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Molecular Property Prediction (MPP) task involves predicting biochemical properties based on molecular features, such as molecular graph structures, contributing to the discovery of lead compounds in drug development. To address data scarcity and imbalance in MPP, some studies have adopted Graph Neural Networks (GNN) as an encoder to extract commonalities from molecular graphs. However, these approaches often use a separate predictor for each task, neglecting the shared characteristics among predictors corresponding to different tasks. In response to this limitation, we introduce the GNN-MoCE architecture. It employs the Mixture of Collaborative Experts (MoCE) as predictors, exploiting task commonalities while confronting the homogeneity issue in the expert pool and the decision dominance dilemma within the expert group. To enhance expert diversity for collaboration among all experts, the Expert-Specific Projection method is proposed to assign a unique projection perspective to each expert. To balance decision-making influence for collaboration within the expert group, the Expert-Specific Loss is presented to integrate individual expert loss into the weighted decision loss of the group for more equitable training. Benefiting from the enhancements of MoCE in expert creation, dynamic expert group formation, and experts' collaboration, our model demonstrates superior performance over traditional methods on 24 MPP datasets, especially in tasks with limited data or high imbalance.

The detection of heterogeneous mental disorders based on brain readouts remains challenging due to the complexity of symptoms and the absence of reliable biomarkers. This paper introduces CAM (Cortical Anomaly Detection through Masked Image Modeling), a novel self-supervised framework designed for the unsupervised detection of complex brain disorders using cortical surface features. We employ this framework for the detection of individuals on the psychotic spectrum and demonstrate its capabilities compared to state-ofthe-art methods, achieving an AUC of 0.696 for Schizoaffective and 0.769 for Schizophreniform, without the need for any labels. Furthermore, the analysis of atypical cortical regions includes Pars Triangularis and several frontal areas, often implicated in schizophrenia, provide further confidence in our approach. Altogether, we demonstrate a scalable approach for anomaly detection of complex brain disorders based on cortical abnormalities.

Early detection of anomalies in medical images such as brain MRI is highly relevant for diagnosis and treatment of many conditions. Supervised machine learning methods are limited to a small number of pathologies where there is good availability of labeled data. In contrast, unsupervised anomaly detection (UAD) has the potential to identify a broader spectrum of anomalies by spotting deviations from normal patterns. Our research demonstrates that existing state-of-the-art UAD approaches do not generalise well to diverse types of anomalies in realistic multi-modal MR data. To overcome this, we introduce a new UAD method named Aggregated Normative Diffusion (ANDi). ANDi operates by aggregating differences between predicted denoising steps and ground truth backwards transitions in Denoising Diffusion Probabilistic Models (DDPMs) that have been trained on pyramidal Gaussian noise. We validate ANDi against three recent UAD baselines, and across three diverse brain MRI datasets. We show that ANDi, in some cases, substantially surpasses these baselines and shows increased robustness to varying types of anomalies. Particularly in detecting multiple sclerosis (MS) lesions, ANDi achieves improvements of up to 178% in terms of AUPRC.

Melody harmonization, which involves generating a chord progression that complements a user-provided melody, continues to pose a significant challenge. A chord progression must not only be in harmony with the melody, but also interdependent on its rhythmic pattern. While previous neural network-based systems have been successful in producing chord progressions for given melodies, they have not adequately addressed controllable melody harmonization, nor have they focused on generating harmonic rhythms with flexibility in the rates or patterns of chord changes. This paper presents AutoHarmonizer, a novel system for harmonic density-controllable melody harmonization with such a flexible harmonic rhythm. AutoHarmonizer is equipped with an extensive vocabulary of 1,462 chord types and can generate chord progressions that vary in harmonic density for a given melody. Experimental results indicate that the AutoHarmonizer-generated chord progressions exhibit a diverse range of harmonic rhythms and that the system's controllable harmonic density is effective.

Medical image segmentation plays a crucial role in various healthcare applications, enabling accurate diagnosis, treatment planning, and disease monitoring. In recent years, Vision Transformers (ViTs) have emerged as a promising technique for addressing the challenges in medical image segmentation. In medical images, structures are usually highly interconnected and globally distributed. ViTs utilize their multi-scale attention mechanism to model the long-range relationships in the images. However, they do lack image-related inductive bias and translational invariance, potentially impacting their performance. Recently, researchers have come up with various ViT-based approaches that incorporate CNNs in their architectures, known as Hybrid Vision Transformers (HVTs) to capture local correlation in addition to the global information in the images. This survey paper provides a detailed review of the recent advancements in ViTs and HVTs for medical image segmentation. Along with the categorization of ViT and HVT-based medical image segmentation approaches we also present a detailed overview of their real-time applications in several medical image modalities. This survey may serve as a valuable resource for researchers, healthcare practitioners, and students in understanding the state-of-the-art approaches for ViT-based medical image segmentation.

Myocarditis is a significant cardiovascular disease (CVD) that poses a threat to the health of many individuals by causing damage to the myocardium. The occurrence of microbes and viruses, including the likes of HIV, plays a crucial role in the development of myocarditis disease (MCD). The images produced during cardiac magnetic resonance imaging (CMRI) scans are low contrast, which can make it challenging to diagnose cardiovascular diseases. In other hand, checking numerous CMRI slices for each CVD patient can be a challenging task for medical doctors. To overcome the existing challenges, researchers have suggested the use of artificial intelligence (AI)-based computer-aided diagnosis systems (CADS). The presented paper outlines a CADS for the detection of MCD from CMR images, utilizing deep learning (DL) methods. The proposed CADS consists of several steps, including dataset, preprocessing, feature extraction, classification, and post-processing. First, the Z-Alizadeh dataset was selected for the experiments. Subsequently, the CMR images underwent various preprocessing steps, including denoising, resizing, as well as data augmentation (DA) via CutMix and MixUp techniques. In the following, the most current deep pre-trained and transformer models are used for feature extraction and classification on the CMR images. The findings of our study reveal that transformer models exhibit superior performance in detecting MCD as opposed to pre-trained architectures. In terms of DL architectures, the Turbulence Neural Transformer (TNT) model exhibited impressive accuracy, reaching 99.73% utilizing a 10-fold cross-validation approach. Additionally, to pinpoint areas of suspicion for MCD in CMRI images, the Explainable-based Grad Cam method was employed.

Large language models of code (Code-LLMs) have recently brought tremendous advances to code completion, a fundamental feature of programming assistance and code intelligence. However, most existing works ignore the possible presence of bugs in the code context for generation, which are inevitable in software development. Therefore, we introduce and study the buggy-code completion problem, inspired by the realistic scenario of real-time code suggestion where the code context contains potential bugs -- anti-patterns that can become bugs in the completed program. To systematically study the task, we introduce two datasets: one with synthetic bugs derived from semantics-altering operator changes (buggy-HumanEval) and one with realistic bugs derived from user submissions to coding problems (buggy-FixEval). We find that the presence of potential bugs significantly degrades the generation performance of the high-performing Code-LLMs. For instance, the passing rates of CODEGEN-2B-MONO on test cases of buggy-HumanEval drop more than 50% given a single potential bug in the context. Finally, we investigate several post-hoc methods for mitigating the adverse effect of potential bugs and find that there remains a significant gap in post-mitigation performance.

Understanding causality helps to structure interventions to achieve specific goals and enables predictions under interventions. With the growing importance of learning causal relationships, causal discovery tasks have transitioned from using traditional methods to infer potential causal structures from observational data to the field of pattern recognition involved in deep learning. The rapid accumulation of massive data promotes the emergence of causal search methods with brilliant scalability. Existing summaries of causal discovery methods mainly focus on traditional methods based on constraints, scores and FCMs, there is a lack of perfect sorting and elaboration for deep learning-based methods, also lacking some considers and exploration of causal discovery methods from the perspective of variable paradigms. Therefore, we divide the possible causal discovery tasks into three types according to the variable paradigm and give the definitions of the three tasks respectively, define and instantiate the relevant datasets for each task and the final causal model constructed at the same time, then reviews the main existing causal discovery methods for different tasks. Finally, we propose some roadmaps from different perspectives for the current research gaps in the field of causal discovery and point out future research directions.

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.

While it is nearly effortless for humans to quickly assess the perceptual similarity between two images, the underlying processes are thought to be quite complex. Despite this, the most widely used perceptual metrics today, such as PSNR and SSIM, are simple, shallow functions, and fail to account for many nuances of human perception. Recently, the deep learning community has found that features of the VGG network trained on the ImageNet classification task has been remarkably useful as a training loss for image synthesis. But how perceptual are these so-called "perceptual losses"? What elements are critical for their success? To answer these questions, we introduce a new Full Reference Image Quality Assessment (FR-IQA) dataset of perceptual human judgments, orders of magnitude larger than previous datasets. We systematically evaluate deep features across different architectures and tasks and compare them with classic metrics. We find that deep features outperform all previous metrics by huge margins. More surprisingly, this result is not restricted to ImageNet-trained VGG features, but holds across different deep architectures and levels of supervision (supervised, self-supervised, or even unsupervised). Our results suggest that perceptual similarity is an emergent property shared across deep visual representations.