相关论文: What Ails Generative Structure-based Drug Design: …

Recent advancements in structure-based drug design (SBDD) have significantly enhanced the efficiency and precision of drug discovery by generating molecules tailored to bind specific protein pockets. Despite these technological strides,…

Structure-based drug design (SBDD) aims to generate 3D ligand molecules that bind to specific protein targets. Existing 3D deep generative models including diffusion models have shown great promise for SBDD. However, it is complex to…

Adoption of recently developed methods from machine learning has given rise to creation of drug-discovery knowledge graphs (KG) that utilize the interconnected nature of the domain. Graph-based modelling of the data, combined with KG…

We perform the first adversarial robustness study into Graph Neural Networks (GNNs) that are provably more powerful than traditional Message Passing Neural Networks (MPNNs). In particular, we use adversarial robustness as a tool to uncover…

Graphical models capture relations between entities in a wide range of applications including social networks, biology, and natural language processing, among others. Graph neural networks (GNN) are neural models that operate over graphs,…

Recent advancements in deep learning-based modeling of molecules promise to accelerate in silico drug discovery. A plethora of generative models is available, building molecules either atom-by-atom and bond-by-bond or fragment-by-fragment.…

Graphs are fundamental data structures which concisely capture the relational structure in many important real-world domains, such as knowledge graphs, physical and social interactions, language, and chemistry. Here we introduce a powerful…

Recently, subgraphs-enhanced Graph Neural Networks (SGNNs) have been introduced to enhance the expressive power of Graph Neural Networks (GNNs), which was proved to be not higher than the 1-dimensional Weisfeiler-Leman isomorphism test. The…

Recently, subgraph GNNs have emerged as an important direction for developing expressive graph neural networks (GNNs). While numerous architectures have been proposed, so far there is still a limited understanding of how various design…

A wide variety of generative models for graphs have been proposed. They are used in drug discovery, road networks, neural architecture search, and program synthesis. Generating graphs has theoretical challenges, such as isomorphic…

Graph Neural Networks (GNNs) have emerged as a structurally natural approach for molecular toxicity prediction, operating directly on atomic connectivity without the information loss inherent to fixed-length fingerprints. However, the…

Many works show that node-level predictions of Graph Neural Networks (GNNs) are unrobust to small, often termed adversarial, changes to the graph structure. However, because manual inspection of a graph is difficult, it is unclear if the…

Diffusion models have emerged as a leading framework in generative modeling, poised to transform the traditionally slow and costly process of drug discovery. This review provides a systematic comparison of their application in designing two…

How to obtain informative representations of molecules is a crucial prerequisite in AI-driven drug design and discovery. Recent researches abstract molecules as graphs and employ Graph Neural Networks (GNNs) for molecular representation…

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…

Recently, the Weisfeiler-Lehman (WL) graph isomorphism test was used to measure the expressiveness of graph neural networks (GNNs), showing that the neighborhood aggregation GNNs were at most as powerful as 1-WL test in distinguishing graph…

Graph Neural Networks (GNNs) leverage the graph structure to transmit information between nodes, typically through the message-passing mechanism. While these models have found a wide variety of applications, they are known to suffer from…

Graph neural networks (GNN) have recently emerged as a vehicle for applying deep network architectures to graph and relational data. However, given the increasing size of industrial datasets, in many practical situations the message passing…

Recent studies on Graph Neural Networks(GNNs) provide both empirical and theoretical evidence supporting their effectiveness in capturing structural patterns on both homophilic and certain heterophilic graphs. Notably, most real-world…

A wide range of models have been proposed for Graph Generative Models, necessitating effective methods to evaluate their quality. So far, most techniques use either traditional metrics based on subgraph counting, or the representations of…