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In the study of high-dimensional data, it is often assumed that the data set possesses an underlying lower-dimensional structure. A practical model for this structure is an embedded compact manifold with boundary. Since the underlying manifold structure is typically unknown, identifying boundary points from the data distributed on the manifold is crucial for various applications. In this work, we propose a method for detecting boundary points inspired by the widely used locally linear embedding algorithm. We implement this method using two nearest neighborhood search schemes: the $\epsilon$-radius ball scheme and the $K$-nearest neighbor scheme. This algorithm incorporates the geometric information of the data structure, particularly through its close relation with the local covariance matrix. We discuss the selection the key parameter and analyze the algorithm through our exploration of the spectral properties of the local covariance matrix in both neighborhood search schemes. Furthermore, we demonstrate the algorithm's performance with simulated examples.

Reducing the inference latency of large language models (LLMs) is crucial, and speculative decoding (SD) stands out as one of the most effective techniques. Rather than letting the LLM generate all tokens directly, speculative decoding employs effective proxies to predict potential outputs, which are then verified by the LLM without compromising the generation quality. Yet, deploying SD in real online LLM serving systems (with continuous batching) does not always yield improvement -- under higher request rates or low speculation accuracy, it paradoxically increases latency. Furthermore, there is no best speculation length work for all workloads under different system loads. Based on the observations, we develop a dynamic framework SmartSpec. SmartSpec dynamically determines the best speculation length for each request (from 0, i.e., no speculation, to many tokens) -- hence the associated speculative execution costs -- based on a new metric called goodput, which characterizes the current observed load of the entire system and the speculation accuracy. We show that SmartSpec consistently reduces average request latency by up to 3.2x compared to non-speculative decoding baselines across different sizes of target models, draft models, request rates, and datasets. Moreover, SmartSpec can be applied to different styles of speculative decoding, including traditional, model-based approaches as well as model-free methods like prompt lookup and tree-style decoding.

Remote sensing shadow removal, which aims to recover contaminated surface information, is tricky since shadows typically display overwhelmingly low illumination intensities. In contrast, the infrared image is robust toward significant light changes, providing visual clues complementary to the visible image. Nevertheless, the existing methods ignore the collaboration between heterogeneous modalities, leading to undesired quality degradation. To fill this gap, we propose a weakly supervised shadow removal network with a spherical feature space, dubbed S2-ShadowNet, to explore the best of both worlds for visible and infrared modalities. Specifically, we employ a modal translation (visible-to-infrared) model to learn the cross-domain mapping, thus generating realistic infrared samples. Then, Swin Transformer is utilized to extract strong representational visible/infrared features. Simultaneously, the extracted features are mapped to the smooth spherical manifold, which alleviates the domain shift through regularization. Well-designed similarity loss and orthogonality loss are embedded into the spherical space, prompting the separation of private visible/infrared features and the alignment of shared visible/infrared features through constraints on both representation content and orientation. Such a manner encourages implicit reciprocity between modalities, thus providing a novel insight into shadow removal. Notably, ground truth is not available in practice, thus S2-ShadowNet is trained by cropping shadow and shadow-free patches from the shadow image itself, avoiding stereotypical and strict pair data acquisition. More importantly, we contribute a large-scale weakly supervised shadow removal benchmark, including 4000 shadow images with corresponding shadow masks.

Robust estimation of the essential matrix, which encodes the relative position and orientation of two cameras, is a fundamental step in structure from motion pipelines. Recent deep-based methods achieved accurate estimation by using complex network architectures that involve graphs, attention layers, and hard pruning steps. Here, we propose a simpler network architecture based on Deep Sets. Given a collection of point matches extracted from two images, our method identifies outlier point matches and models the displacement noise in inlier matches. A weighted DLT module uses these predictions to regress the essential matrix. Our network achieves accurate recovery that is superior to existing networks with significantly more complex architectures.

The inductive bias of the convolutional neural network (CNN) can be a strong prior for image restoration, which is known as the Deep Image Prior (DIP). Recently, DIP is utilized in unsupervised dynamic MRI reconstruction, which adopts a generative model from the latent space to the image space. However, existing methods usually use a pyramid-shaped CNN generator shared by all frames, embedding the temporal modeling within the latent space, which may hamper the model expression capability. In this work, we propose a novel scheme for dynamic MRI representation, named ``Graph Image Prior'' (GIP). GIP adopts a two-stage generative network in a new modeling methodology, which first employs independent CNNs to recover the image structure for each frame, and then exploits the spatio-temporal correlations within the feature space parameterized by a graph model. A graph convolutional network is utilized for feature fusion and dynamic image generation. In addition, we devise an ADMM algorithm to alternately optimize the images and the network parameters to improve the reconstruction performance. Experiments were conducted on cardiac cine MRI reconstruction, which demonstrate that GIP outperforms compressed sensing methods and other DIP-based unsupervised methods, significantly reducing the performance gap with state-of-the-art supervised algorithms. Moreover, GIP displays superior generalization ability when transferred to a different reconstruction setting, without the need for any additional data.

The performance of decision policies and prediction models often deteriorates when applied to environments different from the ones seen during training. To ensure reliable operation, we analyze the stability of a system under distribution shift, which is defined as the smallest change in the underlying environment that causes the system's performance to deteriorate beyond a permissible threshold. In contrast to standard tail risk measures and distributionally robust losses that require the specification of a plausible magnitude of distribution shift, the stability measure is defined in terms of a more intuitive quantity: the level of acceptable performance degradation. We develop a minimax optimal estimator of stability and analyze its convergence rate, which exhibits a fundamental phase shift behavior. Our characterization of the minimax convergence rate shows that evaluating stability against large performance degradation incurs a statistical cost. Empirically, we demonstrate the practical utility of our stability framework by using it to compare system designs on problems where robustness to distribution shift is critical.

Molecular discovery, when formulated as an optimization problem, presents significant computational challenges because optimization objectives can be non-differentiable. Evolutionary Algorithms (EAs), often used to optimize black-box objectives in molecular discovery, traverse chemical space by performing random mutations and crossovers, leading to a large number of expensive objective evaluations. In this work, we ameliorate this shortcoming by incorporating chemistry-aware Large Language Models (LLMs) into EAs. Namely, we redesign crossover and mutation operations in EAs using LLMs trained on large corpora of chemical information. We perform extensive empirical studies on both commercial and open-source models on multiple tasks involving property optimization, molecular rediscovery, and structure-based drug design, demonstrating that the joint usage of LLMs with EAs yields superior performance over all baseline models across single- and multi-objective settings. We demonstrate that our algorithm improves both the quality of the final solution and convergence speed, thereby reducing the number of required objective evaluations. Our code is available at //github.com/zoom-wang112358/MOLLEO

Graph data contains rich node features and unique edge information, which have been applied across various domains, such as citation networks or recommendation systems. Graph Neural Networks (GNNs) are specialized for handling such data and have shown impressive performance in many applications. However, GNNs may contain of sensitive information and susceptible to privacy attacks. For example, link stealing is a type of attack in which attackers infer whether two nodes are linked or not. Previous link stealing attacks primarily relied on posterior probabilities from the target GNN model, neglecting the significance of node features. Additionally, variations in node classes across different datasets lead to different dimensions of posterior probabilities. The handling of these varying data dimensions posed a challenge in using a single model to effectively conduct link stealing attacks on different datasets. To address these challenges, we introduce Large Language Models (LLMs) to perform link stealing attacks on GNNs. LLMs can effectively integrate textual features and exhibit strong generalizability, enabling attacks to handle diverse data dimensions across various datasets. We design two distinct LLM prompts to effectively combine textual features and posterior probabilities of graph nodes. Through these designed prompts, we fine-tune the LLM to adapt to the link stealing attack task. Furthermore, we fine-tune the LLM using multiple datasets and enable the LLM to learn features from different datasets simultaneously. Experimental results show that our approach significantly enhances the performance of existing link stealing attack tasks in both white-box and black-box scenarios. Our method can execute link stealing attacks across different datasets using only a single model, making link stealing attacks more applicable to real-world scenarios.

We consider the problem of explaining the predictions of graph neural networks (GNNs), which otherwise are considered as black boxes. Existing methods invariably focus on explaining the importance of graph nodes or edges but ignore the substructures of graphs, which are more intuitive and human-intelligible. In this work, we propose a novel method, known as SubgraphX, to explain GNNs by identifying important subgraphs. Given a trained GNN model and an input graph, our SubgraphX explains its predictions by efficiently exploring different subgraphs with Monte Carlo tree search. To make the tree search more effective, we propose to use Shapley values as a measure of subgraph importance, which can also capture the interactions among different subgraphs. To expedite computations, we propose efficient approximation schemes to compute Shapley values for graph data. Our work represents the first attempt to explain GNNs via identifying subgraphs explicitly and directly. Experimental results show that our SubgraphX achieves significantly improved explanations, while keeping computations at a reasonable level.

Multi-relation Question Answering is a challenging task, due to the requirement of elaborated analysis on questions and reasoning over multiple fact triples in knowledge base. In this paper, we present a novel model called Interpretable Reasoning Network that employs an interpretable, hop-by-hop reasoning process for question answering. The model dynamically decides which part of an input question should be analyzed at each hop; predicts a relation that corresponds to the current parsed results; utilizes the predicted relation to update the question representation and the state of the reasoning process; and then drives the next-hop reasoning. Experiments show that our model yields state-of-the-art results on two datasets. More interestingly, the model can offer traceable and observable intermediate predictions for reasoning analysis and failure diagnosis, thereby allowing manual manipulation in predicting the final answer.