation is…

Graph Neural Networks (GNNs) are widely used today in recommendation systems, fraud detection, and node/link classification tasks. Real world GNNs continue to scale in size and require a large memory footprint for storing graphs and…

Neural networks are trained primarily based on their inputs and outputs, without regard for their internal mechanisms. These neglected mechanisms determine properties that are critical for safety, like (i) transparency; (ii) the absence of…

Deep Neural Networks (DNNs) are increasingly deployed in highly energy-constrained environments such as autonomous drones and wearable devices while at the same time must operate in real-time. Therefore, reducing the energy consumption has…