相关论文: Recent Developments in GNNs for Drug Discovery

Recent years have seen the vast potential of Graph Neural Networks (GNN) in many fields where data is structured as graphs (e.g., chemistry, recommender systems). In particular, GNNs are becoming increasingly popular in the field of…

Many physical systems can be best understood as sets of discrete data with associated relationships. Where previously these sets of data have been formulated as series or image data to match the available machine learning architectures,…

Particle physics is a branch of science aiming at discovering the fundamental laws of matter and forces. Graph neural networks are trainable functions which operate on graphs---sets of elements and their pairwise relations---and are a…

Heterogeneous molecular entities and their interactions, commonly depicted as a network, are crucial for advancing our systems-level understanding of biology. With recent advancements in high-throughput data generation and a significant…

Building and analysing knowledge graphs (KGs) to aid drug discovery is a topical area of research. A salient feature of KGs is their ability to combine many heterogeneous data sources in a format that facilitates discovering connections.…

In this survey, we dive into Tabular Data Learning (TDL) using Graph Neural Networks (GNNs), a domain where deep learning-based approaches have increasingly shown superior performance in both classification and regression tasks compared to…

Graph Neural Networks (GNNs) achieve an impressive performance on structured graphs by recursively updating the representation vector of each node based on its neighbors, during which parameterized transformation matrices should be learned…

One of the most interesting, difficult, and potentially useful topics in computational biology is the inference of gene regulatory networks (GRNs) from expression data. Although researchers have been working on this topic for more than a…

Graph neural networks (GNNs) are deep learning architectures for machine learning problems on graphs. It has recently been shown that the expressiveness of GNNs can be characterised precisely by the combinatorial Weisfeiler-Leman algorithms…

Leveraging domain knowledge including fingerprints and functional groups in molecular representation learning is crucial for chemical property prediction and drug discovery. When modeling the relation between graph structure and molecular…

Graph Neural Networks (GNNs) have established themselves as the state-of-the-art models for many machine learning applications such as the analysis of social networks, protein interactions and molecules. Several among these datasets contain…

In recent years, with the rapid enhancement of computing power, deep learning methods have been widely applied in wireless networks and achieved impressive performance. To effectively exploit the information of graph-structured data as well…

Graph Neural Networks (GNNs) extend the success of neural networks to graph-structured data by accounting for their intrinsic geometry. While extensive research has been done on developing GNN models with superior performance according to a…

Predicting molecular properties is essential for drug discovery, and computational methods can greatly enhance this process. Molecular graphs have become a focus for representation learning, with Graph Neural Networks (GNNs) widely used.…

Intelligent Transportation System (ITS) is crucial for improving traffic congestion, reducing accidents, optimizing urban planning, and more. However, the complexity of traffic networks has rendered traditional machine learning and…

Biomarker discovery from high-throughput transcriptomic data is crucial for advancing precision medicine. However, existing methods often neglect gene-gene regulatory relationships and lack stability across datasets, leading to conflation…

Dynamic networks are used in a wide range of fields, including social network analysis, recommender systems, and epidemiology. Representing complex networks as structures changing over time allow network models to leverage not only…

Drug development is an expensive and time-consuming process where thousands of chemical compounds are being tested in order to find those possessing drug-like properties while being safe and effective. One of key parts of the early drug…

Graph mining is an important area in data mining and machine learning that involves extracting valuable information from graph-structured data. In recent years, significant progress has been made in this field through the development of…

Rapid advancements in machine learning (ML) are transforming materials science by significantly speeding up material property calculations. However, the proliferation of ML approaches has made it challenging for scientists to keep up with…