Multi-modal multi-view graph learning models have achieved significant success in medical outcome prediction, combining various modalities to enhance the performance of various medical tasks. However, current architectures for multi-modal multi-view graph learning (M3GL) models heavily depend on manual design, demanding significant effort and expert experience. Meanwhile, significant advancements have been achieved in the field of graph neural architecture search (GNAS), contributing to the automated design of learning architectures based on graphs. However, GNAS faces challenges in automating multimodal multi-view graph learning (M3GL) models, as existing frameworks cannot handle M3GL architecture topology, and current search spaces do not consider M3GL models. To address the above challenges, we propose, for the first time, a multi-modal multi-view graph neural architecture search (M3GNAS) framework that automates the construction of the optimal M3GL models, enabling the integration of multi-modal features from different views. We also design an effective multi-modal multi-view learning (M3L) search space to develop inner-view and outer-view graph representation learning in the context of graph learning, obtaining a latent graph representation tailored to the specific requirements of downstream tasks. To examine the effectiveness of M3GNAS, it is evaluated on medical outcome prediction tasks. The experimental findings demonstrate our proposed framework’s superior performance compared to state-of-the-art models.

Drug-drug interaction (DDI) has attracted widespread attention because when incompatible drugs are taken together, DDI will lead to adverse effects on the body, such as drug poisoning or reduced drug efficacy. The adverse effects of DDI are closely determined by the molecular structures of the drugs involved. To represent drug data effectively, researchers usually treat the molecular structure of drugs as a molecule graph. Then, previous studies can use the handcrafted graph neural network (GNN) model to learn the molecular graph representations of drugs for DDI prediction. However, in the field of bioinformatics, manually designing GNN architectures for specific molecular structure datasets is time-consuming and depends on expert experience. To address this problem, we propose an automatic drug-drug interaction prediction method named AutoDDI that can efficiently and automatically design the GNN architecture for drug-drug interaction prediction without manual intervention. To this end, we first design an effective search space for drug-drug interaction prediction by revisiting various handcrafted GNN architectures. Then, to efficiently and automatically design the optimal GNN architecture for each drug dataset from the search space, a reinforcement learning search algorithm is adopted. The experiment results show that AutoDDI can achieve the best performance on two real-world datasets. Moreover, the visual interpretation results of the case study show that AutoDDI can effectively capture drug substructure for drug-drug interaction prediction.

MOTIVATION: Understanding drug-response differences in cancer treatments is one of the most challenging aspects of personalized medicine. Recently, graph neural networks (GNNs) have become state-of-the-art methods in many graph representation learning scenarios in bioinformatics. However, building an optimal handcrafted GNN model for a particular drug sensitivity dataset requires manual design and fine-tuning of the hyperparameters for the GNN model, which is time-consuming and requires expert knowledge. RESULTS: In this work, we propose AutoCDRP, a novel framework for automated cancer drug-response predictor using GNNs. Our approach leverages surrogate modeling to efficiently search for the most effective GNN architecture. AutoCDRP uses a surrogate model to predict the performance of GNN architectures sampled from a search space, allowing it to select the optimal architecture based on evaluation performance. Hence, AutoCDRP can efficiently identify the optimal GNN architecture by exploring the performance of all GNN architectures in the search space. Through comprehensive experiments on two benchmark datasets, we demonstrate that the GNN architecture generated by AutoCDRP surpasses state-of-the-art designs. Notably, the optimal GNN architecture identified by AutoCDRP consistently outperforms the best baseline architecture from the first epoch, providing further evidence of its effectiveness. AVAILABILITY AND IMPLEMENTATION: https://github.com/BeObm/AutoCDRP.

Recently, graph neural architecture search (GNAS) frameworks have been successfully used to automatically design the optimal neural architectures for many problems such as node classification and graph classification. In the existing GNAS frameworks, the designed graph neural network (GNN) architectures learn the representation of homogenous graphs with one type of relationship connecting two nodes. However, multi-view graphs, where each view represents a type of relationship among nodes, are ubiquitous in the real world. The traditional GNAS frameworks learn the graph representation without considering the interactions between nodes and multiple relationships, so they fail to solve multi-view graph-based problems, such as multi-view graphs modelling the biomedical entity and relation extraction tasks. In this paper, we propose MVGNAS, a multi-view graph neural network automatic modelling framework for biomedical entity and relation extraction, to resolve this challenge. In MVGNAS, we propose an automatic multi-view representation learning to learn low-dimensional representations of nodes that capture multiple relationships in a multi-view graph, representing the first research work in literature to solve the problem of multi-view graph representation learning architecture search for biomedical entity and relation extraction tasks. The experimental results demonstrate that MVGNAS can achieve the best performance in biomedical entity and relation extraction tasks against the state-of-the-art baseline methods.

It is significant to comprehend the relationship between metabolic pathway and molecular pathway for synthesizing new molecules, for instance optimizing drug metabolization. In bioinformatics fields, multi-label prediction of metabolic pathways is a typical manner to understand this relationship. Graph neural networks (GNNs) have become an effective method to extract molecular structure's features for multi-label prediction of metabolic pathways. Though GNNs can effectively capture structural features from molecular structure graphs, building a well-performed GNN model for a given molecular structure data set requires the manual design of the GNN architecture and fine-tuning of the hyperparameters, which are time-consuming and rely on expert experience. To address the above challenge, we design an end-to-end automatic molecular structure representation learning framework named AutoMSR that can design the optimal GNN model based on a given molecular structure data set without manual intervention. We propose a multi-seed age evolution (MSAE) search algorithm to identify the optimal GNN architecture from the GNN architecture subspace. For a given molecular structure data set, AutoMSR first uses MSAE to search the GNN architecture, and then it adopts a tree-structured parzen estimator to obtain the best hyperparameters in the hyperparameters subspace. Finally, AutoMSR automatically constructs the optimal GNN model based on the best GNN architecture and hyperparameters to extract the molecular structure features for multi-label metabolic pathway prediction. We test the performance of AutoMSR on the real data set KEGG. The experiment results show that AutoMSR outperforms baseline methods on different multi-label classification evaluation metrics.

Graph neural networks (GNNs) have received much attention as GNNs have recently been successfully applied on non-euclidean data. However, artificially designed graph neural networks often fail to get satisfactory model performance for a given graph data. Graph neural architecture search effectively constructs the GNNs that achieve the expected model performance with the rise of automatic machine learning. The challenge is efficiently and automatically getting the optimal GNN architecture in a vast search space. Existing search methods serially evaluate the GNN architectures, severely limiting system efficiency. To solve these problems, we develop an Auto matic G raph N eural A rchitecture S earch framework (Auto-GNAS) with parallel estimation to implement an automatic graph neural search process that requires almost no manual intervention. In Auto-GNAS, we design the search algorithm with multiple genetic searchers. Each searcher can simultaneously use evaluation feedback information, information entropy, and search results from other searchers based on sharing mechanism to improve the search efficiency. As far as we know, this is the first work using parallel computing to improve the system efficiency of graph neural architecture search. According to the experiment on the real datasets, Auto-GNAS obtain competitive model performance and better search efficiency than other search algorithms. Since the parallel estimation ability of Auto-GNAS is independent of search algorithms, we expand different search algorithms based on Auto-GNAS for scalability experiments. The results show that Auto-GNAS with varying search algorithms can achieve nearly linear acceleration with the increase of computing resources.

Understanding the relationship between molecular structure and metabolic pathway classes is significant for optimizing drug metabolization. In bioinformatics, graph neural networks (GNNs) can effectively capture structural and semantic features for molecular representation. Graph neural networks have become an essential method to encode molecular structures for multi-label prediction of metabolic pathways. However, building a GNN model for a given molecular structure dataset requires the manual design of GNN structure and fine-tuning of the hyperparameters for the GNN model, which is time-consuming and relies on expert experience. In this paper, we design an automatic end-to-end molecular structure representation learning framework named Auto-MSR that can design a GNN model for molecular structure encoding with little manual intervention. For a given compound molecule structure dataset, Auto-MSR first uses an efficient pa rallel GNN structure search algorithm to identify the optimal GNN structure from the GNN structure subspace. Then, it adopts a tree-structured parzen estimator approach to obtain the best hyperparameters of the GNN model in the hyperparameters subspace. We test AutoMSR on the dataset KEGG based on the multi-label metabolic pathway prediction task. The comparing results show that AutoMSR outperforms state-of-art manual graph neural networks on performance.

Graph neural architecture search has received a lot of attention as Graph Neural Networks (GNNs) has been successfully applied on the non-Euclidean data recently. However, exploring all possible GNNs architectures in the huge search space is too time-consuming or impossible for big graph data. In this paper, we propose a parallel graph architecture search (GraphPAS) framework for graph neural networks. In GraphPAS, we explore the search space in parallel by designing a sharing-based evolution learning, which can improve the search efficiency without losing the accuracy. Additionally, architecture information entropy is adopted dynamically for mutation selection probability, which can reduce space exploration. The experimental result shows that GraphPAS outperforms state-of-art models with efficiency and accuracy simultaneously.