Auxiliary Discrminator Sequence Generative Adversarial Networks (ADSeqGAN) for Few Sample Molecule Generation

In this work, we introduce Auxiliary Discriminator Sequence Generative Adversarial Networks (ADSeqGAN), a novel approach for molecular generation in small-sample datasets. Traditional generative models often struggle with limited training data, particularly in drug discovery, where molecular datasets for specific therapeutic targets, such as nucleic acids binders and central nervous system (CNS) drugs, are scarce. ADSeqGAN addresses this challenge by integrating an auxiliary random forest classifier as an additional discriminator into the GAN framework, significantly improves molecular generation quality and class specificity. Our method incorporates pretrained generator and Wasserstein distance to enhance training stability and diversity. We evaluate ADSeqGAN on a dataset comprising nucleic acid-targeting and protein-targeting small molecules, demonstrating its superior ability to generate nucleic acid binders compared to baseline models such as SeqGAN, ORGAN, and MolGPT. Through an oversampling strategy, ADSeqGAN also significantly improves CNS drug generation, achieving a higher yield than traditional de novo models. Critical assessments, including docking simulations and molecular property analysis, confirm that ADSeqGAN-generated molecules exhibit strong binding affinities, enhanced chemical diversity, and improved synthetic feasibility. Overall, ADSeqGAN presents a novel framework for generative molecular design in data-scarce scenarios, offering potential applications in computational drug discovery. We have demonstrated the successful applications of ADSeqGAN in generating synthetic nucleic acid-targeting and CNS drugs in this work.

Enhancing SQL Injection Detection and Prevention Using Generative Models

SQL Injection (SQLi) continues to pose a significant threat to the security of web applications, enabling attackers to manipulate databases and access sensitive information without authorisation. Although advancements have been made in detection techniques, traditional signature-based methods still struggle to identify sophisticated SQL injection attacks that evade predefined patterns. As SQLi attacks evolve, the need for more adaptive detection systems becomes crucial. This paper introduces an innovative approach that leverages generative models to enhance SQLi detection and prevention mechanisms. By incorporating Variational Autoencoders (VAE), Conditional Wasserstein GAN with Gradient Penalty (CWGAN-GP), and U-Net, synthetic SQL queries were generated to augment training datasets for machine learning models. The proposed method demonstrated improved accuracy in SQLi detection systems by reducing both false positives and false negatives. Extensive empirical testing further illustrated the ability of the system to adapt to evolving SQLi attack patterns, resulting in enhanced precision and robustness.

Enhancing operational wind downscaling capabilities over Canada: Application of a Conditional Wasserstein GAN methodology

Wind downscaling is essential for improving the spatial resolution of weather forecasts, particularly in operational Numerical Weather Prediction (NWP). This study advances wind downscaling by extending the DownGAN framework introduced by Annau et al.,to operational datasets from the Global Deterministic Prediction System (GDPS) and High-Resolution Deterministic Prediction System (HRDPS), covering the entire Canadian domain. We enhance the model by incorporating high-resolution static covariates, such as HRDPS-derived topography, into a Conditional Wasserstein Generative Adversarial Network with Gradient Penalty, implemented using a UNET-based generator. Following the DownGAN framework, our methodology integrates low-resolution GDPS forecasts (15 km, 10-day horizon) and high-resolution HRDPS forecasts (2.5 km, 48-hour horizon) with Frequency Separation techniques adapted from computer vision. Through robust training and inference over the Canadian region, we demonstrate the operational scalability of our approach, achieving significant improvements in wind downscaling accuracy. Statistical validation highlights reductions in root mean square error (RMSE) and log spectral distance (LSD) metrics compared to the original DownGAN. High-resolution conditioning covariates and Frequency Separation strategies prove instrumental in enhancing model performance. This work underscores the potential for extending high-resolution wind forecasts beyond the 48-hour horizon, bridging the gap to the 10-day low resolution global forecast window.

VAE-QWGAN: Improving Quantum GANs for High Resolution Image Generation

This paper presents a novel hybrid quantum generative model, the VAE-QWGAN, which combines the strengths of a classical Variational AutoEncoder (VAE) with a hybrid Quantum Wasserstein Generative Adversarial Network (QWGAN). The VAE-QWGAN integrates the VAE decoder and QGAN generator into a single quantum model with shared parameters, utilizing the VAE's encoder for latent vector sampling during training. To generate new data from the trained model at inference, input latent vectors are sampled from a Gaussian Mixture Model (GMM), learnt on the training latent vectors. This, in turn, enhances the diversity and quality of generated images. We evaluate the model's performance on MNIST/Fashion-MNIST datasets, and demonstrate improved quality and diversity of generated images compared to existing approaches.

Monge-Kantorovich Fitting With Sobolev Budgets

We consider the problem of finding the ``best'' approximation of an $n$-dimensional probability measure $\rho$ using a measure $\nu$ whose support is parametrized by $f : \mathbb{R}^m \to \mathbb{R}^n$ where $m < n$. We quantify the performance of the approximation with the Monge-Kantorovich $p$-cost (also called the Wasserstein $p$-cost) $\mathbb{W}_p^p(\rho, \nu)$, and constrain the complexity of the approximation by bounding the $W^{k,q}$ Sobolev norm of $f$, which acts as a ``budget.'' We may then reformulate the problem as minimizing a functional $\mathscr{J}_p(f)$ under a constraint on the Sobolev budget. We treat general $k \geq 1$ for the Sobolev differentiability order (though $q, m$ are chosen to restrict $W^{k,q}$ to the supercritical regime $k q > m$ to guarantee existence of optimizers). The problem is closely related to (but distinct from) principal curves with length constraints when $m=1, k = 1$ and smoothing splines when $k > 1$. New aspects and challenges arise from the higher order differentiability condition. We study the gradient of $\mathscr{J}_p$, which is given by a vector field along $f$ we call the barycenter field. We use it to construct improvements to a given $f$, which gives a nontrivial (almost) strict monotonicty relation between the functional $\mathscr{J}_p$ and the Sobolev budget. We also provide a natural discretization scheme and establish its consistency. We use this scheme to model a generative learning task; in particular, we demonstrate that adding a constraint like ours as a soft penalty yields substantial improvement in training a GAN to produce images of handwritten digits, with performance competitive with weight-decay.

Concentration Inequalities for $(f,Γ)$-GANs

Generative adversarial networks (GANs) are unsupervised learning methods for training a generator distribution to produce samples that approximate those drawn from a target distribution. Many such methods can be formulated as minimization of a metric or divergence. Recent works have proven the statistical consistency of GANs that are based on integral probability metrics (IPMs), e.g., WGAN which is based on the 1-Wasserstein metric. IPMs are defined by optimizing a linear functional (difference of expectations) over a space of discriminators. A much larger class of GANs, which allow for the use of nonlinear objective functionals, can be constructed using $(f,\Gamma)$-divergences; these generalize and interpolate between IPMs and $f$-divergences (e.g., KL or $\alpha$-divergences). Instances of $(f,\Gamma)$-GANs have been shown to exhibit improved performance in a number of applications. In this work we study the statistical consistency of $(f,\Gamma)$-GANs for general $f$ and $\Gamma$. Specifically, we derive finite-sample concentration inequalities. These derivations require novel arguments due to nonlinearity of the objective functional. We demonstrate that our new results reduce to the known results for IPM-GANs in the appropriate limit while also significantly extending the domain of applicability of this theory.

Local convergence of min-max algorithms to differentiable equilibrium on Riemannian manifold

We study min-max algorithms to solve zero-sum differentiable games on Riemannian manifold. The notions of differentiable Stackelberg equilibrium and differentiable Nash equilibrium in Euclidean space are generalized to Riemannian manifold, through an intrinsic definition which does not depend on the choice of local coordinate chart of manifold. We then provide sufficient conditions for the local convergence of the deterministic simultaneous algorithms $\tau$-GDA and $\tau$-SGA near such equilibrium, using a general methodology based on spectral analysis. These algorithms are extended with stochastic gradients and applied to the training of Wasserstein GAN. The discriminator of GAN is constructed from Lipschitz-continuous functions based on Stiefel manifold. We show numerically how the insights obtained from the local convergence analysis may lead to an improvement of GAN models.

Do As I Do: Pose Guided Human Motion Copy

Human motion copy is an intriguing yet challenging task in artificial intelligence and computer vision, which strives to generate a fake video of a target person performing the motion of a source person. The problem is inherently challenging due to the subtle human-body texture details to be generated and the temporal consistency to be considered. Existing approaches typically adopt a conventional GAN with an L1 or L2 loss to produce the target fake video, which intrinsically necessitates a large number of training samples that are challenging to acquire. Meanwhile, current methods still have difficulties in attaining realistic image details and temporal consistency, which unfortunately can be easily perceived by human observers. Motivated by this, we try to tackle the issues from three aspects: (1) We constrain pose-to-appearance generation with a perceptual loss and a theoretically motivated Gromov-Wasserstein loss to bridge the gap between pose and appearance. (2) We present an episodic memory module in the pose-to-appearance generation to propel continuous learning that helps the model learn from its past poor generations. We also utilize geometrical cues of the face to optimize facial details and refine each key body part with a dedicated local GAN. (3) We advocate generating the foreground in a sequence-to-sequence manner rather than a single-frame manner, explicitly enforcing temporal inconsistency. Empirical results on five datasets, iPER, ComplexMotion, SoloDance, Fish, and Mouse datasets, demonstrate that our method is capable of generating realistic target videos while precisely copying motion from a source video. Our method significantly outperforms state-of-the-art approaches and gains 7.2% and 12.4% improvements in PSNR and FID respectively.

Fortifying Fully Convolutional Generative Adversarial Networks for Image Super-Resolution Using Divergence Measures

Super-Resolution (SR) is a time-hallowed image processing problem that aims to improve the quality of a Low-Resolution (LR) sample up to the standard of its High-Resolution (HR) counterpart. We aim to address this by introducing Super-Resolution Generator (SuRGe), a fully-convolutional Generative Adversarial Network (GAN)-based architecture for SR. We show that distinct convolutional features obtained at increasing depths of a GAN generator can be optimally combined by a set of learnable convex weights to improve the quality of generated SR samples. In the process, we employ the Jensen-Shannon and the Gromov-Wasserstein losses respectively between the SR-HR and LR-SR pairs of distributions to further aid the generator of SuRGe to better exploit the available information in an attempt to improve SR. Moreover, we train the discriminator of SuRGe with the Wasserstein loss with gradient penalty, to primarily prevent mode collapse. The proposed SuRGe, as an end-to-end GAN workflow tailor-made for super-resolution, offers improved performance while maintaining low inference time. The efficacy of SuRGe is substantiated by its superior performance compared to 18 state-of-the-art contenders on 10 benchmark datasets.

SwinMTL: A Shared Architecture for Simultaneous Depth Estimation and Semantic Segmentation from Monocular Camera Images

This research paper presents an innovative multi-task learning framework that allows concurrent depth estimation and semantic segmentation using a single camera. The proposed approach is based on a shared encoder-decoder architecture, which integrates various techniques to improve the accuracy of the depth estimation and semantic segmentation task without compromising computational efficiency. Additionally, the paper incorporates an adversarial training component, employing a Wasserstein GAN framework with a critic network, to refine model's predictions. The framework is thoroughly evaluated on two datasets - the outdoor Cityscapes dataset and the indoor NYU Depth V2 dataset - and it outperforms existing state-of-the-art methods in both segmentation and depth estimation tasks. We also conducted ablation studies to analyze the contributions of different components, including pre-training strategies, the inclusion of critics, the use of logarithmic depth scaling, and advanced image augmentations, to provide a better understanding of the proposed framework. The accompanying source code is accessible at \url{https://github.com/PardisTaghavi/SwinMTL}.