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Fourier features based positional encoding (PE) is commonly used in machine learning tasks that involve learning high-frequency features from low-dimensional inputs, such as 3D view synthesis and time series regression with neural tangent kernels. Despite their effectiveness, existing PEs require manual, empirical adjustment of crucial hyperparameters, specifically the Fourier features, tailored to each unique task. Further, PEs face challenges in efficiently learning high-frequency functions, particularly in tasks with limited data. In this paper, we introduce sinusoidal PE (SPE), designed to efficiently learn adaptive frequency features closely aligned with the true underlying function. Our experiments demonstrate that SPE, without hyperparameter tuning, consistently achieves enhanced fidelity and faster training across various tasks, including 3D view synthesis, Text-to-Speech generation, and 1D regression. SPE is implemented as a direct replacement for existing PEs. Its plug-and-play nature lets numerous tasks easily adopt and benefit from SPE.

Since training deep neural networks takes significant computational resources, extending the training dataset with new data is difficult, as it typically requires complete retraining. Moreover, specific applications do not allow costly retraining due to time or computational constraints. We address this issue by proposing a novel Bayesian update method for deep neural networks by using a last-layer Laplace approximation. Concretely, we leverage second-order optimization techniques on the Gaussian posterior distribution of a Laplace approximation, computing the inverse Hessian matrix in closed form. This way, our method allows for fast and effective updates upon the arrival of new data in a stationary setting. A large-scale evaluation study across different data modalities confirms that our updates are a fast and competitive alternative to costly retraining. Furthermore, we demonstrate its applicability in a deep active learning scenario by using our update to improve existing selection strategies.

The transparent formulation of explanation methods is essential for elucidating the predictions of neural networks, which are typically black-box models. Layer-wise Relevance Propagation (LRP) is a well-established method that transparently traces the flow of a model's prediction backward through its architecture by backpropagating relevance scores. However, the conventional LRP does not fully consider the existence of skip connections, and thus its application to the widely used ResNet architecture has not been thoroughly explored. In this study, we extend LRP to ResNet models by introducing Relevance Splitting at points where the output from a skip connection converges with that from a residual block. Our formulation guarantees the conservation property throughout the process, thereby preserving the integrity of the generated explanations. To evaluate the effectiveness of our approach, we conduct experiments on ImageNet and the Caltech-UCSD Birds-200-2011 dataset. Our method achieves superior performance to that of baseline methods on standard evaluation metrics such as the Insertion-Deletion score while maintaining its conservation property. We will release our code for further research at //5ei74r0.github.io/lrp-for-resnet.page/

In the literature, various reversible deep neural networks (DNN) models have been proposed to reduce memory consumption or improve data-throughput in the training process. However, almost all existing reversible DNNs either are constrained to have special structures or are constructed by modifying the original DNN architectures considerably to enable reversibility. In this work, we propose exact bit-level reversible transformers without changing the architectures in the inference procedure. The basic idea is to first treat each transformer block as the Euler integration approximation for solving an ordinary differential equation (ODE) and then incorporate the technique of bidirectional integration approximation (BDIA) (see [26]) for BDIA-based diffusion inversion) into the neural architecture together with activation quantization to make it exactly bit-level reversible, referred to as BDIA-transformer. In the training process, we let a hyper-parameter $\gamma$ in BDIA-transformer randomly take one of the two values $\{0.5, -0.5\}$ per transformer block for averaging two consecutive integration approximations, which regularizes the models for improving the validation accuracy. Light-weight side information per transformer block is required to be stored in the forward process to account for binary quantization loss to enable exact bit-level reversibility. In the inference procedure, the expectation $\mathbb{E}(\gamma)=0$ is taken to make the resulting architectures of BDIA-transformer be identical to transformers up to activation quantization. Empirical study indicates that BDIA-transformers outperform their original counterparts notably due to the regularization effect of the $\gamma$ parameter.

Importance estimators are explainability methods that quantify feature importance for deep neural networks (DNN). In vision transformers (ViT), the self-attention mechanism naturally leads to attention maps, which are sometimes used as importance scores for which input features ViT models are focusing on. However, attention maps do not account for signals from downstream tasks. To generate explanations that are sensitive to downstream tasks, we have developed class-discriminative attention maps (CDAM), a gradient-based extension that estimates feature importance with respect to a known class or a latent concept. CDAM scales attention scores by how relevant the corresponding tokens are for the predictions of a classifier head. In addition to targeting the supervised classifier, CDAM can explain an arbitrary concept shared by selected samples by measuring similarity in the latent space of ViT. Additionally, we introduce Smooth CDAM and Integrated CDAM, which average a series of CDAMs with slightly altered tokens. Our quantitative benchmarks include correctness, compactness, and class sensitivity, in comparison to six other importance estimators. Vanilla, Smooth, and Integrated CDAM excel across all three benchmarks. In particular, our results suggest that existing importance estimators may not provide sufficient class-sensitivity. We demonstrate the utility of CDAM in medical images by training and explaining malignancy and biomarker prediction models based on lung Computed Tomography (CT) scans. Overall, CDAM is shown to be highly class-discriminative and semantically relevant, while providing compact explanations.

One principal approach for illuminating a black-box neural network is feature attribution, i.e. identifying the importance of input features for the network's prediction. The predictive information of features is recently proposed as a proxy for the measure of their importance. So far, the predictive information is only identified for latent features by placing an information bottleneck within the network. We propose a method to identify features with predictive information in the input domain. The method results in fine-grained identification of input features' information and is agnostic to network architecture. The core idea of our method is leveraging a bottleneck on the input that only lets input features associated with predictive latent features pass through. We compare our method with several feature attribution methods using mainstream feature attribution evaluation experiments. The code is publicly available.

Approaches based on deep neural networks have achieved striking performance when testing data and training data share similar distribution, but can significantly fail otherwise. Therefore, eliminating the impact of distribution shifts between training and testing data is crucial for building performance-promising deep models. Conventional methods assume either the known heterogeneity of training data (e.g. domain labels) or the approximately equal capacities of different domains. In this paper, we consider a more challenging case where neither of the above assumptions holds. We propose to address this problem by removing the dependencies between features via learning weights for training samples, which helps deep models get rid of spurious correlations and, in turn, concentrate more on the true connection between discriminative features and labels. Extensive experiments clearly demonstrate the effectiveness of our method on multiple distribution generalization benchmarks compared with state-of-the-art counterparts. Through extensive experiments on distribution generalization benchmarks including PACS, VLCS, MNIST-M, and NICO, we show the effectiveness of our method compared with state-of-the-art counterparts.

Graph neural networks (GNNs) have emerged as a powerful paradigm for embedding-based entity alignment due to their capability of identifying isomorphic subgraphs. However, in real knowledge graphs (KGs), the counterpart entities usually have non-isomorphic neighborhood structures, which easily causes GNNs to yield different representations for them. To tackle this problem, we propose a new KG alignment network, namely AliNet, aiming at mitigating the non-isomorphism of neighborhood structures in an end-to-end manner. As the direct neighbors of counterpart entities are usually dissimilar due to the schema heterogeneity, AliNet introduces distant neighbors to expand the overlap between their neighborhood structures. It employs an attention mechanism to highlight helpful distant neighbors and reduce noises. Then, it controls the aggregation of both direct and distant neighborhood information using a gating mechanism. We further propose a relation loss to refine entity representations. We perform thorough experiments with detailed ablation studies and analyses on five entity alignment datasets, demonstrating the effectiveness of AliNet.

Recently, graph neural networks (GNNs) have revolutionized the field of graph representation learning through effectively learned node embeddings, and achieved state-of-the-art results in tasks such as node classification and link prediction. However, current GNN methods are inherently flat and do not learn hierarchical representations of graphs---a limitation that is especially problematic for the task of graph classification, where the goal is to predict the label associated with an entire graph. Here we propose DiffPool, a differentiable graph pooling module that can generate hierarchical representations of graphs and can be combined with various graph neural network architectures in an end-to-end fashion. DiffPool learns a differentiable soft cluster assignment for nodes at each layer of a deep GNN, mapping nodes to a set of clusters, which then form the coarsened input for the next GNN layer. Our experimental results show that combining existing GNN methods with DiffPool yields an average improvement of 5-10% accuracy on graph classification benchmarks, compared to all existing pooling approaches, achieving a new state-of-the-art on four out of five benchmark data sets.

Deep neural networks (DNNs) have been found to be vulnerable to adversarial examples resulting from adding small-magnitude perturbations to inputs. Such adversarial examples can mislead DNNs to produce adversary-selected results. Different attack strategies have been proposed to generate adversarial examples, but how to produce them with high perceptual quality and more efficiently requires more research efforts. In this paper, we propose AdvGAN to generate adversarial examples with generative adversarial networks (GANs), which can learn and approximate the distribution of original instances. For AdvGAN, once the generator is trained, it can generate adversarial perturbations efficiently for any instance, so as to potentially accelerate adversarial training as defenses. We apply AdvGAN in both semi-whitebox and black-box attack settings. In semi-whitebox attacks, there is no need to access the original target model after the generator is trained, in contrast to traditional white-box attacks. In black-box attacks, we dynamically train a distilled model for the black-box model and optimize the generator accordingly. Adversarial examples generated by AdvGAN on different target models have high attack success rate under state-of-the-art defenses compared to other attacks. Our attack has placed the first with 92.76% accuracy on a public MNIST black-box attack challenge.