Quantification via gaussian latent space representations.

The design of a new therapeutic agent is a time-consuming and expensive process. The rise of machine intelligence provides a grand opportunity of expeditiously discovering novel drug candidates through smart search in the vast molecular structural space. In this paper, we propose a new approach called adversarial deep evolutionary learning (ADEL) to search for novel molecules in the latent space of an adversarial generative model and keep improving the latent representation space. In ADEL, a custom-made adversarial autoencoder (AAE) model is developed and trained under a deep evolutionary learning (DEL) process. This involves an initial training of the AAE model, followed by an integration of multi-objective evolutionary optimization in the continuous latent representation space of the AAE rather than the discrete structural space of molecules. By using the AAE, an arbitrary distribution can be provided to the training of AAE such that the latent representation space is set to that distribution. This allows for a starting latent space from which new samples can be produced. Throughout the process of learning, new samples of high-quality are generated after each iteration of training and then added back into the full dataset. Therefore, allowing for a more comprehensive procedure of understanding the data structure. This combination of evolving data and continuous learning not only enables improvement in the generative model, but the data as well. By comparing ADEL to the previous work in DEL, we see that ADEL can obtain better property distributions.

Training deep learning models requires having the right data for the problem and understanding both your data and the models’ performance on that data. Training deep learning models is difficult when data are limited, so in this paper, we seek to answer the following question: how can we train a deep learning model to increase its performance on a targeted area with limited data? We do this by applying rotation data augmentations to a simulated synthetic aperture radar (SAR) image dataset. We use the Uniform Manifold Approximation and Projection (UMAP) dimensionality reduction technique to understand the effects of augmentations on the data in latent space. Using this latent space representation, we can understand the data and choose specific training samples aimed at boosting model performance in targeted under-performing regions without the need to increase training set sizes. Results show that using latent space to choose training data significantly improves model performance in some cases; however, there are other cases where no improvements are made. We show that linking patterns in latent space is a possible predictor of model performance, but results require some experimentation and domain knowledge to determine the best options.

Generative models rely on the idea that data can be represented in terms of latent variables which are uncorrelated by definition. Lack of correlation among the latent variable support is important because it suggests that the latent-space manifold is simpler to understand and manipulate than the real-space representation. Many types of generative model are used in deep learning, e.g., variational autoencoders (VAEs) and generative adversarial networks (GANs). Based on the idea that the latent space behaves like a vector space Radford et al. (2015), we ask whether we can expand the latent space representation of our data elements in terms of an orthonormal basis set. Here we propose a method to build a set of linearly independent vectors in the latent space of a trained GAN, which we call quasi-eigenvectors. These quasi-eigenvectors have two key properties: i) They span the latent space, ii) A set of these quasi-eigenvectors map to each of the labeled features one-to-one. We show that in the case of the MNIST image data set, while the number of dimensions in latent space is large by design, 98% of the data in real space map to a sub-domain of latent space of dimensionality equal to the number of labels. We then show how the quasi-eigenvectors can be used for Latent Spectral Decomposition (LSD). We apply LSD to denoise MNIST images. Finally, using the quasi-eigenvectors, we construct rotation matrices in latent space which map to feature transformations in real space. Overall, from quasi-eigenvectors we gain insight regarding the latent space topology.

Online users are typically active on multiple social media networks (SMNs), which constitute a multiplex social network. With improvements in cybersecurity awareness, users increasingly choose different usernames and provide different profiles on different SMNs. Thus, it is becoming increasingly challenging to determine whether given accounts on different SMNs belong to the same user; this can be expressed as an interlayer link prediction problem in a multiplex network. To address the challenge of predicting interlayer links, feature or structure information is leveraged. Existing methods that use network embedding techniques to address this problem focus on learning a mapping function to unify all nodes into a common latent representation space for prediction; positional relationships between unmatched nodes and their common matched neighbors (CMNs) are not utilized. Furthermore, the layers are often modeled as unweighted graphs, ignoring the strengths of the relationships between nodes. To address these limitations, we propose a framework based on multiple types of consistency between embedding vectors (MulCEVs). In MulCEV, the traditional embedding-based method is applied to obtain the degree of consistency between the vectors representing the unmatched nodes, and a proposed distance consistency index based on the positions of nodes in each latent space provides additional clues for prediction. By associating these two types of consistency, the effective information in the latent spaces is fully utilized. In addition, MulCEV models the layers as weighted graphs to obtain representation. In this way, the higher the strength of the relationship between nodes, the more similar their embedding vectors in the latent representation space will be. The results of our experiments on several real-world and synthetic datasets demonstrate that the proposed MulCEV framework markedly outperforms current embedding-based methods, especially when the number of training iterations is small.

In recent years, Recommender System (RS) research work has covered a wide variety of Artificial Intelligence techniques, ranging from traditional Matrix Factorization (MF) to complex Deep Neural Networks (DNN). Traditional Collaborative Filtering (CF) recommendation methods such as MF, have limited learning capabilities as it only considers the linear combination between user and item vectors. For learning non-linear relationships, methods like Neural Collaborative Filtering (NCF) incorporate DNN into CF methods. Though, CF methods still suffer from cold start and data sparsity. This paper proposes an improved hybrid-based RS, namely Neural Matrix Factorization++ (NeuMF++), for effectively learning user and item features to improve recommendation accuracy and alleviate cold start and data sparsity. NeuMF++ is proposed by incorporating effective latent representation into NeuMF via Stacked Denoising Autoencoders (SDAE). NeuMF++ can also be seen as the fusion of GMF++ and MLP++. NeuMF is an NCF framework which associates with GMF (Generalized Matrix Factorization) and MLP (Multilayer Perceptrons). NeuMF achieves state-of-the-art results due to the integration of GMF linearity and MLP non-linearity. Concurrently, incorporating latent representations has shown tremendous improvement in GMF and MLP, which result in GMF++ and MLP++. Latent representation obtained through the SDAEs' latent space allows NeuMF++ to effectively learn user and item features, significantly enhancing its learning capability. However, sharing feature extractions among GMF++ and MLP++ in NeuMF++ might hinder its performance. Hence, allowing GMF++ and MLP++ to learn separate features provides more flexibility and greatly improves its performance. Experiments performed on a real-world dataset have demonstrated that NeuMF++ achieves an outstanding result of a test root-mean-square error of 0.8681. In future work, we can extend NeuMF++ by introducing other auxiliary information like text or images. Different neural network building blocks can also be integrated into NeuMF++ to form a more robust recommendation model.

Multi-view intact space clustering

Several regularization methods have recently been introduced which force the latent activations of an autoencoder or deep neural network to conform to either a Gaussian or hyperspherical distribution, or to minimize the implicit rank of the distribution in latent space. In the present work, we introduce a simple and novel regularizing loss function which simulates a pairwise repulsive force between items and an attractive force of each item toward the origin. We show that minimizing this loss function in isolation achieves a hyperspherical distribution, and demonstrate its effectiveness as a regularizer for an image auto-encoder. Moreover, a reduction in the regularization parameter leads to a modest increase in the eccentricity of the distribution in latent space. This enhances image generation, and allows the eigenvectors of the covariance matrix to be extracted as deep principal components, which can be used for data analysis, image generation, visualization and downstream classification.

In many image-related tasks, learning expressive and discriminative representations of images is essential, and deep learning has been studied for automating the learning of such representations. Some user-centric tasks, such as image recommendations, call for effective representations of not only images but also preferences and intents of users over images. Such representations are termed hybrid and addressed via a deep learning approach in this paper. We design a dual-net deep network, in which the two sub-networks map input images and preferences of users into a same latent semantic space, and then the distances between images and users in the latent space are calculated to make decisions. We further propose a comparative deep learning (CDL) method to train the deep network, using a pair of images compared against one user to learn the pattern of their relative distances. The CDL embraces much more training data than naive deep learning, and thus achieves superior performance than the latter, with no cost of increasing network complexity. Experimental results with real-world data sets for image recommendations have shown the proposed dual-net network and CDL greatly outperform other state-of-the-art image recommendation solutions.

Physics‐aware deep learning (PADL) has gained popularity for use in spatiotemporal dynamics simulations, such as those in computational modeling of energetic materials (EM). We show that the challenge PADL methods face while learning complex field evolution problems can be simplified and accelerated by decoupling it into two tasks: learning complex geometric features in evolving fields and modeling dynamics over these features in a lower‐dimensional feature space. We build upon our previous work on physics‐aware recurrent convolutional neural networks (PARC). PARC embeds knowledge of underlying physics into its neural network architecture for more robust and accurate prediction of evolving physical fields. PARC was shown to effectively learn complex nonlinear features such as the formation of hotspots and coupled shock fronts in various initiation scenarios of EMs, as a function of microstructures, serving effectively as a microstructure‐aware burn model. Here, we further accelerate PARC and reduce its computational cost by projecting the original dynamics onto a lower‐dimensional invariant manifold, or “latent space.” The projected latent representation encodes the complex geometry of evolving fields (e.g., temperature and pressure) in a set of data‐driven features. The reduced dimension of this latent space allows us to learn the dynamics during the initiation of EM with a lighter and more efficient model. We observe a significant decrease in training and inference time while maintaining results comparable to PARC at inference. This work takes steps towards enabling rapid prediction of EM thermomechanics at larger scales and characterization of EM structure–property–performance linkages at a full application scale.

Quantitative and flexible 3D shape dataset augmentation via latent space embedding and deformation learning

Deep learning (also known as deep structured learning, hierarchical learning, or deep machine learning) is a branch of machine learning based on a set of algorithms that attempt to model high-level abstractions in data by using a deep graph with multiple processing layers, composed of multiple linear and nonlinear transformations. Deep learning has been characterized as a class of machine learning algorithms with the following characteristics [257]: • They use a cascade of many layers of nonlinear processing units for feature extraction and transformation. Each successive layer uses the output from the previous layer as input. The algorithms may be supervised or unsupervised and applications include pattern analysis (unsupervised) and classification (supervised). • They are based on the (unsupervised) learning of multiple levels of features or representations of the data. Higher-level features are derived from lower-level features to form a hierarchical representation. • They are part of the broader machine learning field of learning representations of data. • They learn multiple levels of representations that correspond to different levels of abstraction; the levels form a hierarchy of concepts. These definitions have in common: multiple layers of nonlinear processing units and the supervised or unsupervised learning of feature representations in each layer, with the layers forming a hierarchy from low-level to high-level features. Various deep learning architectures such as deep neural networks, convolutional deep neural networks, deep belief networks (DBN), and recurrent neural networks have been applied to fields like computer vision, automatic speech recognition, natural language processing, audio recognition, and bioinformatics where they have been shown to produce state-of-the-art results on various tasks. In this chapter we start in Section 7.1 with an introduction, giving a brief history of this field, the relevant literature, and its applications. Then we study some basic concepts of deep learning such as convolutional neural networks, recurrent neural networks, backpropagation algorithm, restricted Boltzmann machines, and deep learning networks in Section 7.2. Then we illustrate three examples for Apache Spark implementation for mobile big data (MBD), user moving pattern extraction, and combination with nonparametric Bayesian learning, respectively, in Sections 7.3 through 7.5. Finally, we have summary in Section 7.6.

Magnetic Resonance Imaging (MRI) is one of the most commonly used modalities in medical imaging, and one of the main limitations is its slow scanning and reconstruction speed. Recently, deep learning used for compressed sensing (CS) methods have been proposed to accelerate the acquisition by undersampling in the K-space and reconstruct images with neural networks. However, there are still some challenges remained: First, directly training networks based on L1/L2 distance to the target fully sampled images may lead to fuzzy reconstruction images because L1/L2 loss only enforces the overall image or patch similarity, but does not consider the local details such as anatomical sharpness. Second, Generative Adversarial Networks (GAN) can partially solve this problem. The undersampling image gets the latent space through the encoder, and the image is reconstructed by the decoder based on GAN loss, but it may generate unrealistic details by lacking of constraints in K-space domain. Third, most of the networks after training are fixed and have limited adaptation capability in the inference time, and the patient-specific information cannot be effectively used. To resolve these challenges, we proposed a new compressed sensing GAN reconstruction method, and there are two main contributions: (1) We proposed a encoder-decoder structure, which guided GAN optimization strategy data-consistency in latent space to improve the reconstruction quality such as preserving more local details and improving the anatomical sharpness while constraining GAN to follow the data distribution in the K-space to prevent the unrealistic details. (2) An online update strategy is used to find the best representation in the latent space for the underlying patient, and the reconstruct result can be further improved by incorporating the patient-specific information. Extensive experimental results show the effectiveness of our method. KeywordsMRI reconstructionData-consistencyLatent spaceOnline update

Unsupervised learning aims to discovery latent representation embedded in the observation, which is useful for data visualization, dimensionality reduction, and density modeling. Autoencoders have been successfully used to learn the latent variations in data, especially with the recent reintroduction by deep learning. For some specific tasks, there are supervised information or labels that can be used to further guide the unsupervised autoencoder model for finding latent representation. The Non-Parametrically Guided Autoencoder (NPGA) has been proved to be an effective model. It tries to utilize Gaussian Process Regression (GPR) to model the unknown mapping from unknown latent representation to extra supervised information. However for the discrete label information in classification tasks, using GPR could be unwise and inefficient. In this paper, we propose the Non-Parametrically Guided Autoencoder with Laplace Approximation (NPGA-LA) to effectively handle discrete labels. The idea of NPGA-LA is to make use of Gaussian Process Classification (GPC) rather than GPR to model the transformation between the latent space and the discrete label space. The experimental results verify the excellent performance of the newly developed method.

Here we propose the reweighted autoencoded variational Bayes for enhanced sampling (RAVE) method, a new iterative scheme that uses the deep learning framework of variational autoencoders to enhance sampling in molecular simulations. RAVE involves iterations between molecular simulations and deep learning in order to produce an increasingly accurate probability distribution along a low-dimensional latent space that captures the key features of the molecular simulation trajectory. Using the Kullback-Leibler divergence between this latent space distribution and the distribution of various trial reaction coordinates sampled from the molecular simulation, RAVE determines an optimum, yet nonetheless physically interpretable, reaction coordinate and optimum probability distribution. Both then directly serve as the biasing protocol for a new biased simulation, which is once again fed into the deep learning module with appropriate weights accounting for the bias, the procedure continuing until estimates of desirable thermodynamic observables are converged. Unlike recent methods using deep learning for enhanced sampling purposes, RAVE stands out in that (a) it naturally produces a physically interpretable reaction coordinate, (b) is independent of existing enhanced sampling protocols to enhance the fluctuations along the latent space identified via deep learning, and (c) it provides the ability to easily filter out spurious solutions learned by the deep learning procedure. The usefulness and reliability of RAVE is demonstrated by applying it to model potentials of increasing complexity, including computation of the binding free energy profile for a hydrophobic ligand-substrate system in explicit water with dissociation time of more than 3 min, in computer time at least twenty times less than that needed for umbrella sampling or metadynamics.

Purpose In order to analyze the text complexity of Chinese and foreign academic English writings, the artificial neural network (ANN) under deep learning (DL) is applied to the study of text complexity. Firstly, the research status and existing problems of text complexity are introduced based on DL. Secondly, based on Back Propagation Neural Network (BPNN) algorithm, analyzation is made on the text complexity of Chinese and foreign academic English writings. And the research establishes a BPNN syntactic complexity evaluation system. Thirdly, MATLAB2013b is used for simulation analysis of the model. The proposed model algorithm BPANN is compared with other classical algorithms, and the weight value of each index and the model training effect are further analyzed by statistical methods. Finally, L2 Syntactic Complexity Analyzer (L2SCA) is used to calculate the syntactic complexity of the two libraries, and Mann–Whitney U test is used to compare the syntactic complexity of Chinese English learners and native English speakers. The experimental results show that compared with the shallow neural network, the deep neural network algorithm has more hidden layers and richer features, and better performance of feature extraction. BPNN algorithm shows excellent performance in the training process, and the actual output value is very close to the expected value. Meantime, the error of sample test is analyzed, and it is found that the evaluation error of BPNN algorithm is less than 1.8%, of high accuracy. However, there are significant differences in grammatical complexity among students with different English writing proficiency. Some measurement methods cannot effectively reflect the types and characteristics of written language, or may have a negative relationship with writing quality. In addition, the research also finds that the measurement of syntactic complexity is more sensitive to the language ability of writing. Therefore, BPNN algorithm can effectively analyze the text complexity of academic English writing. The results of the research provide reference for improving the evaluation system of text complexity of academic paper writing. Design/methodology/approach In order to analyze the text complexity of Chinese and foreign academic English writings, the artificial neural network (ANN) under deep learning (DL) is applied to the study of text complexity. Firstly, the research status and existing problems of text complexity are introduced based on DL. Secondly, based on Back Propagation Neural Network (BPNN) algorithm, analyzation is made on the text complexity of Chinese and foreign academic English writings. And the research establishes a BPNN syntactic complexity evaluation system. Thirdly, MATLAB2013b is used for simulation analysis of the model. The proposed model algorithm BPANN is compared with other classical algorithms, and the weight value of each index and the model training effect are further analyzed by statistical methods. Finally, L2 Syntactic Complexity Analyzer (L2SCA) is used to calculate the syntactic complexity of the two libraries, and Mann–Whitney U test is used to compare the syntactic complexity of Chinese English learners and native English speakers. The experimental results show that compared with the shallow neural network, the deep neural network algorithm has more hidden layers and richer features, and better performance of feature extraction. BPNN algorithm shows excellent performance in the training process, and the actual output value is very close to the expected value. Meantime, the error of sample test is analyzed, and it is found that the evaluation error of BPNN algorithm is less than 1.8%, of high accuracy. However, there are significant differences in grammatical complexity among students with different English writing proficiency. Some measurement methods cannot effectively reflect the types and characteristics of written language, or may have a negative relationship with writing quality. In addition, the research also finds that the measurement of syntactic complexity is more sensitive to the language ability of writing. Therefore, BPNN algorithm can effectively analyze the text complexity of academic English writing. The results of the research provide reference for improving the evaluation system of text complexity of academic paper writing. Findings In order to analyze the text complexity of Chinese and foreign academic English writings, the artificial neural network (ANN) under deep learning (DL) is applied to the study of text complexity. Firstly, the research status and existing problems of text complexity are introduced based on DL. Secondly, based on Back Propagation Neural Network (BPNN) algorithm, analyzation is made on the text complexity of Chinese and foreign academic English writings. And the research establishes a BPNN syntactic complexity evaluation system. Thirdly, MATLAB2013b is used for simulation analysis of the model. The proposed model algorithm BPANN is compared with other classical algorithms, and the weight value of each index and the model training effect are further analyzed by statistical methods. Finally, L2 Syntactic Complexity Analyzer (L2SCA) is used to calculate the syntactic complexity of the two libraries, and Mann–Whitney U test is used to compare the syntactic complexity of Chinese English learners and native English speakers. The experimental results show that compared with the shallow neural network, the deep neural network algorithm has more hidden layers and richer features, and better performance of feature extraction. BPNN algorithm shows excellent performance in the training process, and the actual output value is very close to the expected value. Meantime, the error of sample test is analyzed, and it is found that the evaluation error of BPNN algorithm is less than 1.8%, of high accuracy. However, there are significant differences in grammatical complexity among students with different English writing proficiency. Some measurement methods cannot effectively reflect the types and characteristics of written language, or may have a negative relationship with writing quality. In addition, the research also finds that the measurement of syntactic complexity is more sensitive to the language ability of writing. Therefore, BPNN algorithm can effectively analyze the text complexity of academic English writing. The results of the research provide reference for improving the evaluation system of text complexity of academic paper writing. Originality/value In order to analyze the text complexity of Chinese and foreign academic English writings, the artificial neural network (ANN) under deep learning (DL) is applied to the study of text complexity. Firstly, the research status and existing problems of text complexity are introduced based on DL. Secondly, based on Back Propagation Neural Network (BPNN) algorithm, analyzation is made on the text complexity of Chinese and foreign academic English writings. And the research establishes a BPNN syntactic complexity evaluation system. Thirdly, MATLAB2013b is used for simulation analysis of the model. The proposed model algorithm BPANN is compared with other classical algorithms, and the weight value of each index and the model training effect are further analyzed by statistical methods. Finally, L2 Syntactic Complexity Analyzer (L2SCA) is used to calculate the syntactic complexity of the two libraries, and Mann–Whitney U test is used to compare the syntactic complexity of Chinese English learners and native English speakers. The experimental results show that compared with the shallow neural network, the deep neural network algorithm has more hidden layers and richer features, and better performance of feature extraction. BPNN algorithm shows excellent performance in the training process, and the actual output value is very close to the expected value. Meantime, the error of sample test is analyzed, and it is found that the evaluation error of BPNN algorithm is less than 1.8%, of high accuracy. However, there are significant differences in grammatical complexity among students with different English writing proficiency. Some measurement methods cannot effectively reflect the types and characteristics of written language, or may have a negative relationship with writing quality. In addition, the research also finds that the measurement of syntactic complexity is more sensitive to the language ability of writing. Therefore, BPNN algorithm can effectively analyze the text complexity of academic English writing. The results of the research provide reference for improving the evaluation system of text complexity of academic paper writing.