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Predictive black-box models can exhibit high accuracy but their opaque nature hinders their uptake in safety-critical deployment environments. Explanation methods (XAI) can provide confidence for decision-making through increased transparency. However, existing XAI methods are not tailored towards models in sensitive domains where one predictor is of special interest, such as a treatment effect in a clinical model, or ethnicity in policy models. We introduce Path-Wise Shapley effects (PWSHAP), a framework for assessing the targeted effect of a binary (e.g.~treatment) variable from a complex outcome model. Our approach augments the predictive model with a user-defined directed acyclic graph (DAG). The method then uses the graph alongside on-manifold Shapley values to identify effects along causal pathways whilst maintaining robustness to adversarial attacks. We establish error bounds for the identified path-wise Shapley effects and for Shapley values. We show PWSHAP can perform local bias and mediation analyses with faithfulness to the model. Further, if the targeted variable is randomised we can quantify local effect modification. We demonstrate the resolution, interpretability, and true locality of our approach on examples and a real-world experiment.

Many common types of data can be represented as functions that map coordinates to signal values, such as pixel locations to RGB values in the case of an image. Based on this view, data can be compressed by overfitting a compact neural network to its functional representation and then encoding the network weights. However, most current solutions for this are inefficient, as quantization to low-bit precision substantially degrades the reconstruction quality. To address this issue, we propose overfitting variational Bayesian neural networks to the data and compressing an approximate posterior weight sample using relative entropy coding instead of quantizing and entropy coding it. This strategy enables direct optimization of the rate-distortion performance by minimizing the $\beta$-ELBO, and target different rate-distortion trade-offs for a given network architecture by adjusting $\beta$. Moreover, we introduce an iterative algorithm for learning prior weight distributions and employ a progressive refinement process for the variational posterior that significantly enhances performance. Experiments show that our method achieves strong performance on image and audio compression while retaining simplicity.

The large-scale visual pretraining has significantly improve the performance of large vision models. However, we observe the \emph{low FLOPs pitfall} that the existing low-FLOPs models cannot benefit from large-scale pretraining. In this paper, we propose a general design principle of adding more parameters while maintaining low FLOPs for large-scale visual pretraining, named as ParameterNet. Dynamic convolutions are used for instance to equip the networks with more parameters and only slightly increase the FLOPs. The proposed ParameterNet scheme enables low-FLOPs networks to benefit from large-scale visual pretraining. Experiments on the large-scale ImageNet-22K have shown the superiority of our ParameterNet scheme. For example, ParameterNet-600M can achieve higher accuracy than the widely-used Swin Transformer (81.6\% \emph{vs.} 80.9\%) and has much lower FLOPs (0.6G \emph{vs.} 4.5G). The code will be released as soon (MindSpore: //gitee.com/mindspore/models, PyTorch: //github.com/huawei-noah/Efficient-AI-Backbones).

The main objective of image segmentation is to divide an image into homogeneous regions for further analysis. This is a significant and crucial task in many applications such as medical imaging. Deep learning (DL) methods have been proposed and widely used for image segmentation. However, these methods usually require a large amount of manually segmented data as training data and suffer from poor interpretability (known as the black box problem). The classical Mumford-Shah (MS) model is effective for segmentation and provides a piece-wise smooth approximation of the original image. In this paper, we replace the hand-crafted regularity term in the MS model with a data adaptive generalized learnable regularity term and use a multi-grid framework to unroll the MS model and obtain a variational model-based segmentation network with better generalizability and interpretability. This approach allows for the incorporation of learnable prior information into the network structure design. Moreover, the multi-grid framework enables multi-scale feature extraction and offers a mathematical explanation for the effectiveness of the U-shaped network structure in producing good image segmentation results. Due to the proposed network originates from a variational model, it can also handle small training sizes. Our experiments on the REFUGE dataset, the White Blood Cell image dataset, and 3D thigh muscle magnetic resonance (MR) images demonstrate that even with smaller training datasets, our method yields better segmentation results compared to related state of the art segmentation methods.

Tensor train decomposition is widely used in machine learning and quantum physics due to its concise representation of high-dimensional tensors, overcoming the curse of dimensionality. Cross approximation-originally developed for representing a matrix from a set of selected rows and columns-is an efficient method for constructing a tensor train decomposition of a tensor from few of its entries. While tensor train cross approximation has achieved remarkable performance in practical applications, its theoretical analysis, in particular regarding the error of the approximation, is so far lacking. To our knowledge, existing results only provide element-wise approximation accuracy guarantees, which lead to a very loose bound when extended to the entire tensor. In this paper, we bridge this gap by providing accuracy guarantees in terms of the entire tensor for both exact and noisy measurements. Our results illustrate how the choice of selected subtensors affects the quality of the cross approximation and that the approximation error caused by model error and/or measurement error may not grow exponentially with the order of the tensor. These results are verified by numerical experiments, and may have important implications for the usefulness of cross approximations for high-order tensors, such as those encountered in the description of quantum many-body states.

This work focuses on developing methods for approximating the solution operators of a class of parametric partial differential equations via neural operators. Neural operators have several challenges, including the issue of generating appropriate training data, cost-accuracy trade-offs, and nontrivial hyperparameter tuning. The unpredictability of the accuracy of neural operators impacts their applications in downstream problems of inference, optimization, and control. A framework is proposed based on the linear variational problem that gives the correction to the prediction furnished by neural operators. The operator associated with the corrector problem is referred to as the corrector operator. Numerical results involving a nonlinear diffusion model in two dimensions with PCANet-type neural operators show almost two orders of increase in the accuracy of approximations when neural operators are corrected using the proposed scheme. Further, topology optimization involving a nonlinear diffusion model is considered to highlight the limitations of neural operators and the efficacy of the correction scheme. Optimizers with neural operator surrogates are seen to make significant errors (as high as 80 percent). However, the errors are much lower (below 7 percent) when neural operators are corrected following the proposed method.

Following the traditional paradigm of convolutional neural networks (CNNs), modern CNNs manage to keep pace with more recent, for example transformer-based, models by not only increasing model depth and width but also the kernel size. This results in large amounts of learnable model parameters that need to be handled during training. While following the convolutional paradigm with the according spatial inductive bias, we question the significance of \emph{learned} convolution filters. In fact, our findings demonstrate that many contemporary CNN architectures can achieve high test accuracies without ever updating randomly initialized (spatial) convolution filters. Instead, simple linear combinations (implemented through efficient $1\times 1$ convolutions) suffice to effectively recombine even random filters into expressive network operators. Furthermore, these combinations of random filters can implicitly regularize the resulting operations, mitigating overfitting and enhancing overall performance and robustness. Conversely, retaining the ability to learn filter updates can impair network performance. Lastly, although we only observe relatively small gains from learning $3\times 3$ convolutions, the learning gains increase proportionally with kernel size, owing to the non-idealities of the independent and identically distributed (\textit{i.i.d.}) nature of default initialization techniques.

Graph Neural Networks (GNNs) have been successfully used in many problems involving graph-structured data, achieving state-of-the-art performance. GNNs typically employ a message-passing scheme, in which every node aggregates information from its neighbors using a permutation-invariant aggregation function. Standard well-examined choices such as the mean or sum aggregation functions have limited capabilities, as they are not able to capture interactions among neighbors. In this work, we formalize these interactions using an information-theoretic framework that notably includes synergistic information. Driven by this definition, we introduce the Graph Ordering Attention (GOAT) layer, a novel GNN component that captures interactions between nodes in a neighborhood. This is achieved by learning local node orderings via an attention mechanism and processing the ordered representations using a recurrent neural network aggregator. This design allows us to make use of a permutation-sensitive aggregator while maintaining the permutation-equivariance of the proposed GOAT layer. The GOAT model demonstrates its increased performance in modeling graph metrics that capture complex information, such as the betweenness centrality and the effective size of a node. In practical use-cases, its superior modeling capability is confirmed through its success in several real-world node classification benchmarks.

Graph Neural Networks (GNNs) are information processing architectures for signals supported on graphs. They are presented here as generalizations of convolutional neural networks (CNNs) in which individual layers contain banks of graph convolutional filters instead of banks of classical convolutional filters. Otherwise, GNNs operate as CNNs. Filters are composed with pointwise nonlinearities and stacked in layers. It is shown that GNN architectures exhibit equivariance to permutation and stability to graph deformations. These properties provide a measure of explanation respecting the good performance of GNNs that can be observed empirically. It is also shown that if graphs converge to a limit object, a graphon, GNNs converge to a corresponding limit object, a graphon neural network. This convergence justifies the transferability of GNNs across networks with different number of nodes.

Graph Neural Networks (GNNs) for representation learning of graphs broadly follow a neighborhood aggregation framework, where the representation vector of a node is computed by recursively aggregating and transforming feature vectors of its neighboring nodes. Many GNN variants have been proposed and have achieved state-of-the-art results on both node and graph classification tasks. However, despite GNNs revolutionizing graph representation learning, there is limited understanding of their representational properties and limitations. Here, we present a theoretical framework for analyzing the expressive power of GNNs in capturing different graph structures. Our results characterize the discriminative power of popular GNN variants, such as Graph Convolutional Networks and GraphSAGE, and show that they cannot learn to distinguish certain simple graph structures. We then develop a simple architecture that is provably the most expressive among the class of GNNs and is as powerful as the Weisfeiler-Lehman graph isomorphism test. We empirically validate our theoretical findings on a number of graph classification benchmarks, and demonstrate that our model achieves state-of-the-art performance.