Learning the shape of neurons: Representation learning, generative modeling and hierarchical clustering

We consider multi-solution optimization and generative models for the generation of diverse artifacts and the discovery of novel solutions. In cases where the domain's factors of variation are unknown or too complex to encode manually, generative models can provide a learned latent space to approximate these factors. When used as a search space, however, the range and diversity of possible outputs are limited to the expressivity and generative capabilities of the learned model. We compare the output diversity of a quality diversity evolutionary search performed in two different search spaces: 1) a predefined parameterized space and 2) the latent space of a variational autoencoder model. We find that the search on an explicit parametric encoding creates more diverse artifact sets than searching the latent space. A learned model is better at interpolating between known data points than at extrapolating or expanding towards unseen examples. We recommend using a generative model's latent space primarily to measure similarity between artifacts rather than for search and generation. Whenever a parametric encoding is obtainable, it should be preferred over a learned representation as it produces a higher diversity of solutions.

Generation of photo-realistic images, semantic editing and representation learning are only a few of many applications of high-resolution generative models. Recent progress in GANs have established them as an excellent choice for such tasks. However, since they do not provide an inference model, downstream tasks such as classification cannot be easily applied on real images using the GAN latent space. Despite numerous efforts to train an inference model or design an iterative method to invert a pre-trained generator, previous methods are dataset (e.g. human face images) and architecture (e.g. StyleGAN) specific. These methods are nontrivial to extend to novel datasets or architectures. We propose a general framework that is agnostic to architecture and datasets. Our key insight is that, by training the inference and the generative model together, we allow them to adapt to each other and to converge to a better quality model. Our InvGAN, short for Invertible GAN, successfully embeds real images in the latent space of a high quality generative model. This allows us to perform image inpainting, merging, interpolation and online data augmentation. We demonstrate this with extensive qualitative and quantitative experiments.

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.

Latent Embedded Graphs for Image and Shape Interpolation

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.

Pedestrian trajectory prediction in urban environments has emerged as a critical research area with extensive applications across various domains. Accurate prediction of pedestrian trajectories is essential for the safe navigation of autonomous vehicles and robots in pedestrian-populated environments. Effective prediction models must capture both the spatial interactions among pedestrians and the temporal dependencies governing their movements. Existing research primarily focuses on forecasting a single trajectory per pedestrian, limiting its applicability in real-world scenarios characterised by diverse and unpredictable pedestrian behaviours. To address these challenges, this paper introduces the Graph Convolutional Network, Spatial–Temporal Attention, and Generative Model (GSTGM) for pedestrian trajectory prediction. GSTGM employs a spatiotemporal graph convolutional network to effectively capture complex interactions between pedestrians and their environment. Additionally, it integrates a spatial–temporal attention mechanism to prioritise relevant information during the prediction process. By incorporating a time-dependent prior within the latent space and utilising a computationally efficient generative model, GSTGM facilitates the generation of diverse and realistic future trajectories. The effectiveness of GSTGM is validated through experiments on real-world scenario datasets. Compared to the state-of-the-art models on benchmark datasets such as ETH/UCY, GSTGM demonstrates superior performance in accurately predicting multiple potential trajectories for individual pedestrians. This superiority is measured using metrics such as Final Displacement Error (FDE) and Average Displacement Error (ADE). Moreover, GSTGM achieves these results with significantly faster processing speeds.

Deep generative models are promising in detecting novel cyber-physical attacks, mitigating the vulnerability of Cyber-physical systems (CPSs) without relying on labeled information. Nonetheless, these generative models face challenges in identifying attack behaviors that closely resemble normal data, or deviate from the normal data distribution but are in close proximity to the manifold of the normal cluster in latent space. To tackle this problem, this article proposes a novel unsupervised dual variational generative adversarial model named MST-DVGAN, to perform anomaly detection in multivariate time series data for CPS security. The central concept is to enhance the model's discriminative capability by widening the distinction between reconstructed abnormal samples and their normal counterparts. Specifically, we propose an augmented module by imposing contrastive constraints on the reconstruction process to obtain a more compact embedding. Then, by exploiting the distribution property and modeling the normal patterns of multivariate time series, a variational autoencoder is introduced to force the generative adversarial network (GAN) to generate diverse samples. Furthermore, two augmented loss functions are designed to extract essential characteristics in a self-supervised manner through mutual guidance between the augmented samples and original samples. Finally, a specific feature center loss is introduced for the generator network to enhance its stability. Empirical experiments are conducted on three public datasets, namely SWAT, WADI and NSL_KDD. Comparing with the state-of-the-art methods, the evaluation results show that the proposed MTS-DVGAN is more stable and can achieve consistent performance improvement.

Fine-grained change detection in sensor data is very challenging for artificial intelligence though it is critically important in practice. It is the process of identifying differences in the state of an object or phenomenon where the differences are class-specific and are difficult to generalise. As a result, many recent technologies that leverage big data and deep learning struggle with this task. This review focuses on the state-of-the-art methods, applications, and challenges of representation learning for fine-grained change detection. Our research focuses on methods of harnessing the latent metric space of representation learning techniques as an interim output for hybrid human-machine intelligence. We review methods for transforming and projecting embedding space such that significant changes can be communicated more effectively and a more comprehensive interpretation of underlying relationships in sensor data is facilitated. We conduct this research in our work towards developing a method for aligning the axes of latent embedding space with meaningful real-world metrics so that the reasoning behind the detection of change in relation to past observations may be revealed and adjusted. This is an important topic in many fields concerned with producing more meaningful and explainable outputs from deep learning and also for providing means for knowledge injection and model calibration in order to maintain user confidence.

Bottleneck problems are an important class of optimization problems that have recently gained increasing attention in the domain of machine learning and information theory. They are widely used in generative models, fair machine learning algorithms, design of privacy-assuring mechanisms, and appear as information-theoretic performance bounds in various multi-user communication problems. In this work, we propose a general family of optimization problems, termed as <italic xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">complexity-leakage-utility bottleneck (CLUB)</i> model, which (i) provides a unified theoretical framework that generalizes most of the state-of-the-art literature for the information-theoretic privacy models, (ii) establishes a new interpretation of the popular generative and discriminative models, (iii) constructs new insights for the generative compression models, and (iv) can be used to obtain fair generative models. We first formulate the CLUB model as a complexity-constrained privacy-utility optimization problem. We then connect it with the closely related bottleneck problems, namely information bottleneck (IB), privacy funnel (PF), deterministic IB (DIB), conditional entropy bottleneck (CEB), and conditional PF (CPF). We show that the CLUB model generalizes all these problems as well as most other information-theoretic privacy models. Then, we construct the deep variational CLUB (DVCLUB) models by employing neural networks to parameterize variational approximations of the associated information quantities. Building upon these information quantities, we present unified objectives of the <italic xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">supervised</i> and <italic xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">unsupervised</i> DVCLUB models. Leveraging the DVCLUB model in an unsupervised setup, we then connect it with state-of-the-art generative models, such as variational auto-encoders (VAEs), generative adversarial networks (GANs), as well as the Wasserstein GAN (WGAN), Wasserstein auto-encoder (WAE), and adversarial auto-encoder (AAE) models through the optimal transport (OT) problem. We then show that the DVCLUB model can also be used in fair representation learning problems, where the goal is to mitigate the undesired bias during the training phase of a machine learning model. We conduct extensive quantitative experiments on colored-MNIST and CelebA datasets.

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.

Auto-Encoder (AE) based neural generative frameworks model the joint-distribution between the data and the latent space using an Encoder-Decoder pair, with regularization imposed in terms of a prior over the latent space. Despite their advantages, such as stability in training, efficient inference, the performance of AE based models has not reached the superior standards of the other generative models such as Generative Adversarial Networks (GANs). Motivated by this, we examine the effect of the latent prior on the generation quality of deterministic AE models in this paper. Specifically, we consider the class of Generative AE models with deterministic Encoder-Decoder pair (such as Wasserstein Auto-Encoder (WAE), Adversarial Auto-Encoder (AAE)), and show that having a fixed prior distribution, \textit{a priori}, oblivious to the dimensionality of the `true' latent space, will lead to the infeasibility of the optimization problem considered. As a remedy to the issue mentioned above, we introduce an additional state space in the form of flexibly learnable latent priors, in the optimization objective of WAE/AAE. Additionally, we employ a latent-space interpolation based smoothing scheme to address the non-smoothness that may arise from highly flexible priors. We show the efficacy of our proposed models, called FlexAE and FlexAE-SR, through several experiments on multiple datasets, and demonstrate that FlexAE-SR is the new state-of-the-art for the AE based generative models in terms of generation quality as measured by several metrics such as Fr\'echet Inception Distance, Precision/Recall score. Code for our paper is available at: \url{https://github.com/dair-iitd/FlexAE}

Representation learning models map data instances into a low-dimensional vector space, thus facilitating the deployment of subsequent models such as classification and clustering models, or the implementation of downstream applications such as recommendation and anomaly detection. However, the outcome of representation learning is difficult to be directly understood by users, since each dimension of the latent space may not have any specific meaning. Understanding representation learning could be beneficial to many applications. For example, in recommender systems, knowing why a user instance is mapped to a certain position in the latent space may unveil the user's interests and profile. In this paper, we propose an interpretation framework to understand and describe how representation vectors distribute in the latent space. Specifically, we design a coding scheme to transform representation instances into spatial codes to indicate their locations in the latent space. Following that, a multimodal autoencoder is built for generating the description of a representation instance given its spatial codes. The coding scheme enables indication of position with different granularity. The incorporation of autoencoder makes the framework capable of dealing with different types of data. Several metrics are designed to evaluate interpretation results. Experiments under various application scenarios and different representation learning models are conducted to demonstrate the flexibility and effectiveness of the proposed framework.

Transition towards Industry 4.0 relies heavily on manufacturing digitalisation. Digital twin plays a significant role among the pool of relevant technologies as a powerful tool that is expected provide digital access to detailed real-time monitoring of the physical processes and enable significant optimisation due to utilisation of big data acquired from them. Over the past years a significant number of works produced conceptual frameworks of digital twins and discussed their requirements and benefits. The research literature demonstrates application examples and proofs of concepts, although the content is less rich. This paper presents a generative model based on generative adversarial networks (GAN) for machining vibration data, discusses its performance and analyses the drawbacks. The proposed model includes process parameter inputs used to condition the features of generated signals. The control over the generator and a neural network architecture utilising techniques from style-transfer research provide the means to analyse the signal building blocks learned by the model and explore their relationship. The quality of the learned process representation is demonstrated using a dataset obtained from a machining time-domain simulation. The novel results constitute a critical component of a machining digital twin and open new research directions towards development of comprehensive manufacturing digital twins.

NRC-VABS: Normalized Reparameterized Conditional Variational Autoencoder with applied beam search in latent space for drug molecule design

Enhancing time series forecasting: A hierarchical transformer with probabilistic decomposition representation