Mass spectra, which are agglomerations of ionized fragments from targeted molecules, play a crucial role across various fields for the identification of molecular structures. A prevalent analysis method involves spectral library searches,where unknown spectra are cross-referenced with a database. The effectiveness of such search-based approaches, however, is restricted by the scope of the existing mass spectra database, underscoring the need to expand the database via mass spectra prediction. In this research, we propose the Motif-based Mass Spectrum Prediction Network (MoMS-Net), a system that predicts mass spectra using the information derived from structural motifs and the implementation of Graph Neural Networks (GNNs). We have tested our model across diverse mass spectra and have observed its superiority over other existing models. MoMS-Net considers substructure at the graph level, which facilitates the incorporation of long-range dependencies while using less memory compared to the graph transformer model.
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Object-centric representations using slots have shown the advances towards efficient, flexible and interpretable abstraction from low-level perceptual features in a compositional scene. Current approaches randomize the initial state of slots followed by an iterative refinement. As we show in this paper, the random slot initialization significantly affects the accuracy of the final slot prediction. Moreover, current approaches require a predetermined number of slots from prior knowledge of the data, which limits the applicability in the real world. In our work, we initialize the slot representations with clustering algorithms conditioned on the perceptual input features. This requires an additional layer in the architecture to initialize the slots given the identified clusters. We design permutation invariant and permutation equivariant versions of this layer to enable the exchangeable slot representations after clustering. Additionally, we employ mean-shift clustering to automatically identify the number of slots for a given scene. We evaluate our method on object discovery and novel view synthesis tasks with various datasets. The results show that our method outperforms prior works consistently, especially for complex scenes.
Detecting stereotypes and biases in Large Language Models (LLMs) can enhance fairness and reduce adverse impacts on individuals or groups when these LLMs are applied. However, the majority of existing methods focus on measuring the model's preference towards sentences containing biases and stereotypes within datasets, which lacks interpretability and cannot detect implicit biases and stereotypes in the real world. To address this gap, this paper introduces a four-stage framework to directly evaluate stereotypes and biases in the generated content of LLMs, including direct inquiry testing, serial or adapted story testing, implicit association testing, and unknown situation testing. Additionally, the paper proposes multi-dimensional evaluation metrics and explainable zero-shot prompts for automated evaluation. Using the education sector as a case study, we constructed the Edu-FairBench based on the four-stage framework, which encompasses 12,632 open-ended questions covering nine sensitive factors and 26 educational scenarios. Experimental results reveal varying degrees of stereotypes and biases in five LLMs evaluated on Edu-FairBench. Moreover, the results of our proposed automated evaluation method have shown a high correlation with human annotations.
The rhythm of synthetic speech is usually too smooth, which causes that the fundamental frequency (F0) of synthetic speech is significantly different from that of real speech. It is expected that the F0 feature contains the discriminative information for the fake speech detection (FSD) task. In this paper, we propose a novel F0 subband for FSD. In addition, to effectively model the F0 subband so as to improve the performance of FSD, the spatial reconstructed local attention Res2Net (SR-LA Res2Net) is proposed. Specifically, Res2Net is used as a backbone network to obtain multiscale information, and enhanced with a spatial reconstruction mechanism to avoid losing important information when the channel group is constantly superimposed. In addition, local attention is designed to make the model focus on the local information of the F0 subband. Experimental results on the ASVspoof 2019 LA dataset show that our proposed method obtains an equal error rate (EER) of 0.47% and a minimum tandem detection cost function (min t-DCF) of 0.0159, achieving the state-of-the-art performance among all of the single systems.
Accurate segmentation of topological tubular structures, such as blood vessels and roads, is crucial in various fields, ensuring accuracy and efficiency in downstream tasks. However, many factors complicate the task, including thin local structures and variable global morphologies. In this work, we note the specificity of tubular structures and use this knowledge to guide our DSCNet to simultaneously enhance perception in three stages: feature extraction, feature fusion, and loss constraint. First, we propose a dynamic snake convolution to accurately capture the features of tubular structures by adaptively focusing on slender and tortuous local structures. Subsequently, we propose a multi-view feature fusion strategy to complement the attention to features from multiple perspectives during feature fusion, ensuring the retention of important information from different global morphologies. Finally, a continuity constraint loss function, based on persistent homology, is proposed to constrain the topological continuity of the segmentation better. Experiments on 2D and 3D datasets show that our DSCNet provides better accuracy and continuity on the tubular structure segmentation task compared with several methods. Our codes will be publicly available.
Pearl's do calculus is a complete axiomatic approach to learn the identifiable causal effects from observational data. When such an effect is not identifiable, it is necessary to perform a collection of often costly interventions in the system to learn the causal effect. In this work, we consider the problem of designing the collection of interventions with the minimum cost to identify the desired effect. First, we prove that this problem is NP-hard, and subsequently propose an algorithm that can either find the optimal solution or a logarithmic-factor approximation of it. This is done by establishing a connection between our problem and the minimum hitting set problem. Additionally, we propose several polynomial-time heuristic algorithms to tackle the computational complexity of the problem. Although these algorithms could potentially stumble on sub-optimal solutions, our simulations show that they achieve small regrets on random graphs.
Batched linear solvers play a vital role in computational sciences, especially in the fields of plasma physics and combustion simulations. With the imminent deployment of the Aurora Supercomputer and other upcoming systems equipped with Intel GPUs, there is a compelling demand to expand the capabilities of these solvers for Intel GPU architectures. In this paper, we present our efforts in porting and optimizing the batched iterative solvers on Intel GPUs using the SYCL programming model. The SYCL-based implementation exhibits impressive performance and scalability on the Intel GPU Max 1550s (Ponte Vecchio GPUs). The solvers outperform our previous CUDA implementation on NVIDIA H100 GPUs by an average of 2.4x for the PeleLM application inputs. The batched solvers are ready for production use in real-world scientific applications through the Ginkgo library.
Graph Convolutional Networks (GCNs) have been widely applied in various fields due to their significant power on processing graph-structured data. Typical GCN and its variants work under a homophily assumption (i.e., nodes with same class are prone to connect to each other), while ignoring the heterophily which exists in many real-world networks (i.e., nodes with different classes tend to form edges). Existing methods deal with heterophily by mainly aggregating higher-order neighborhoods or combing the immediate representations, which leads to noise and irrelevant information in the result. But these methods did not change the propagation mechanism which works under homophily assumption (that is a fundamental part of GCNs). This makes it difficult to distinguish the representation of nodes from different classes. To address this problem, in this paper we design a novel propagation mechanism, which can automatically change the propagation and aggregation process according to homophily or heterophily between node pairs. To adaptively learn the propagation process, we introduce two measurements of homophily degree between node pairs, which is learned based on topological and attribute information, respectively. Then we incorporate the learnable homophily degree into the graph convolution framework, which is trained in an end-to-end schema, enabling it to go beyond the assumption of homophily. More importantly, we theoretically prove that our model can constrain the similarity of representations between nodes according to their homophily degree. Experiments on seven real-world datasets demonstrate that this new approach outperforms the state-of-the-art methods under heterophily or low homophily, and gains competitive performance under homophily.
Owing to effective and flexible data acquisition, unmanned aerial vehicle (UAV) has recently become a hotspot across the fields of computer vision (CV) and remote sensing (RS). Inspired by recent success of deep learning (DL), many advanced object detection and tracking approaches have been widely applied to various UAV-related tasks, such as environmental monitoring, precision agriculture, traffic management. This paper provides a comprehensive survey on the research progress and prospects of DL-based UAV object detection and tracking methods. More specifically, we first outline the challenges, statistics of existing methods, and provide solutions from the perspectives of DL-based models in three research topics: object detection from the image, object detection from the video, and object tracking from the video. Open datasets related to UAV-dominated object detection and tracking are exhausted, and four benchmark datasets are employed for performance evaluation using some state-of-the-art methods. Finally, prospects and considerations for the future work are discussed and summarized. It is expected that this survey can facilitate those researchers who come from remote sensing field with an overview of DL-based UAV object detection and tracking methods, along with some thoughts on their further developments.
The recent proliferation of knowledge graphs (KGs) coupled with incomplete or partial information, in the form of missing relations (links) between entities, has fueled a lot of research on knowledge base completion (also known as relation prediction). Several recent works suggest that convolutional neural network (CNN) based models generate richer and more expressive feature embeddings and hence also perform well on relation prediction. However, we observe that these KG embeddings treat triples independently and thus fail to cover the complex and hidden information that is inherently implicit in the local neighborhood surrounding a triple. To this effect, our paper proposes a novel attention based feature embedding that captures both entity and relation features in any given entity's neighborhood. Additionally, we also encapsulate relation clusters and multihop relations in our model. Our empirical study offers insights into the efficacy of our attention based model and we show marked performance gains in comparison to state of the art methods on all datasets.
Object tracking is challenging as target objects often undergo drastic appearance changes over time. Recently, adaptive correlation filters have been successfully applied to object tracking. However, tracking algorithms relying on highly adaptive correlation filters are prone to drift due to noisy updates. Moreover, as these algorithms do not maintain long-term memory of target appearance, they cannot recover from tracking failures caused by heavy occlusion or target disappearance in the camera view. In this paper, we propose to learn multiple adaptive correlation filters with both long-term and short-term memory of target appearance for robust object tracking. First, we learn a kernelized correlation filter with an aggressive learning rate for locating target objects precisely. We take into account the appropriate size of surrounding context and the feature representations. Second, we learn a correlation filter over a feature pyramid centered at the estimated target position for predicting scale changes. Third, we learn a complementary correlation filter with a conservative learning rate to maintain long-term memory of target appearance. We use the output responses of this long-term filter to determine if tracking failure occurs. In the case of tracking failures, we apply an incrementally learned detector to recover the target position in a sliding window fashion. Extensive experimental results on large-scale benchmark datasets demonstrate that the proposed algorithm performs favorably against the state-of-the-art methods in terms of efficiency, accuracy, and robustness.
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