Fragment-based drug design is a promising strategy leveraging the binding of small chemical moieties that can efficiently guide drug discovery. The initial step of fragment identification remains challenging, as fragments often bind weakly and non-specifically. We developed a protein-fragment encoder that relies on a contrastive learning approach to map both molecular fragments and protein surfaces in a shared latent space. The encoder captures interaction-relevant features and allows to perform virtual screening as well as generative design with our new method LatentFrag. In LatentFrag, fragment embeddings and positions are generated conditioned on the protein surface while being chemically realistic by construction. Our expressive fragment and protein representations allow location of protein-fragment interaction sites with high sensitivity and we observe state-of-the-art fragment recovery rates when sampling from the learned distribution of latent fragment embeddings. Our generative method outperforms common methods such as virtual screening at a fraction of its computational cost providing a valuable starting point for fragment hit discovery. We further show the practical utility of LatentFrag and extend the workflow to full ligand design tasks. Together, these approaches contribute to advancing fragment identification and provide valuable tools for fragment-based drug discovery.

Meta-learning is a powerful paradigm for tackling few-shot tasks. However, recent studies indicate that models trained with the whole-class training strategy can achieve comparable performance to those trained with meta-learning in few-shot classification tasks. To demonstrate the value of meta-learning, we establish an entropy-limited supervised setting for fair comparisons. Through both theoretical analysis and experimental validation, we establish that meta-learning has a tighter generalization bound compared to whole-class training. We unravel that meta-learning is more efficient with limited entropy and is more robust to label noise and heterogeneous tasks, making it well-suited for unsupervised tasks. Based on these insights, We propose MINO, a meta-learning framework designed to enhance unsupervised performance. MINO utilizes the adaptive clustering algorithm DBSCAN with a dynamic head for unsupervised task construction and a stability-based meta-scaler for robustness against label noise. Extensive experiments confirm its effectiveness in multiple unsupervised few-shot and zero-shot tasks.

We propose a soft gradient boosting framework for sequential regression that embeds a learnable linear feature transform within the boosting procedure. At each boosting iteration, we train a soft decision tree and learn a linear input feature transform Q together. This approach is particularly advantageous in high-dimensional, data-scarce scenarios, as it discovers the most relevant input representations while boosting. We demonstrate, using both synthetic and real-world datasets, that our method effectively and efficiently increases the performance by an end-to-end optimization of feature selection/transform and boosting while avoiding overfitting. We also extend our algorithm to differentiable non-linear transforms if overfitting is not a problem. To support reproducibility and future work, we share our code publicly.

Federated Learning (FL) has emerged as a promising paradigm for enabling collaborative machine learning while preserving data privacy, making it particularly suitable for Internet of Things (IoT) environments. However, resource-constrained IoT devices face significant challenges due to limited energy,unreliable communication channels, and the impracticality of assuming infinite blocklength transmission. This paper proposes a federated learning framework for IoT networks that integrates finite blocklength transmission, model quantization, and an error-aware aggregation mechanism to enhance energy efficiency and communication reliability. The framework also optimizes uplink transmission power to balance energy savings and model performance. Simulation results demonstrate that the proposed approach significantly reduces energy consumption by up to 75\% compared to a standard FL model, while maintaining robust model accuracy, making it a viable solution for FL in real-world IoT scenarios with constrained resources. This work paves the way for efficient and reliable FL implementations in practical IoT deployments. Index Terms: Federated learning, IoT, finite blocklength, quantization, energy efficiency.

Machine learning models and libraries can train datasets of different sizes and perform prediction and classification operations, but machine learning models and libraries cause slow and long training times on large datasets. This article introduces EmbeddedML, a training-time-optimized and mathematically enhanced machine learning library. The speed was increased by approximately times compared to scikit-learn without any loss in terms of accuracy in regression models such as Multiple Linear Regression. Logistic Regression and Support Vector Machines (SVM) algorithms have been mathematically rewritten to reduce training time and increase accuracy in classification models. With the applied mathematical improvements, training time has been reduced by approximately 2 times for SVM on small datasets and by around 800 times on large datasets, and by approximately 4 times for Logistic Regression, compared to the scikit-learn implementation. In summary, the EmbeddedML library offers regression, classification, clustering, and dimensionality reduction algorithms that are mathematically rewritten and optimized to reduce training time.

Graph continual learning (GCL) aims to learn from a continuous sequence of graph-based tasks. Regularization methods are vital for preventing catastrophic forgetting in GCL, particularly in the challenging replay-free, class-incremental setting, where each task consists of a set of unique classes. In this work, we first establish a general regularization framework for GCL based on the curved parameter space induced by the Fisher information matrix (FIM). We show that the dominant Elastic Weight Consolidation (EWC) and its variants are a special case within this framework, using a diagonal approximation of the empirical FIM based on parameters from previous tasks. To overcome their limitations, we propose a new unbiased online curvature approximation of the full FIM based on the model's current learning state. Our method directly estimates the regularization term in an online manner without explicitly evaluating and storing the FIM itself. This enables the model to better capture the loss landscape during learning new tasks while retaining the knowledge learned from previous tasks. Extensive experiments on three graph datasets demonstrate that our method significantly outperforms existing regularization-based methods, achieving a superior trade-off between stability (retaining old knowledge) and plasticity (acquiring new knowledge).

Forecasting mob based cattle weight gain (MB CWG) may benefit large livestock farms, allowing farmers to refine their feeding strategies, make educated breeding choices, and reduce risks linked to climate variability and market fluctuations. In this paper, a novel technique termed MB CWG is proposed to forecast the one month advanced weight gain of herd based cattle using historical data collected from the Charles Sturt University Farm. This research employs a Random Forest (RF) model, comparing its performance against Support Vector Regression (SVR) and Long Short Term Memory (LSTM) models for monthly weight gain prediction. Four datasets were used to evaluate the performance of models, using 756 sample data from 108 herd-based cattle, along with weather data (rainfall and temperature) influencing CWG. The RF model performs better than the SVR and LSTM models across all datasets, achieving an R^2 of 0.973, RMSE of 0.040, and MAE of 0.033 when both weather and age factors were included. The results indicate that including both weather and age factors significantly improves the accuracy of weight gain predictions, with the RF model outperforming the SVR and LSTM models in all scenarios. These findings demonstrate the potential of RF as a robust tool for forecasting cattle weight gain in variable conditions, highlighting the influence of age and climatic factors on herd based weight trends. This study has also developed an innovative automated pre processing tool to generate a benchmark dataset for MB CWG predictive models. The tool is publicly available on GitHub and can assist in preparing datasets for current and future analytical research..

Training data attribution (TDA) plays a critical role in understanding the influence of individual training data points on model predictions. Gradient-based TDA methods, popularized by \textit{influence function} for their superior performance, have been widely applied in data selection, data cleaning, data economics, and fact tracing. However, in real-world scenarios where commercial models are not publicly accessible and computational resources are limited, existing TDA methods are often constrained by their reliance on full model access and high computational costs. This poses significant challenges to the broader adoption of TDA in practical applications. In this work, we present a systematic study of TDA methods under various access and resource constraints. We investigate the feasibility of performing TDA under varying levels of access constraints by leveraging appropriately designed solutions such as proxy models. Besides, we demonstrate that attribution scores obtained from models without prior training on the target dataset remain informative across a range of tasks, which is useful for scenarios where computational resources are limited. Our findings provide practical guidance for deploying TDA in real-world environments, aiming to improve feasibility and efficiency under limited access.

To effectively address the issues of low sensitivity and high time consumption in time series anomaly detection, we propose an anomaly detection method based on cross-modal deep metric learning. A cross-modal deep metric learning feature clustering model is constructed, composed of an input layer, a triplet selection layer, and a loss function computation layer. The squared Euclidean distances between cluster centers are calculated, and a stochastic gradient descent strategy is employed to optimize the model and classify different time series features. The inner product of principal component direction vectors is used as a metric for anomaly measurement. The von Mises-Fisher (vMF) distribution is applied to describe the directional characteristics of time series data, and historical data is used to train and obtain evaluation parameters. By comparing the principal component direction vector of actual time series data with the threshold, anomaly detection is performed. Experimental results demonstrate that the proposed method accurately classifies time series data with different attributes, exhibits high sensitivity to anomalies, and achieves high detection accuracy, fast detection speed, and strong robustness.

Roundabouts reduce severe crashes, yet risk patterns vary by conditions. This study analyzes 2017-2021 Ohio roundabout crashes using a two-step, explainable workflow. Cluster Correspondence Analysis (CCA) identifies co-occurring factors and yields four crash patterns. A tree-based severity model is then interpreted with SHAP to quantify drivers of injury within and across patterns. Results show higher severity when darkness, wet surfaces, and higher posted speeds coincide with fixed-object or angle events, and lower severity in clear, low-speed settings. Pattern-specific explanations highlight mechanisms at entries (fail-to-yield, gap acceptance), within multi-lane circulation (improper maneuvers), and during slow-downs (rear-end). The workflow links pattern discovery with case-level explanations, supporting site screening, countermeasure selection, and audit-ready reporting. The contribution to Information Systems is a practical template for usable XAI in public safety analytics.