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With well-selected data, homogeneous diffusion inpainting can reconstruct images from sparse data with high quality. While 4K colour images of size 3840 x 2160 can already be inpainted in real time, optimising the known data for applications like image compression remains challenging: Widely used stochastic strategies can take days for a single 4K image. Recently, a first neural approach for this so-called mask optimisation problem offered high speed and good quality for small images. It trains a mask generation network with the help of a neural inpainting surrogate. However, these mask networks can only output masks for the resolution and mask density they were trained for. We solve these problems and enable mask optimisation for high-resolution images through a neuroexplicit coarse-to-fine strategy. Additionally, we improve the training and interpretability of mask networks by including a numerical inpainting solver directly into the network. This allows to generate masks for 4K images in around 0.6 seconds while exceeding the quality of stochastic methods on practically relevant densities. Compared to popular existing approaches, this is an acceleration of up to four orders of magnitude.

Learning precise surrogate models of complex computer simulations and physical machines often require long-lasting or expensive experiments. Furthermore, the modeled physical dependencies exhibit nonlinear and nonstationary behavior. Machine learning methods that are used to produce the surrogate model should therefore address these problems by providing a scheme to keep the number of queries small, e.g. by using active learning and be able to capture the nonlinear and nonstationary properties of the system. One way of modeling the nonstationarity is to induce input-partitioning, a principle that has proven to be advantageous in active learning for Gaussian processes. However, these methods either assume a known partitioning, need to introduce complex sampling schemes or rely on very simple geometries. In this work, we present a simple, yet powerful kernel family that incorporates a partitioning that: i) is learnable via gradient-based methods, ii) uses a geometry that is more flexible than previous ones, while still being applicable in the low data regime. Thus, it provides a good prior for active learning procedures. We empirically demonstrate excellent performance on various active learning tasks.

Topology Optimization seeks to find the best design that satisfies a set of constraints while maximizing system performance. Traditional iterative optimization methods like SIMP can be computationally expensive and get stuck in local minima, limiting their applicability to complex or large-scale problems. Learning-based approaches have been developed to accelerate the topology optimization process, but these methods can generate designs with floating material and low performance when challenged with out-of-distribution constraint configurations. Recently, deep generative models, such as Generative Adversarial Networks and Diffusion Models, conditioned on constraints and physics fields have shown promise, but they require extensive pre-processing and surrogate models for improving performance. To address these issues, we propose a Generative Optimization method that integrates classic optimization like SIMP as a refining mechanism for the topology generated by a deep generative model. We also remove the need for conditioning on physical fields using a computationally inexpensive approximation inspired by classic ODE solutions and reduce the number of steps needed to generate a feasible and performant topology. Our method allows us to efficiently generate good topologies and explicitly guide them to regions with high manufacturability and high performance, without the need for external auxiliary models or additional labeled data. We believe that our method can lead to significant advancements in the design and optimization of structures in engineering applications, and can be applied to a broader spectrum of performance-aware engineering design problems.

Conditional normalizing flows can generate diverse image samples for solving inverse problems. Most normalizing flows for inverse problems in imaging employ the conditional affine coupling layer that can generate diverse images quickly. However, unintended severe artifacts are occasionally observed in the output of them. In this work, we address this critical issue by investigating the origins of these artifacts and proposing the conditions to avoid them. First of all, we empirically and theoretically reveal that these problems are caused by "exploding inverse" in the conditional affine coupling layer for certain out-of-distribution (OOD) conditional inputs. Then, we further validated that the probability of causing erroneous artifacts in pixels is highly correlated with a Mahalanobis distance-based OOD score for inverse problems in imaging. Lastly, based on our investigations, we propose a remark to avoid exploding inverse and then based on it, we suggest a simple remedy that substitutes the affine coupling layers with the modified rational quadratic spline coupling layers in normalizing flows, to encourage the robustness of generated image samples. Our experimental results demonstrated that our suggested methods effectively suppressed critical artifacts occurring in normalizing flows for super-resolution space generation and low-light image enhancement.

Knowledge tracing (KT) is a crucial technique to predict students' future performance by observing their historical learning processes. Due to the powerful representation ability of deep neural networks, remarkable progress has been made by using deep learning techniques to solve the KT problem. The majority of existing approaches rely on the \emph{homogeneous question} assumption that questions have equivalent contributions if they share the same set of knowledge components. Unfortunately, this assumption is inaccurate in real-world educational scenarios. Furthermore, it is very challenging to interpret the prediction results from the existing deep learning based KT models. Therefore, in this paper, we present QIKT, a question-centric interpretable KT model to address the above challenges. The proposed QIKT approach explicitly models students' knowledge state variations at a fine-grained level with question-sensitive cognitive representations that are jointly learned from a question-centric knowledge acquisition module and a question-centric problem solving module. Meanwhile, the QIKT utilizes an item response theory based prediction layer to generate interpretable prediction results. The proposed QIKT model is evaluated on three public real-world educational datasets. The results demonstrate that our approach is superior on the KT prediction task, and it outperforms a wide range of deep learning based KT models in terms of prediction accuracy with better model interpretability. To encourage reproducible results, we have provided all the datasets and code at \url{//pykt.org/}.

Projection-based reduced order models (PROMs) have shown promise in representing the behavior of multiscale systems using a small set of generalized (or latent) variables. Despite their success, PROMs can be susceptible to inaccuracies, even instabilities, due to the improper accounting of the interaction between the resolved and unresolved scales of the multiscale system (known as the closure problem). In the current work, we interpret closure as a multifidelity problem and use a multifidelity deep operator network (DeepONet) framework to address it. In addition, to enhance the stability and/or accuracy of the multifidelity-based closure, we employ the recently developed "in-the-loop" training approach from the literature on coupling physics and machine learning models. The resulting approach is tested on shock advection for the one-dimensional viscous Burgers equation and vortex merging for the two-dimensional Navier-Stokes equations. The numerical experiments show significant improvement of the predictive ability of the closure-corrected PROM over the un-corrected one both in the interpolative and the extrapolative regimes.

The Lipschitz constant of the map between the input and output space represented by a neural network is a natural metric for assessing the robustness of the model. We present a new method to constrain the Lipschitz constant of dense deep learning models that can also be generalized to other architectures. The method relies on a simple weight normalization scheme during training that ensures the Lipschitz constant of every layer is below an upper limit specified by the analyst. A simple monotonic residual connection can then be used to make the model monotonic in any subset of its inputs, which is useful in scenarios where domain knowledge dictates such dependence. Examples can be found in algorithmic fairness requirements or, as presented here, in the classification of the decays of subatomic particles produced at the CERN Large Hadron Collider. Our normalization is minimally constraining and allows the underlying architecture to maintain higher expressiveness compared to other techniques which aim to either control the Lipschitz constant of the model or ensure its monotonicity. We show how the algorithm was used to train a powerful, robust, and interpretable discriminator for heavy-flavor-quark decays, which has been adopted for use as the primary data-selection algorithm in the LHCb real-time data-processing system in the current LHC data-taking period known as Run 3. In addition, our algorithm has also achieved state-of-the-art performance on benchmarks in medicine, finance, and other applications.

Diffusion models have become a popular approach for image generation and reconstruction due to their numerous advantages. However, most diffusion-based inverse problem-solving methods only deal with 2D images, and even recently published 3D methods do not fully exploit the 3D distribution prior. To address this, we propose a novel approach using two perpendicular pre-trained 2D diffusion models to solve the 3D inverse problem. By modeling the 3D data distribution as a product of 2D distributions sliced in different directions, our method effectively addresses the curse of dimensionality. Our experimental results demonstrate that our method is highly effective for 3D medical image reconstruction tasks, including MRI Z-axis super-resolution, compressed sensing MRI, and sparse-view CT. Our method can generate high-quality voxel volumes suitable for medical applications.

Contrastive loss has been increasingly used in learning representations from multiple modalities. In the limit, the nature of the contrastive loss encourages modalities to exactly match each other in the latent space. Yet it remains an open question how the modality alignment affects the downstream task performance. In this paper, based on an information-theoretic argument, we first prove that exact modality alignment is sub-optimal in general for downstream prediction tasks. Hence we advocate that the key of better performance lies in meaningful latent modality structures instead of perfect modality alignment. To this end, we propose three general approaches to construct latent modality structures. Specifically, we design 1) a deep feature separation loss for intra-modality regularization; 2) a Brownian-bridge loss for inter-modality regularization; and 3) a geometric consistency loss for both intra- and inter-modality regularization. Extensive experiments are conducted on two popular multi-modal representation learning frameworks: the CLIP-based two-tower model and the ALBEF-based fusion model. We test our model on a variety of tasks including zero/few-shot image classification, image-text retrieval, visual question answering, visual reasoning, and visual entailment. Our method achieves consistent improvements over existing methods, demonstrating the effectiveness and generalizability of our proposed approach on latent modality structure regularization.

Deep neural networks have revolutionized many machine learning tasks in power systems, ranging from pattern recognition to signal processing. The data in these tasks is typically represented in Euclidean domains. Nevertheless, there is an increasing number of applications in power systems, where data are collected from non-Euclidean domains and represented as the graph-structured data with high dimensional features and interdependency among nodes. The complexity of graph-structured data has brought significant challenges to the existing deep neural networks defined in Euclidean domains. Recently, many studies on extending deep neural networks for graph-structured data in power systems have emerged. In this paper, a comprehensive overview of graph neural networks (GNNs) in power systems is proposed. Specifically, several classical paradigms of GNNs structures (e.g., graph convolutional networks, graph recurrent neural networks, graph attention networks, graph generative networks, spatial-temporal graph convolutional networks, and hybrid forms of GNNs) are summarized, and key applications in power systems such as fault diagnosis, power prediction, power flow calculation, and data generation are reviewed in detail. Furthermore, main issues and some research trends about the applications of GNNs in power systems are discussed.