Derivative-free optimization adversarial attacks for graph convolutional networks.
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ABSTRACT:
SUBMITTER: Yang R
PROVIDER: S-EPMC8409335 | biostudies-literature |
REPOSITORIES: biostudies-literature
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Project description:MotivationIn single-cell transcriptomics applications, effective identification of cell types in multicellular organisms and in-depth study of the relationships between genes has become one of the main goals of bioinformatics research. However, data heterogeneity and random noise pose significant difficulties for scRNA-seq data analysis.ResultsWe have proposed an adversarial dense graph convolutional network architecture for single-cell classification. Specifically, to enhance the representation of higher-order features and the organic combination between features, dense connectivity mechanism and attention-based feature aggregation are introduced for feature learning in convolutional neural networks. To preserve the features of the original data, we use a feature reconstruction module to assist the goal of single-cell classification. In addition, HNNVAT uses virtual adversarial training to improve the generalization and robustness. Experimental results show that our model outperforms the existing classical methods in terms of classification accuracy on benchmark datasets.Availability and implementationThe source code of HNNVAT is available at https://github.com/DisscLab/HNNVAT.Supplementary informationSupplementary data are available at Bioinformatics online.
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Project description:Missing data is a common problem in longitudinal studies due to subject dropouts and failed scans. We present a graph-based convolutional neural network to predict missing diffusion MRI data. In particular, we consider the relationships between sampling points in the spatial domain and the diffusion wave-vector domain to construct a graph. We then use a graph convolutional network to learn the non-linear mapping from available data to missing data. Our method harnesses a multi-scale residual architecture with adversarial learning for prediction with greater accuracy and perceptual quality. Experimental results show that our method is accurate and robust in the longitudinal prediction of infant brain diffusion MRI data.
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Project description:Generative Artificial Intelligence can be an important asset in the drug discovery process to meet the demand for novel medicines. This work outlines the optimization and fine-tuning steps of MedGAN, a deep learning model based on Wasserstein Generative Adversarial Networks and Graph Convolutional Networks, developed to generate new quinoline-scaffold molecules from complex molecular graphs, including hyperparameter adjustments and evaluations of drug-likeness attributes such as pharmacokinetics, toxicity, and synthetic accessibility. The best model was capable of generating 25% valid molecules, 62% fully connected, from which 92% were quinolines, 93% were novel, and 95% unique, preserving chirality, atom charge, and favorable drug-like properties while generating 4831 novel quinolines. These results provide valuable insights into how activation functions, optimizers, learning rates, neuron units, molecule size and constitution, and scaffold structure affect the performance of generative models and their potential to create new molecular structures, enhancing deep learning applications in computational drug design.
| S-EPMC10786821 | biostudies-literature
Project description:BackgroundDeep neural networks (DNNs) are widely investigated in medical image classification to achieve automated support for clinical diagnosis. It is necessary to evaluate the robustness of medical DNN tasks against adversarial attacks, as high-stake decision-making will be made based on the diagnosis. Several previous studies have considered simple adversarial attacks. However, the vulnerability of DNNs to more realistic and higher risk attacks, such as universal adversarial perturbation (UAP), which is a single perturbation that can induce DNN failure in most classification tasks has not been evaluated yet.MethodsWe focus on three representative DNN-based medical image classification tasks (i.e., skin cancer, referable diabetic retinopathy, and pneumonia classifications) and investigate their vulnerability to the seven model architectures of UAPs.ResultsWe demonstrate that DNNs are vulnerable to both nontargeted UAPs, which cause a task failure resulting in an input being assigned an incorrect class, and to targeted UAPs, which cause the DNN to classify an input into a specific class. The almost imperceptible UAPs achieved?>?80% success rates for nontargeted and targeted attacks. The vulnerability to UAPs depended very little on the model architecture. Moreover, we discovered that adversarial retraining, which is known to be an effective method for adversarial defenses, increased DNNs' robustness against UAPs in only very few cases.ConclusionUnlike previous assumptions, the results indicate that DNN-based clinical diagnosis is easier to deceive because of adversarial attacks. Adversaries can cause failed diagnoses at lower costs (e.g., without consideration of data distribution); moreover, they can affect the diagnosis. The effects of adversarial defenses may not be limited. Our findings emphasize that more careful consideration is required in developing DNNs for medical imaging and their practical applications.
| S-EPMC7792111 | biostudies-literature
Project description:BackgroundRecent efforts in the field of nutritional science have allowed the discovery of disease-beating molecules within foods based on the commonality of bioactive food molecules to FDA-approved drugs. The pioneering work in this field used an unsupervised network propagation algorithm to learn the systemic-wide effect on the human interactome of 1962 FDA-approved drugs and a supervised algorithm to predict anticancer therapeutics using the learned representations. Then, a set of bioactive molecules within foods was fed into the model, which predicted molecules with cancer-beating potential.The employed methodology consisted of disjoint unsupervised feature generation and classification tasks, which can result in sub-optimal learned drug representations with respect to the classification task. Additionally, due to the disjoint nature of the tasks, the employed approach proved cumbersome to optimize, requiring testing of thousands of hyperparameter combinations and significant computational resources.To overcome the technical limitations highlighted above, we represent each drug as a graph (human interactome) with its targets as binary node features on the graph and formulate the problem as a graph classification task. To solve this task, inspired by the success of graph neural networks in graph classification problems, we use an end-to-end graph neural network model operating directly on the graphs, which learns drug representations to optimize model performance in the prediction of anticancer therapeutics.ResultsThe proposed model outperforms the baseline approach in the anticancer therapeutic prediction task, achieving an F1 score of 67.99%±2.52% and an AUPR of 73.91%±3.49%. It is also shown that the model is able to capture knowledge of biological pathways to predict anticancer molecules based on the molecules' effects on cancer-related pathways.ConclusionsWe introduce an end-to-end graph convolutional model to predict cancer-beating molecules within food. The introduced model outperforms the existing baseline approach, and shows interpretability, paving the way to the future of a personalized nutritional science approach allowing the development of nutrition strategies for cancer prevention and/or therapeutics.
| S-EPMC8182908 | biostudies-literature
Project description:MotivationDrug repositioning is an effective strategy to identify new indications for existing drugs, providing the quickest possible transition from bench to bedside. With the rapid development of deep learning, graph convolutional networks (GCNs) have been widely adopted for drug repositioning tasks. However, prior GCNs based methods exist limitations in deeply integrating node features and topological structures, which may hinder the capability of GCNs.ResultsIn this study, we propose an adaptive GCNs approach, termed AdaDR, for drug repositioning by deeply integrating node features and topological structures. Distinct from conventional graph convolution networks, AdaDR models interactive information between them with adaptive graph convolution operation, which enhances the expression of model. Concretely, AdaDR simultaneously extracts embeddings from node features and topological structures and then uses the attention mechanism to learn adaptive importance weights of the embeddings. Experimental results show that AdaDR achieves better performance than multiple baselines for drug repositioning. Moreover, in the case study, exploratory analyses are offered for finding novel drug-disease associations.Availability and implementationThe soure code of AdaDR is available at: https://github.com/xinliangSun/AdaDR.
| S-EPMC10761094 | biostudies-literature
Project description:BackgroundAnalyzing single-cell RNA sequencing (scRNAseq) data plays an important role in understanding the intrinsic and extrinsic cellular processes in biological and biomedical research. One significant effort in this area is the identification of cell types. With the availability of a huge amount of single cell sequencing data and discovering more and more cell types, classifying cells into known cell types has become a priority nowadays. Several methods have been introduced to classify cells utilizing gene expression data. However, incorporating biological gene interaction networks has been proved valuable in cell classification procedures.ResultsIn this study, we propose a multimodal end-to-end deep learning model, named sigGCN, for cell classification that combines a graph convolutional network (GCN) and a neural network to exploit gene interaction networks. We used standard classification metrics to evaluate the performance of the proposed method on the within-dataset classification and the cross-dataset classification. We compared the performance of the proposed method with those of the existing cell classification tools and traditional machine learning classification methods.ConclusionsResults indicate that the proposed method outperforms other commonly used methods in terms of classification accuracy and F1 scores. This study shows that the integration of prior knowledge about gene interactions with gene expressions using GCN methodologies can extract effective features improving the performance of cell classification.
| S-EPMC8268184 | biostudies-literature
Project description:The reason for the existence of adversarial samples is still barely understood. Here, we explore the transferability of learned features to Out-of-Distribution (OoD) classes. We do this by assessing neural networks' capability to encode the existing features, revealing an intriguing connection with adversarial attacks and defences. The principal idea is that, "if an algorithm learns rich features, such features should represent Out-of-Distribution classes as a combination of previously learned In-Distribution (ID) classes". This is because OoD classes usually share several regular features with ID classes, given that the features learned are general enough. We further introduce two metrics to assess the transferred features representing OoD classes. One is based on inter-cluster validation techniques, while the other captures the influence of a class over learned features. Experiments suggest that several adversarial defences decrease the attack accuracy of some attacks and improve the transferability-of-features as measured by our metrics. Experiments also reveal a relationship between the proposed metrics and adversarial attacks (a high Pearson correlation coefficient and low p-value). Further, statistical tests suggest that several adversarial defences, in general, significantly improve transferability. Our tests suggests that models having a higher transferability-of-features have generally higher robustness against adversarial attacks. Thus, the experiments suggest that the objectives of adversarial machine learning might be much closer to domain transfer learning, as previously thought.
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Project description:Accurate earthquake location and magnitude estimation play critical roles in seismology. Recent deep learning frameworks have produced encouraging results on various seismological tasks (e.g., earthquake detection, phase picking, seismic classification, and earthquake early warning). Many existing machine learning earthquake location methods utilize waveform information from a single station. However, multiple stations contain more complete information for earthquake source characterization. Inspired by recent successes in applying graph neural networks (GNNs) in graph-structured data, we develop a Spatiotemporal Graph Neural Network (STGNN) for estimating earthquake locations and magnitudes. Our graph neural network leverages geographical and waveform information from multiple stations to construct graphs automatically and dynamically by adaptive message passing based on graphs' edges. Using a recent graph neural network and a fully convolutional neural network as baselines, we apply STGNN to earthquakes recorded by the Southern California Seismic Network from 2000 to 2019 and earthquakes collected in Oklahoma from 2014 to 2015. STGNN yields more accurate earthquake locations than those obtained by the baseline models and performs comparably in terms of depth and magnitude prediction, though the ability to predict depth and magnitude remains weak for all tested models. Our work demonstrates the potential of using GNNs and multiple stations for better automatic estimation of earthquake epicenters.
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Project description:Graph convolutional networks (GCNs) have shown promising results in processing graph data by extracting structure-aware features. This gave rise to extensive work in geometric deep learning, focusing on designing network architectures that ensure neuron activations conform to regularity patterns within the input graph. However, in most cases the graph structure is only accounted for by considering the similarity of activations between adjacent nodes, which limits the capabilities of such methods to discriminate between nodes in a graph. Here, we propose to augment conventional GCNs with geometric scattering transforms and residual convolutions. The former enables band-pass filtering of graph signals, thus alleviating the so-called oversmoothing often encountered in GCNs, while the latter is introduced to clear the resulting features of high-frequency noise. We establish the advantages of the presented Scattering GCN with both theoretical results establishing the complementary benefits of scattering and GCN features, as well as experimental results showing the benefits of our method compared to leading graph neural networks for semi-supervised node classification, including the recently proposed GAT network that typically alleviates oversmoothing using graph attention mechanisms.
| S-EPMC10277640 | biostudies-literature