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In modern computational materials science, deep learning has shown the capability to predict interatomic potentials, thereby supporting and accelerating conventional simulations. However, existing models typically sacrifice either accuracy or efficiency. Moreover, lightweight models are highly demanded for offering simulating systems on a considerably larger scale at reduced computational costs. A century ago, Felix Bloch demonstrated how leveraging the equivariance of the translation operation on a crystal lattice (with geometric symmetry) could significantly reduce the computational cost of determining wavefunctions and accurately calculate material properties. Here, we introduce a lightweight equivariant interaction graph neural network (LEIGNN) that can enable accurate and efficient interatomic potential and force predictions in crystals. Rather than relying on higher-order representations, LEIGNN employs a scalar-vector dual representation to encode equivariant features. By extracting both local and global structures from vector representations and learning geometric symmetry information, our model remains lightweight while ensuring prediction accuracy and robustness through the equivariance. Our results show that LEIGNN consistently outperforms the prediction performance of the representative baselines and achieves significant efficiency across diverse datasets, which include catalysts, molecules, and organic isomers. Finally, to further validate the predicted interatomic potentials from our model, we conduct classical molecular dynamics (MD) and ab initio MD simulation across various systems, including solid, liquid, and gas. It is found that LEIGNN can achieve the accuracy of ab initio MD and retain the computational efficiency of classical MD across all examined systems, demonstrating its accuracy, efficiency, and universality.

A simple way of obtaining robust estimates of the "center" (or the "location") and of the "scatter" of a dataset is to use the maximum likelihood estimate with a class of heavy-tailed distributions, regardless of the "true" distribution generating the data. We observe that the maximum likelihood problem for the Cauchy distributions, which have particularly heavy tails, is geodesically convex and therefore efficiently solvable (Cauchy distributions are parametrized by the upper half plane, i.e. by the hyperbolic plane). Moreover, it has an appealing geometrical meaning: the datapoints, living on the boundary of the hyperbolic plane, are attracting the parameter by unit forces, and we search the point where these forces are in equilibrium. This picture generalizes to several classes of multivariate distributions with heavy tails, including, in particular, the multivariate Cauchy distributions. The hyperbolic plane gets replaced by symmetric spaces of noncompact type. Geodesic convexity gives us an efficient numerical solution of the maximum likelihood problem for these distribution classes. This can then be used for robust estimates of location and spread, thanks to the heavy tails of these distributions.

In the Maximum Independent Set problem we are asked to find a set of pairwise nonadjacent vertices in a given graph with the maximum possible cardinality. In general graphs, this classical problem is known to be NP-hard and hard to approximate within a factor of $n^{1-\varepsilon}$ for any $\varepsilon > 0$. Due to this, investigating the complexity of Maximum Independent Set in various graph classes in hope of finding better tractability results is an active research direction. In $H$-free graphs, that is, graphs not containing a fixed graph $H$ as an induced subgraph, the problem is known to remain NP-hard and APX-hard whenever $H$ contains a cycle, a vertex of degree at least four, or two vertices of degree at least three in one connected component. For the remaining cases, where every component of $H$ is a path or a subdivided claw, the complexity of Maximum Independent Set remains widely open, with only a handful of polynomial-time solvability results for small graphs $H$ such as $P_5$, $P_6$, the claw, or the fork. We show that for every graph $H$ for which Maximum Independent Set is not known to be APX-hard and SUBEXP-hard in $H$-free graphs, the problem admits a quasi-polynomial time approximation scheme and a subexponential-time exact algorithm in this graph class. Our algorithm works also in the more general weighted setting, where the input graph is supplied with a weight function on vertices and we are maximizing the total weight of an independent set.

In this paper, we explore the application of semidefinite programming to the realm of quantum codes, specifically focusing on codeword stabilized (CWS) codes with entanglement assistance. Notably, we utilize the isotropic subgroup of the CWS group and the set of word operators of a CWS-type quantum code to derive an upper bound on the minimum distance. Furthermore, this characterization can be incorporated into the associated distance enumerators, enabling us to construct semidefinite constraints that lead to SDP bounds on the minimum distance or size of CWS-type quantum codes. We illustrate several instances where SDP bounds outperform LP bounds, and there are even cases where LP fails to yield meaningful results, while SDP consistently provides tight and relevant bounds. Finally, we also provide interpretations of the Shor-Laflamme weight enumerators and shadow enumerators for codeword stabilized codes, enhancing our understanding of quantum codes.

Physics-informed neural networks and operator networks have shown promise for effectively solving equations modeling physical systems. However, these networks can be difficult or impossible to train accurately for some systems of equations. We present a novel multifidelity framework for stacking physics-informed neural networks and operator networks that facilitates training. We successively build a chain of networks, where the output at one step can act as a low-fidelity input for training the next step, gradually increasing the expressivity of the learned model. The equations imposed at each step of the iterative process can be the same or different (akin to simulated annealing). The iterative (stacking) nature of the proposed method allows us to progressively learn features of a solution that are hard to learn directly. Through benchmark problems including a nonlinear pendulum, the wave equation, and the viscous Burgers equation, we show how stacking can be used to improve the accuracy and reduce the required size of physics-informed neural networks and operator networks.

Nowadays, deep-learning image coding solutions have shown similar or better compression efficiency than conventional solutions based on hand-crafted transforms and spatial prediction techniques. These deep-learning codecs require a large training set of images and a training methodology to obtain a suitable model (set of parameters) for efficient compression. The training is performed with an optimization algorithm which provides a way to minimize the loss function. Therefore, the loss function plays a key role in the overall performance and includes a differentiable quality metric that attempts to mimic human perception. The main objective of this paper is to study the perceptual impact of several image quality metrics that can be used in the loss function of the training process, through a crowdsourcing subjective image quality assessment study. From this study, it is possible to conclude that the choice of the quality metric is critical for the perceptual performance of the deep-learning codec and that can vary depending on the image content.

Shape optimization approaches to inverse design offer low-dimensional, physically-guided parameterizations of structures by representing them as combinations of shape primitives. However, on discretized rectilinear simulation grids, computing the gradient of a user objective via the adjoint variables method requires a sum reduction of the forward/adjoint field solutions and the Jacobian of the simulation material distribution with respect to the structural shape parameters. These shape parameters often perturb large or global parts of the simulation grid resulting in many non-zero Jacobian entries, which are typically computed by finite-difference in practice. Consequently, the gradient calculation can be non-trivial. In this work we propose to accelerate the gradient calculation by invoking automatic differentiation (AutoDiff) in instantiations of structural material distributions. In doing so, we develop extensible differentiable mappings from shape parameters to shape primitives and differentiable effective logic operations (denoted AutoDiffGeo). These AutoDiffGeo definitions may introduce some additional discretization error into the field solutions because they relax notions of sub-pixel smoothing along shape boundaries. However, we show that some mappings (e.g. simple cuboids) can achieve zero error with respect to volumetric averaging strategies. We demonstrate AutoDiff enhanced shape optimization using three integrated photonic examples: a multi-etch blazed grating coupler, a non-adiabatic waveguide transition taper, and a polarization-splitting grating coupler. We find accelerations of the gradient calculation by AutoDiff relative to finite-difference often exceed 50x, resulting in total wall time accelerations of 4x or more on the same hardware with little or no compromise to final device performance. Our code is available open source at //github.com/smhooten/emopt

We hypothesize that due to the greedy nature of learning in multi-modal deep neural networks, these models tend to rely on just one modality while under-fitting the other modalities. Such behavior is counter-intuitive and hurts the models' generalization, as we observe empirically. To estimate the model's dependence on each modality, we compute the gain on the accuracy when the model has access to it in addition to another modality. We refer to this gain as the conditional utilization rate. In the experiments, we consistently observe an imbalance in conditional utilization rates between modalities, across multiple tasks and architectures. Since conditional utilization rate cannot be computed efficiently during training, we introduce a proxy for it based on the pace at which the model learns from each modality, which we refer to as the conditional learning speed. We propose an algorithm to balance the conditional learning speeds between modalities during training and demonstrate that it indeed addresses the issue of greedy learning. The proposed algorithm improves the model's generalization on three datasets: Colored MNIST, Princeton ModelNet40, and NVIDIA Dynamic Hand Gesture.

Graph representation learning for hypergraphs can be used to extract patterns among higher-order interactions that are critically important in many real world problems. Current approaches designed for hypergraphs, however, are unable to handle different types of hypergraphs and are typically not generic for various learning tasks. Indeed, models that can predict variable-sized heterogeneous hyperedges have not been available. Here we develop a new self-attention based graph neural network called Hyper-SAGNN applicable to homogeneous and heterogeneous hypergraphs with variable hyperedge sizes. We perform extensive evaluations on multiple datasets, including four benchmark network datasets and two single-cell Hi-C datasets in genomics. We demonstrate that Hyper-SAGNN significantly outperforms the state-of-the-art methods on traditional tasks while also achieving great performance on a new task called outsider identification. Hyper-SAGNN will be useful for graph representation learning to uncover complex higher-order interactions in different applications.

Nowadays, the Convolutional Neural Networks (CNNs) have achieved impressive performance on many computer vision related tasks, such as object detection, image recognition, image retrieval, etc. These achievements benefit from the CNNs outstanding capability to learn the input features with deep layers of neuron structures and iterative training process. However, these learned features are hard to identify and interpret from a human vision perspective, causing a lack of understanding of the CNNs internal working mechanism. To improve the CNN interpretability, the CNN visualization is well utilized as a qualitative analysis method, which translates the internal features into visually perceptible patterns. And many CNN visualization works have been proposed in the literature to interpret the CNN in perspectives of network structure, operation, and semantic concept. In this paper, we expect to provide a comprehensive survey of several representative CNN visualization methods, including Activation Maximization, Network Inversion, Deconvolutional Neural Networks (DeconvNet), and Network Dissection based visualization. These methods are presented in terms of motivations, algorithms, and experiment results. Based on these visualization methods, we also discuss their practical applications to demonstrate the significance of the CNN interpretability in areas of network design, optimization, security enhancement, etc.