Effective feature selection is essential for high-dimensional data analysis and machine learning. Unsupervised feature selection (UFS) aims to simultaneously cluster data and identify the most discriminative features. Most existing UFS methods linearly project features into a pseudo-label space for clustering, but they suffer from two critical limitations: (1) an oversimplified linear mapping that fails to capture complex feature relationships, and (2) an assumption of uniform cluster distributions, ignoring outliers prevalent in real-world data. To address these issues, we propose the Robust Autoencoder-based Unsupervised Feature Selection (RAEUFS) model, which leverages a deep autoencoder to learn nonlinear feature representations while inherently improving robustness to outliers. We further develop an efficient optimization algorithm for RAEUFS. Extensive experiments demonstrate that our method outperforms state-of-the-art UFS approaches in both clean and outlier-contaminated data settings.

As the Relativistic Heavy Ion Collider (RHIC) at Brookhaven National Laboratory concludes 25 years of operation, preserving not only its vast data holdings ( 1 ExaByte) but also the embedded scientific knowledge becomes a critical priority. The RHIC Data and Analysis Preservation Plan (DAPP) introduces an AI-powered assistant system that provides natural language access to documentation, workflows, and software, with the aim of supporting reproducibility, education, and future discovery. Built upon Large Language Models using Retrieval-Augmented Generation and the Model Context Protocol, this assistant indexes structured and unstructured content from RHIC experiments and enables domain-adapted interaction. We report on the deployment, computational performance, ongoing multi-experiment integration, and architectural features designed for a sustainable and explainable long-term AI access. Our experience illustrates how modern AI/ML tools can transform the usability and discoverability of scientific legacy data. 1 Introduction.

Generative models capture the true distribution of data, yielding semantically rich representations. Denoising diffusion models (DDMs) exhibit superior generative capabilities, though efficient representation learning for them are lacking. In this work, we employ a multi-level denoising autoencoder framework to expand the representation capacity of DDMs, which introduces sequentially consistent Diffusion Transformers and an additional timestep-dependent encoder to acquire embedding representations on the denoising Markov chain through self-conditional diffusion learning. Intuitively, the encoder, conditioned on the entire diffusion process, compresses high-dimensional data into directional vectors in latent under different noise levels, facilitating the learning of image embeddings across all timesteps. To verify the semantic adequacy of embeddings generated through this approach, extensive experiments are conducted on various datasets, demonstrating that optimally learned embeddings by DDMs surpass state-of-the-art self-supervised representation learning methods in most cases, achieving remarkable discriminative semantic representation quality. Our work justifies that DDMs are not only suitable for generative tasks, but also potentially advantageous for general-purpose deep learning applications.

Time series data is one of the most ubiquitous data modalities existing in a diverse critical domains such as healthcare, seismology, manufacturing and energy. Recent years, there are increasing interest of the data mining community to develop time series deep learning models to pursue better performance. The models performance often evaluate by certain evaluation metrics such as RMSE, Accuracy, and F1-score. Yet time series data are often hard to interpret and are collected with unknown environmental factors, sensor configuration, latent physic mechanisms, and non-stationary evolving behavior. As a result, a model that is better on standard metric-based evaluation may not always perform better in real-world tasks. In this blue sky paper, we aim to explore the challenge that exists in the metric-based evaluation framework for time series data mining and propose a potential blue-sky idea -- developing a knowledge-discovery-based evaluation framework, which aims to effectively utilize domain-expertise knowledge to evaluate a model. We demonstrate that an evidence-seeking explanation can potentially have stronger persuasive power than metric-based evaluation and obtain better generalization ability for time series data mining tasks.

The proliferation of edge devices has dramatically increased the generation of multivariate time-series (MVTS) data, essential for applications from healthcare to smart cities. Such data streams, however, are vulnerable to anomalies that signal crucial problems like system failures or security incidents. Traditional MVTS anomaly detection methods, encompassing statistical and centralized machine learning approaches, struggle with the heterogeneity, variability, and privacy concerns of large-scale, distributed environments. In response, we introduce FedKO, a novel unsupervised Federated Learning framework that leverages the linear predictive capabilities of Koopman operator theory along with the dynamic adaptability of Reservoir Computing. This enables effective spatiotemporal processing and privacy preservation for MVTS data. FedKO is formulated as a bi-level optimization problem, utilizing a specific federated algorithm to explore a shared Reservoir-Koopman model across diverse datasets. Such a model is then deployable on edge devices for efficient detection of anomalies in local MVTS streams. Experimental results across various datasets showcase FedKO's superior performance against state-of-the-art methods in MVTS anomaly detection. Moreover, FedKO reduces up to 8x communication size and 2x memory usage, making it highly suitable for large-scale systems.

Many text classification methods usually introduce external information (e.g., label descriptions and knowledge bases) to improve the classification performance. Compared to external information, some internal information generated by the model itself during training, like text embeddings and predicted label probability distributions, are exploited poorly when predicting the outcomes of some texts. In this paper, we focus on leveraging this internal information, proposing a dual $k$ nearest neighbor (D$k$NN) framework with two $k$NN modules, to retrieve several neighbors from the training set and augment the distribution of labels. For the $k$NN module, it is easily confused and may cause incorrect predictions when retrieving some nearest neighbors from noisy datasets (datasets with labeling errors) or similar datasets (datasets with similar labels). To address this issue, we also introduce a label distribution learning module that can learn label similarity, and generate a better label distribution to help models distinguish texts more effectively. This module eases model overfitting and improves final classification performance, hence enhancing the quality of the retrieved neighbors by $k$NN modules during inference. Extensive experiments on the benchmark datasets verify the effectiveness of our method.

User behavior records serve as the foundation for recommender systems. While the behavior data exhibits ease of acquisition, it often suffers from varying quality. Current methods employ data valuation to discern high-quality data from low-quality data. However, they tend to employ black-box design, lacking transparency and interpretability. Besides, they are typically tailored to specific evaluation metrics, leading to limited generality across various tasks. To overcome these issues, we propose an explainable and versatile framework DVR which can enhance the efficiency of data utilization tailored to any requirements of the model architectures and evaluation metrics. For explainable data valuation, a data valuator is presented to evaluate the data quality via calculating its Shapley value from the game-theoretic perspective, ensuring robust mathematical properties and reliability. In order to accommodate various evaluation metrics, including differentiable and non-differentiable ones, a metric adapter is devised based on reinforcement learning, where a metric is treated as the reinforcement reward that guides model optimization. Extensive experiments conducted on various benchmarks verify that our framework can improve the performance of current recommendation algorithms on various metrics including ranking accuracy, diversity, and fairness. Specifically, our framework achieves up to 34.7\% improvements over existing methods in terms of representative NDCG metric. The code is available at https://github.com/renqii/DVR.

Rotation equivariant graph neural networks, i.e., networks designed to guarantee certain geometric relations between their inputs and outputs, yield state-of-the-art performance on spatial deep learning tasks. They exhibit high data efficiency during training and significantly reduced inference time for interatomic potential calculations compared to classical approaches. Key to these models is the Clebsch-Gordon (CG) tensor product, a kernel that contracts two dense feature vectors with a highly structured sparse tensor to produce a dense output vector. The operation, which may be repeated millions of times for typical equivariant models, is a costly and inefficient bottleneck. We introduce a GPU sparse kernel generator for the CG tensor product that provides significant speedup over the best existing open and closed-source implementations. Our implementation achieves high performance by carefully managing GPU shared memory through static analysis at model compile-time, minimizing reads and writes to global memory. We break the tensor product into a series of kernels with operands that fit entirely into registers, enabling us to emit long arithmetic instruction streams that maximize instruction-level parallelism. By fusing the CG tensor product with a subsequent graph convolution, we reduce both intermediate storage and global memory traffic over naive approaches that duplicate input data. We also provide optimized kernels for the gradient of the CG tensor product and a novel identity for the higher partial derivatives required to predict interatomic forces. Our fused kernels offer up to 4.5x speedup for the forward pass and 3x for the backward pass over NVIDIA cuEquivariance, as well as >10x speedup over the widely-used e3nn package. We offer up to 5.3x inference-time speedup for the MACE chemistry foundation model over the original unoptimized version.

Graphs are crucial for modeling relational and biological data. As datasets grow larger in real-world scenarios, the risk of exposing sensitive information increases, making privacy-preserving training methods like federated learning (FL) essential to ensure data security and compliance with privacy regulations. Recently proposed personalized subgraph FL methods have become the de-facto standard for training personalized Graph Neural Networks (GNNs) in a federated manner while dealing with the missing links across clients' subgraphs due to privacy restrictions. However, personalized subgraph FL faces significant challenges due to the heterogeneity in client subgraphs, such as degree distributions among the nodes, which complicate federated training of graph models. To address these challenges, we propose \textit{FedGrAINS}, a novel data-adaptive and sampling-based regularization method for subgraph FL. FedGrAINS leverages generative flow networks (GFlowNets) to evaluate node importance concerning clients' tasks, dynamically adjusting the message-passing step in clients' GNNs. This adaptation reflects task-optimized sampling aligned with a trajectory balance objective. Experimental results demonstrate that the inclusion of \textit{FedGrAINS} as a regularizer consistently improves the FL performance compared to baselines that do not leverage such regularization.

Given multi-type point maps from different place-types (e.g., tumor regions), our objective is to develop a classifier trained on the source place-type to accurately distinguish between two classes of the target place-type based on their point arrangements. This problem is societally important for many applications, such as generating clinical hypotheses for designing new immunotherapies for cancer treatment. The challenge lies in the spatial variability, the inherent heterogeneity and variation observed in spatial properties or arrangements across different locations (i.e., place-types). Previous techniques focus on self-supervised tasks to learn domain-invariant features and mitigate domain differences; however, they often neglect the underlying spatial arrangements among data points, leading to significant discrepancies across different place-types. We explore a novel multi-task self-learning framework that targets spatial arrangements, such as spatial mix-up masking and spatial contrastive predictive coding, for spatially-delineated domain-adapted AI classification. Experimental results on real-world datasets (e.g., oncology data) show that the proposed framework provides higher prediction accuracy than baseline methods.