Knowledge graph reasoning plays a vital role in various applications and has garnered considerable attention. Recently, path-based methods have achieved impressive performance. However, they may face limitations stemming from constraints in message-passing neural networks, such as missing paths and information over-squashing. In this paper, we revisit the application of transformers for knowledge graph reasoning to address the constraints faced by path-based methods and propose a novel method KnowFormer.KnowFormer utilizes a transformer architecture to perform reasoning on knowledge graphs from the message-passing perspective, rather than reasoning by textual information like previous pretrained language model based methods. Specifically, we define the attention computation based on the query prototype of knowledge graph reasoning, facilitating convenient construction and efficient optimization. To incorporate structural information into the self-attention mechanism, we introduce structure-aware modules to calculate query, key, and value respectively. Additionally, we present an efficient attention computation method for better scalability. Experimental results demonstrate the superior performance of KnowFormer compared to prominent baseline methods on both transductive and inductive benchmarks.

Visual counterfactual explanation (CF) methods modify image concepts, e.g, shape, to change a prediction to a predefined outcome while closely resembling the original query image. Unlike self-explainable models (SEMs) and heatmap techniques, they grant users the ability to examine hypothetical "what-if" scenarios. Previous CF methods either entail post-hoc training, limiting the balance between transparency and CF quality, or demand optimization during inference. To bridge the gap between transparent SEMs and CF methods, we introduce the GdVAE, a self-explainable model based on a conditional variational autoencoder (CVAE), featuring a Gaussian discriminant analysis (GDA) classifier and integrated CF explanations. Full transparency is achieved through a generative classifier that leverages class-specific prototypes for the downstream task and a closed-form solution for CFs in the latent space. The consistency of CFs is improved by regularizing the latent space with the explainer function. Extensive comparisons with existing approaches affirm the effectiveness of our method in producing high-quality CF explanations while preserving transparency. Code and models are public.

Clustering algorithms rely on complex optimisation processes that may be difficult to comprehend, especially for individuals who lack technical expertise. While many explainable artificial intelligence techniques exist for supervised machine learning, unsupervised learning -- and clustering in particular -- has been largely neglected. To complicate matters further, the notion of a ``true'' cluster is inherently challenging to define. These facets of unsupervised learning and its explainability make it difficult to foster trust in such methods and curtail their adoption. To address these challenges, we propose a new, model-agnostic technique for explaining clustering algorithms with counterfactual statements. Our approach relies on a novel soft-scoring method that captures the spatial information utilised by clustering models. It builds upon a state-of-the-art Bayesian counterfactual generator for supervised learning to deliver high-quality explanations. We evaluate its performance on five datasets and two clustering algorithms, and demonstrate that introducing soft scores to guide counterfactual search significantly improves the results.

Recent years have seen significant growth of quantum technologies, and specifically quantum sensing, both in terms of the capabilities of advanced platforms and their applications. One of the leading platforms in this context is nitrogen-vacancy (NV) color centers in diamond, providing versatile, high-sensitivity, and high-resolution magnetic sensing. Nevertheless, current schemes for spin resonance magnetic sensing (as applied by NV quantum sensing) suffer from tradeoffs associated with sensitivity, dynamic range, and bandwidth. Here we address this issue, and implement machine learning tools to enhance NV magnetic sensing in terms of the sensitivity/bandwidth tradeoff in large dynamic range scenarios. We experimentally demonstrate this new approach, reaching an improvement in the relevant figure of merit by a factor of up to 5. Our results promote quantum machine learning protocols for sensing applications towards more feasible and efficient quantum technologies.

Spatial multi-modal omics technology, highlighted by Nature Methods as an advanced biological technique in 2023, plays a critical role in resolving biological regulatory processes with spatial context. Recently, graph neural networks based on K-nearest neighbor (KNN) graphs have gained prominence in spatial multi-modal omics methods due to their ability to model semantic relations between sequencing spots. However, the fixed KNN graph fails to capture the latent semantic relations hidden by the inevitable data perturbations during the biological sequencing process, resulting in the loss of semantic information. In addition, the common lack of spot annotation and class number priors in practice further hinders the optimization of spatial multi-modal omics models. Here, we propose a novel spatial multi-modal omics resolved framework, termed PRototype-Aware Graph Adaptative Aggregation for Spatial Multi-modal Omics Analysis (PRAGA). PRAGA constructs a dynamic graph to capture latent semantic relations and comprehensively integrate spatial information and feature semantics. The learnable graph structure can also denoise perturbations by learning cross-modal knowledge. Moreover, a dynamic prototype contrastive learning is proposed based on the dynamic adaptability of Bayesian Gaussian Mixture Models to optimize the multi-modal omics representations for unknown biological priors. Quantitative and qualitative experiments on simulated and real datasets with 7 competing methods demonstrate the superior performance of PRAGA.

Vision Transformers (ViT) are current high-performance models of choice for various vision applications. Recent developments have given rise to biologically inspired spiking transformers that thrive in ultra-low power operations on neuromorphic hardware, however, without fully unlocking the potential of spiking neural networks. We introduce DS2TA, a Denoising Spiking transformer with attenuated SpatioTemporal Attention, designed specifically for vision applications. DS2TA introduces a new spiking attenuated spatiotemporal attention mechanism that considers input firing correlations occurring in both time and space, thereby fully harnessing the computational power of spiking neurons at the core of the transformer architecture. Importantly, DS2TA facilitates parameter-efficient spatiotemporal attention computation without introducing extra weights. DS2TA employs efficient hashmap-based nonlinear spiking attention denoisers to enhance the robustness and expressive power of spiking attention maps. DS2TA demonstrates state-of-the-art performances on several widely adopted static image and dynamic neuromorphic datasets. Operated over 4 time steps, DS2TA achieves 94.92% top-1 accuracy on CIFAR10 and 77.47% top-1 accuracy on CIFAR100, as well as 79.1% and 94.44% on CIFAR10-DVS and DVS-Gesture using 10 time steps.

Early diagnosis and intervention for Autism Spectrum Disorder (ASD) has been shown to significantly improve the quality of life of autistic individuals. However, diagnostics methods for ASD rely on assessments based on clinical presentation that are prone to bias and can be challenging to arrive at an early diagnosis. There is a need for objective biomarkers of ASD which can help improve diagnostic accuracy. Deep learning (DL) has achieved outstanding performance in diagnosing diseases and conditions from medical imaging data. Extensive research has been conducted on creating models that classify ASD using resting-state functional Magnetic Resonance Imaging (fMRI) data. However, existing models lack interpretability. This research aims to improve the accuracy and interpretability of ASD diagnosis by creating a DL model that can not only accurately classify ASD but also provide explainable insights into its working. The dataset used is a preprocessed version of the Autism Brain Imaging Data Exchange (ABIDE) with 884 samples. Our findings show a model that can accurately classify ASD and highlight critical brain regions differing between ASD and typical controls, with potential implications for early diagnosis and understanding of the neural basis of ASD. These findings are validated by studies in the literature that use different datasets and modalities, confirming that the model actually learned characteristics of ASD and not just the dataset. This study advances the field of explainable AI in medical imaging by providing a robust and interpretable model, thereby contributing to a future with objective and reliable ASD diagnostics.

Designing a useful feature map for a quantum kernel is a critical task when attempting to achieve an advantage over classical machine learning models. The choice of circuit architecture, i.e. how feature-dependent gates should be interwoven with other gates is a relatively unexplored problem and becomes very important when using a model of quantum kernels called Quantum Embedding Kernels (QEK). We study and categorize various architectural patterns in QEKs and show that existing architectural styles do not behave as the literature supposes. We also produce a novel alternative architecture based on the old ones and show that it performs equally well while containing fewer gates than its older counterparts.

High-level synthesis (HLS) is an automated design process that transforms high-level code into hardware designs, enabling the rapid development of hardware accelerators. HLS relies on pragmas, which are directives inserted into the source code to guide the synthesis process, and pragmas have various settings and values that significantly impact the resulting hardware design. State-of-the-art ML-based HLS methods, such as HARP, first train a deep learning model, typically based on graph neural networks (GNNs) applied to graph-based representations of the source code and pragmas. They then perform design space exploration (DSE) to explore the pragma design space, rank candidate designs using the model, and return the top designs. However, traditional DSE methods face challenges due to the highly nonlinear relationship between pragma settings and performance metrics, along with complex interactions between pragmas that affect performance in non-obvious ways. To address these challenges, we propose compareXplore, a novel approach that learns to compare hardware designs for effective HLS optimization. CompareXplore introduces a hybrid loss function that combines pairwise preference learning with pointwise performance prediction, enabling the model to capture both relative preferences and absolute performance. Moreover, we introduce a novel node difference attention module that focuses on the most informative differences between designs, enabling the model to identify critical pragmas impacting performance. CompareXplore adopts a two-stage DSE, where a pointwise prediction model is used for the initial design pruning, followed by a pairwise comparison stage for precise performance verification. In extensive experiments, compareXplore achieves significant improvements in ranking metrics and generates high-quality HLS results for the selected designs, outperforming the existing SOTA method.

Since the publication of CLIP, the approach of using InfoNCE loss for contrastive pre-training has become widely popular for bridging two or more modalities. Despite its wide adoption, CLIP's original design choices of L2 normalization and cosine similarity logit have rarely been revisited. We have systematically experimented with alternative geometries and softmax logits for language-image pre-training and identified that variants with intuitive Euclidean geometry, Euclidean CLIP (EuCLIP), match or exceed the performance of CLIP and support hierarchical relationships at least as well as more complicated hyperbolic alternative.