Multilabel classification is an extension of conventional classification in which a single instance can be associated with multiple labels. Recent research has shown that, just like for conventional classification, instance-based learning algorithms relying on the nearest neighbor estimation principle can be used quite successfully in this context. However, since hitherto existing algorithms do not take correlations and interdependencies between labels into account, their potential has not yet been fully exploited. In this paper, we propose a new approach to multilabel classification, which is based on a framework that unifies instance-based learning and logistic regression, comprising both methods as special cases. This approach allows one to capture interdependencies between labels and, moreover, to combine model-based and similarity-based inference for multilabel classification. As will be shown by experimental studies, our approach is able to improve predictive accuracy in terms of several evaluation criteria for multilabel prediction.

Combining Instance-Based Learning and Logistic Regression for Multilabel Classification.

Exabytes of data are generated daily by humans, leading to the growing need for new efforts in dealing with the grand challenges for multi-label learning brought by big data. For example, extreme multi-label classification is an active and rapidly growing research area that deals with classification tasks with an extremely large number of classes or labels; utilizing massive data with limited supervision to build a multi-label classification model becomes valuable for practical applications, etc. Besides these, there are tremendous efforts on how to harvest the strong learning capability of deep learning to better capture the label dependencies in multi-label learning, which is the key for deep learning to address real-world classification tasks. However, it is noted that there has been a lack of systemic studies that focus explicitly on analyzing the emerging trends and new challenges of multi-label learning in the era of big data. It is imperative to call for a comprehensive survey to fulfill this mission and delineate future research directions and new applications.

pdf/the-emerging-trends-of-multi-label-learning-4lhu07wjqg.pdf

The Emerging Trends of Multi-Label Learning

Although deep learning has revolutionized remote sensing (RS) image scene classification, current deep learning-based approaches highly depend on the massive supervision of predetermined scene categories and have disappointingly poor performance on new categories that go beyond predetermined scene categories. In reality, the classification task often has to be extended along with the emergence of new applications that inevitably involve new categories of RS image scenes, so how to make the deep learning model own the inference ability to recognize the RS image scenes from unseen categories, which do not overlap the predetermined scene categories in the training stage, becomes incredibly important. By fully exploiting the RS domain characteristics, this paper constructs a new remote sensing knowledge graph (RSKG) from scratch to support the inference recognition of unseen RS image scenes. To improve the semantic representation ability of RS-oriented scene categories, this paper proposes to generate a Semantic Representation of scene categories by representation learning of RSKG (SR-RSKG). To pursue robust cross-modal matching between visual features and semantic representations, this paper proposes a novel deep alignment network (DAN) with a series of well-designed optimization constraints, which can simultaneously address zero-shot and generalized zero-shot RS image scene classification. Extensive experiments on one merged RS image scene dataset, which is the integration of multiple publicly open datasets, show that the recommended SR-RSKG obviously outperforms the traditional knowledge types (e.g., natural language processing models and manually annotated attribute vectors), and our proposed DAN shows better performance compared with the state-of-the-art methods under both the zero-shot and generalized zero-shot RS image scene classification settings. The constructed RSKG will be made publicly available along with this paper ( https://github.com/kdy2021/SR-RSKG ).

Robust deep alignment network with remote sensing knowledge graph for zero-shot and generalized zero-shot remote sensing image scene classification

Due to its wide applications, remote sensing (RS) image scene classification has attracted increasing research interest. When each category has a sufficient number of labeled samples, RS image scene classification can be well addressed by deep learning. However, in the RS big data era, it is extremely difficult or even impossible to annotate RS scene samples for all the categories in one time as the RS scene classification often needs to be extended along with the emergence of new applications that inevitably involve a new class of RS images. Hence, the RS big data era fairly requires a zero-shot RS scene classification (ZSRSSC) paradigm in which the classification model learned from training RS scene categories obeys the inference ability to recognize the RS image scenes from unseen categories, in common with the humans' evolutionary perception ability. Unfortunately, zero-shot classification is largely unexploited in the RS field. This article proposes a novel ZSRSSC method based on locality-preservation deep cross-modal embedding networks (LPDCMENs). The proposed LPDCMENs, which can fully assimilate the pairwise intramodal and intermodal supervision in an end-to-end manner, aim to alleviate the problem of class structure inconsistency between two hybrid spaces (i.e., the visual image space and the semantic space). To pursue a stable and generalization ability, which is highly desired for ZSRSSC, a set of explainable constraints is specially designed to optimize LPDCMENs. To fully verify the effectiveness of the proposed LPDCMENs, we collect a new large-scale RS scene data set, including the instance-level visual images and class-level semantic representations (RSSDIVCS), where the general and domain knowledge is exploited to construct the class-level semantic representations. Extensive experiments show that the proposed ZSRSSC method based on LPDCMENs can obviously outperform the state-of-the-art methods, and the domain knowledge further improves the performance of ZSRSSC compared with the general knowledge. The collected RSSDIVCS will be made publicly available along with this article.

Learning Deep Cross-Modal Embedding Networks for Zero-Shot Remote Sensing Image Scene Classification

Artificial intelligence (AI) has permeated various sectors, including the pharmaceutical industry and research, where it has been utilized to efficiently identify new chemical entities with desirable properties. The application of AI algorithms to drug discovery presents both remarkable opportunities and challenges. This review article focuses on the transformative role of AI in medicinal chemistry. We delve into the applications of machine learning and deep learning techniques in drug screening and design, discussing their potential to expedite the early drug discovery process. In particular, we provide a comprehensive overview of the use of AI algorithms in predicting protein structures, drug–target interactions, and molecular properties such as drug toxicity. While AI has accelerated the drug discovery process, data quality issues and technological constraints remain challenges. Nonetheless, new relationships and methods have been unveiled, demonstrating AI’s expanding potential in predicting and understanding drug interactions and properties. For its full potential to be realized, interdisciplinary collaboration is essential. This review underscores AI’s growing influence on the future trajectory of medicinal chemistry and stresses the importance of ongoing synergies between computational and domain experts.

Revolutionizing Medicinal Chemistry: The Application of Artificial Intelligence (AI) in Early Drug Discovery

Pesticide residues directly or indirectly threaten the health of humans and animals. We need a rapid and nondestructive method for the safety evaluation of fruits. In this study, the feasibility of visible/near-infrared (Vis/NIR) spectroscopy technology was explored for the discrimination of pesticide residue levels on the Hami melon surface. The one-dimensional convolutional neural network (1D-CNN) model was proposed for spectral data discrimination. We compared the effect of different convolutional architectures on the model performance, including single-depth, symmetric, and asymmetric multiscale convolution. The results showed that the 1D-CNN model could discriminate the presence or absence of pesticide residues with a high accuracy above 99.00%. The multiscale convolution could significantly improve the model accuracy while reducing the modeling time. In particular, the asymmetric convolution had a better comprehensive performance. For two-level discrimination, the accuracy of lambda-cyhalothrin and beta-cypermethrin was 93.68% and 95.79%, respectively. For three-level discrimination, the accuracy of lambda-cyhalothrin and beta-cypermethrin was 86.32% and 89.47%, respectively. For four-level discrimination, the accuracy of lambda-cyhalothrin and beta-cypermethrin was 87.37% and 93.68%, respectively, and the average modeling time was 3.5 s. This finding will encourage more relevant research to use multiscale 1D-CNN as a spectral analysis strategy for the detection of pesticide residues in fruits.

/pdf/discrimination-of-pesticide-residue-levels-on-the-hami-melon-up89qwxe.pdf

Discrimination of Pesticide Residue Levels on the Hami Melon Surface Using Multiscale Convolution

The problem of pyrethroid residues has become a topical issue, posing a potential food safety concern. Pyrethroid pesticides are widely used to prevent and combat pests in Hami melon cultivation. Due to its high sensitivity and accuracy, gas chromatography (GC) is used most frequently for detecting pyrethroid pesticide residues. However, GC has a high cost and complex operation. This study proposed a deep-learning approach based on the one-dimensional convolutional neural network (1D-CNN), named Deepspectra network, to detect pesticide residues on the Hami melon based on visible/near-infrared (380–1140 nm) spectroscopy. Three combinations of convolution kernels were compared in the single-scale Deepspectra network. The convolution group of “5 × 1” and “3 × 1” kernels obtained a better overall performance. The multiscale Deepspectra network was compared to three single-scale Deepspectra networks on the preprocessing spectral data and obtained better results. The coefficient of determination (R2) for lambda-cyhalothrin and beta-cypermethrin was 0.758 and 0.835, respectively. The residual predictive deviation (RPD) for lambda-cyhalothrin and beta-cypermethrin was 2.033 and 2.460, respectively. The Deepspectra networks were compared with two conventional regression models: partial least square regression (PLSR) and support vector regression (SVR). The results showed that the multiscale Deepspectra network outperformed the other models. It was found that the multiscale Deepspectra network could be a novel approach for the quantitative estimation of pyrethroid pesticide residues on the Hami melon. These findings can also provide an effective strategy for spectral analysis.

/pdf/multiscale-deepspectra-network-detection-of-pyrethroid-1zxdj364.pdf

Multiscale Deepspectra Network: Detection of Pyrethroid Pesticide Residues on the Hami Melon

During the process of drug discovery, exploring drug-protein interactions (DPIs) is a key step. With the rapid development of biological data, computer-aided methods are much faster than biological experiments. Deep learning methods have become popular and are mainly used to extract the characteristics of drugs and proteins for further DPIs prediction. Since the prediction of DPIs through machine learning cannot fully extract effective features, in our work, we propose a deep learning framework that uses variational autoencoders and attention mechanisms; it utilizes convolutional neural networks (CNNs) to obtain local features and attention mechanisms to obtain important information about drugs and proteins, which is very important for predicting DPIs. Compared with some machine learning methods on the C.elegans and human datasets, our approach provides a better effect. On the BindingDB dataset, its accuracy (ACC) and area under the curve (AUC) reach 0.862 and 0.913, respectively. To verify the robustness of the model, multiclass classification tasks are performed on Davis and KIBA datasets, and the ACC values reach 0.850 and 0.841, respectively, thus further demonstrating the effectiveness of the model.

Drug-protein interaction prediction via variational autoencoders and attention mechanisms

During the past decade, both multi-label learning and zero-shot learning have attracted huge research attention, and significant progress has been made. Multi-label learning algorithms aim to predict multiple labels given one instance, while most existing zero-shot learning approaches target at predicting a single testing label for each unseen class via transferring knowledge from auxiliary seen classes to target unseen classes. However, relatively less effort has been made on predicting multiple labels in the zero-shot setting, which is nevertheless a quite challenging task. In this work, we investigate and formalize a flexible framework consisting of two components, i.e., visual-semantic embedding and zero-shot multi-label prediction. First, we present a deep regression model to project the visual features into the semantic space, which explicitly exploits the correlations in the intermediate semantic layer of word vectors and makes label prediction possible. Then, we formulate the label prediction problem as a pairwise one and employ Ranking SVM to seek the unique multi-label correlations in the embedding space. Furthermore, we provide a transductive multi-label zero-shot prediction approach that exploits the testing data manifold structure. We demonstrate the effectiveness of the proposed approach on three popular multi-label datasets with state-of-the-art performance obtained on both conventional and generalized ZSL settings.

Deep Ranking for Image Zero-Shot Multi-Label Classification

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Discrimination of Pesticide Residue Levels on the Hami Melon Surface Using Multiscale Convolution

Multiscale Deepspectra Network: Detection of Pyrethroid Pesticide Residues on the Hami Melon

Drug-protein interaction prediction via variational autoencoders and attention mechanisms

Deep Ranking for Image Zero-Shot Multi-Label Classification