Cavities on the structures of proteins are formed due to interaction between proteins and some small molecules, known as ligands. These are basically the locations where ligands bind with proteins. Actual detection of such locations is all-important to succeed in the entire drug design process. This study proposes a Voronoi Tessellation based novel cavity detection model that is used to detect cavities on the structure of proteins. As the atom space of protein structure is dense and of large volumes and the DBSCAN (Density Based Spatial Clustering of Applications with Noise) algorithm can handle such type of data very well as well as it is not mandatory to have knowledge about the numbers of clusters (cavities) in data as priori in this algorithm, this study proposes to implement the proposed algorithm with the DBSCAN algorithm.

Representing and quantifying Minimal Residual Disease (MRD) in Acute Myeloid Leukemia (AML), a type of cancer that affects the blood and bone marrow, is essential in the prognosis and follow-up of AML patients. As traditional cytological analysis cannot detect leukemia cells below 5\%, the analysis of flow cytometry dataset is expected to provide more reliable results. In this paper, we explore statistical learning methods based on optimal transport (OT) to achieve a relevant low-dimensional representation of multi-patient flow cytometry measurements (FCM) datasets considered as high-dimensional probability distributions. Using the framework of OT, we justify the use of the K-means algorithm for dimensionality reduction of multiple large-scale point clouds through mean measure quantization by merging all the data into a single point cloud. After this quantization step, the visualization of the intra and inter-patients FCM variability is carried out by embedding low-dimensional quantized probability measures into a linear space using either Wasserstein Principal Component Analysis (PCA) through linearized OT or log-ratio PCA of compositional data. Using a publicly available FCM dataset and a FCM dataset from Bordeaux University Hospital, we demonstrate the benefits of our approach over the popular kernel mean embedding technique for statistical learning from multiple high-dimensional probability distributions. We also highlight the usefulness of our methodology for low-dimensional projection and clustering patient measurements according to their level of MRD in AML from FCM. In particular, our OT-based approach allows a relevant and informative two-dimensional representation of the results of the FlowSom algorithm, a state-of-the-art method for the detection of MRD in AML using multi-patient FCM.

High-dimensional single-cell data poses significant challenges in identifying underlying biological patterns due to the complexity and heterogeneity of cellular states. We propose a comprehensive gene-cell dependency visualization via unsupervised clustering, Growing Hierarchical Self-Organizing Map (GHSOM), specifically designed for analyzing high-dimensional single-cell data like single-cell sequencing and CRISPR screens. GHSOM is applied to cluster samples in a hierarchical structure such that the self-growth structure of clusters satisfies the required variations between and within. We propose a novel Significant Attributes Identification Algorithm to identify features that distinguish clusters. This algorithm pinpoints attributes with minimal variation within a cluster but substantial variation between clusters. These key attributes can then be used for targeted data retrieval and downstream analysis. Furthermore, we present two innovative visualization tools: Cluster Feature Map and Cluster Distribution Map. The Cluster Feature Map highlights the distribution of specific features across the hierarchical structure of GHSOM clusters. This allows for rapid visual assessment of cluster uniqueness based on chosen features. The Cluster Distribution Map depicts leaf clusters as circles on the GHSOM grid, with circle size reflecting cluster data size and color customizable to visualize features like cell type or other attributes. We apply our analysis to three single-cell datasets and one CRISPR dataset (cell-gene database) and evaluate clustering methods with internal and external CH and ARI scores. GHSOM performs well, being the best performer in internal evaluation (CH=4.2). In external evaluation, GHSOM has the third-best performance of all methods.

Multi-relational graph clustering has demonstrated remarkable success in uncovering underlying patterns in complex networks. Representative methods manage to align different views motivated by advances in contrastive learning. Our empirical study finds the pervasive presence of imbalance in real-world graphs, which is in principle contradictory to the motivation of alignment. In this paper, we first propose a novel metric, the Aggregation Class Distance, to empirically quantify structural disparities among different graphs. To address the challenge of view imbalance, we propose Balanced Multi-Relational Graph Clustering (BMGC), comprising unsupervised dominant view mining and dual signals guided representation learning. It dynamically mines the dominant view throughout the training process, synergistically improving clustering performance with representation learning. Theoretical analysis ensures the effectiveness of dominant view mining. Extensive experiments and in-depth analysis on real-world and synthetic datasets showcase that BMGC achieves state-of-the-art performance, underscoring its superiority in addressing the view imbalance inherent in multi-relational graphs. The source code and datasets are available at https://github.com/zxlearningdeep/BMGC.

Social event detection refers to extracting relevant message clusters from social media data streams to represent specific events in the real world. Social event detection is important in numerous areas, such as opinion analysis, social safety, and decision-making. Most current methods are supervised and require access to large amounts of data. These methods need prior knowledge of the events and carry a high risk of leaking sensitive information in the messages, making them less applicable in open-world settings. Therefore, conducting unsupervised detection while fully utilizing the rich information in the messages and protecting data privacy remains a significant challenge. To this end, we propose a novel social event detection framework, ADP-SEMEvent, an unsupervised social event detection method that prioritizes privacy. Specifically, ADP-SEMEvent is divided into two stages, i.e., the construction stage of the private message graph and the clustering stage of the private message graph. In the first stage, an adaptive differential privacy approach is used to construct a private message graph. In this process, our method can adaptively apply differential privacy based on the events occurring each day in an open environment to maximize the use of the privacy budget. In the second stage, to address the reduction in data utility caused by noise, a novel 2-dimensional structural entropy minimization algorithm based on optimal subgraphs is used to detect events in the message graph. The highlight of this process is unsupervised and does not compromise differential privacy. Extensive experiments on two public datasets demonstrate that ADP-SEMEvent can achieve detection performance comparable to state-of-the-art methods while maintaining reasonable privacy budget parameters.

To enhance therapeutic outcomes from a pharmacological perspective, we propose MiranDa, designed for medication recommendation, which is the first actionable model capable of providing the estimated length of stay in hospitals (ELOS) as counterfactual outcomes that guide clinical practice and model training. In detail, MiranDa emulates the educational trajectory of doctors through two gradient-scaling phases shifted by ELOS: an Evidence-based Training Phase that utilizes supervised learning and a Therapeutic Optimization Phase grounds in reinforcement learning within the gradient space, explores optimal medications by perturbations from ELOS. Evaluation of the Medical Information Mart for Intensive Care III dataset and IV dataset, showcased the superior results of our model across five metrics, particularly in reducing the ELOS. Surprisingly, our model provides structural attributes of medication combinations proved in hyperbolic space and advocated "procedure-specific" medication combinations. These findings posit that MiranDa enhanced medication efficacy. Notably, our paradigm can be applied to nearly all medical tasks and those with information to evaluate predicted outcomes. The source code of the MiranDa model is available at https://github.com/azusakou/MiranDa.

We study the problem of estimating the means of well-separated mixtures when an adversary may add arbitrary outliers. While strong guarantees are available when the outlier fraction is significantly smaller than the minimum mixing weight, much less is known when outliers may crowd out low-weight clusters - a setting we refer to as list-decodable mixture learning (LD-ML). In this case, adversarial outliers can simulate additional spurious mixture components. Hence, if all means of the mixture must be recovered up to a small error in the output list, the list size needs to be larger than the number of (true) components. We propose an algorithm that obtains order-optimal error guarantees for each mixture mean with a minimal list-size overhead, significantly improving upon list-decodable mean estimation, the only existing method that is applicable for LD-ML. Although improvements are observed even when the mixture is non-separated, our algorithm achieves particularly strong guarantees when the mixture is separated: it can leverage the mixture structure to partially cluster the samples before carefully iterating a base learner for list-decodable mean estimation at different scales.

Feature selection poses a challenge in small-sample high-dimensional datasets, where the number of features exceeds the number of observations, as seen in microarray, gene expression, and medical datasets. There isn't a universally optimal feature selection method applicable to any data distribution, and as a result, the literature consistently endeavors to address this issue. One recent approach in feature selection is termed frequency-based feature selection. However, existing methods in this domain tend to overlook feature values, focusing solely on the distribution in the response variable. In response, this paper introduces the Distance-based Mutual Congestion (DMC) as a filter method that considers both the feature values and the distribution of observations in the response variable. DMC sorts the features of datasets, and the top 5% are retained and clustered by KMeans to mitigate multicollinearity. This is achieved by randomly selecting one feature from each cluster. The selected features form the feature space, and the search space for the Genetic Algorithm with Adaptive Rates (GAwAR) will be approximated using this feature space. GAwAR approximates the combination of the top 10 features that maximizes prediction accuracy within a wrapper scheme. To prevent premature convergence, GAwAR adaptively updates the crossover and mutation rates. The hybrid DMC-GAwAR is applicable to binary classification datasets, and experimental results demonstrate its superiority over some recent works. The implementation and corresponding data are available at https://github.com/hnematzadeh/DMC-GAwAR

We tackle the challenge of predicting models' Out-of-Distribution (OOD) performance using in-distribution (ID) measurements without requiring OOD data. Existing evaluations with "Effective Robustness", which use ID accuracy as an indicator of OOD accuracy, encounter limitations when models are trained with diverse supervision and distributions, such as class labels (Vision Models, VMs, on ImageNet) and textual descriptions (Visual-Language Models, VLMs, on LAION). VLMs often generalize better to OOD data than VMs despite having similar or lower ID performance. To improve the prediction of models' OOD performance from ID measurements, we introduce the Lowest Common Ancestor (LCA)-on-the-Line framework. This approach revisits the established concept of LCA distance, which measures the hierarchical distance between labels and predictions within a predefined class hierarchy, such as WordNet. We assess 75 models using ImageNet as the ID dataset and five significantly shifted OOD variants, uncovering a strong linear correlation between ID LCA distance and OOD top-1 accuracy. Our method provides a compelling alternative for understanding why VLMs tend to generalize better. Additionally, we propose a technique to construct a taxonomic hierarchy on any dataset using K-means clustering, demonstrating that LCA distance is robust to the constructed taxonomic hierarchy. Moreover, we demonstrate that aligning model predictions with class taxonomies, through soft labels or prompt engineering, can enhance model generalization. Open source code in our Project Page: https://elvishelvis.github.io/papers/lca/.

Parcellation of human cerebellar pathways is essential for advancing our understanding of the human brain. Existing diffusion MRI tractography parcellation methods have been successful in defining major cerebellar fibre tracts, while relying solely on fibre tract structure. However, each fibre tract may relay information related to multiple cognitive and motor functions of the cerebellum. Hence, it may be beneficial for parcellation to consider the potential importance of the fibre tracts for individual motor and cognitive functional performance measures. In this work, we propose a multimodal data-driven method for cerebellar pathway parcellation, which incorporates both measures of microstructure and connectivity, and measures of individual functional performance. Our method involves first training a multitask deep network to predict various cognitive and motor measures from a set of fibre tract structural features. The importance of each structural feature for predicting each functional measure is then computed, resulting in a set of structure-function saliency values that are clustered to parcellate cerebellar pathways. We refer to our method as Deep Multimodal Saliency Parcellation (DeepMSP), as it computes the saliency of structural measures for predicting cognitive and motor functional performance, with these saliencies being applied to the task of parcellation. Applying DeepMSP we found that it was feasible to identify multiple cerebellar pathway parcels with unique structure-function saliency patterns that were stable across training folds.