相关论文: Molecule Property Prediction and Classification wi…

Research into deep learning models for molecular property prediction has primarily focused on the development of better Graph Neural Network (GNN) architectures. Though new GNN variants continue to improve performance, their modifications…

Graph Neural Networks (GNNs) have excelled in predicting graph properties in various applications ranging from identifying trends in social networks to drug discovery and malware detection. With the abundance of new architectures and…

In many ways, graphs are the main modality of data we receive from nature. This is due to the fact that most of the patterns we see, both in natural and artificial systems, are elegantly representable using the language of graph structures.…

While machine learning on graphs has demonstrated promise in drug design and molecular property prediction, significant benchmarking challenges hinder its further progress and relevance. Current benchmarking practices often lack focus on…

Neural networks that process the parameters of other neural networks find applications in domains as diverse as classifying implicit neural representations, generating neural network weights, and predicting generalization errors. However,…

Self-supervised learning has shown its promising capability in graph representation learning in recent work. Most existing pre-training strategies usually choose the popular Graph neural networks (GNNs), which can be seen as a special form…

The success of deep learning has revolutionized many fields of research including areas of computer vision, text and speech processing. Enormous research efforts have led to numerous methods that are capable of efficiently analyzing data,…

Neural networks efficiently encode learned information within their parameters. Consequently, many tasks can be unified by treating neural networks themselves as input data. When doing so, recent studies demonstrated the importance of…

Deep learning has consistently defied state-of-the-art techniques in many fields over the last decade. However, we are just beginning to understand the capabilities of neural learning in symbolic domains. Deep learning architectures that…

Graph classification is a challenging problem owing to the difficulty in quantifying the similarity between graphs or representing graphs as vectors, though there have been a few methods using graph kernels or graph neural networks (GNNs).…

Matrix completion models are among the most common formulations of recommender systems. Recent works have showed a boost of performance of these techniques when introducing the pairwise relationships between users/items in the form of…

Designing accurate deep learning models for molecular property prediction plays an increasingly essential role in drug and material discovery. Recently, due to the scarcity of labeled molecules, self-supervised learning methods for learning…

In recent years, Graph Neural Networks (GNNs) have been utilized for various applications ranging from drug discovery to network design and social networks. In many applications, it is impossible to observe some properties of the graph…

Graph neural networks can be effectively applied to find solutions for many real-world problems across widely diverse fields. The success of graph neural networks is linked to the message-passing mechanism on the graph, however, the…

As they carry great potential for modeling complex interactions, graph neural network (GNN)-based methods have been widely used to predict quantum mechanical properties of molecules. Most of the existing methods treat molecules as molecular…

Graph neural networks (GNNs) are powerful graph-based deep-learning models that have gained significant attention and demonstrated remarkable performance in various domains, including natural language processing, drug discovery, and…

A fundamental computation for statistical inference and accurate decision-making is to compute the marginal probabilities or most probable states of task-relevant variables. Probabilistic graphical models can efficiently represent the…

This work presents the use of graph learning for the prediction of multi-step experimental outcomes for applications across experimental research, including material science, chemistry, and biology. The viability of geometric learning for…

Graph property prediction is drawing increasing attention in the recent years due to the fact that graphs are one of the most general data structures since they can contain an arbitrary number of nodes and connections between them, and it…

Molecular property prediction is essential in a variety of contemporary scientific fields, such as drug development and designing energy storage materials. Although there are many machine learning models available for this purpose, those…