The problem of estimating the number of clusters (say k) is one of the major challenges for the partitional clustering. This paper proposes an algorithm named k-SCC to estimate the optimal k in categorical data clustering. For the clustering step, the algorithm uses the kernel density estimation approach to define cluster centers. In addition, it uses an information-theoretic based dissimilarity to measure the distance between centers and objects in each cluster. The silhouette analysis based approach is then used to evaluate the quality of different clusterings obtained in the former step to choose the best k. Comparative experiments were conducted on both synthetic and real datasets to compare the performance of k-SCC with three other algorithms. Experimental results show that k-SCC outperforms the compared algorithms in determining the number of clusters for each dataset.

This study investigates the potential of hybrid metaheuristic algorithms to enhance the training of Probabilistic Neural Networks (PNNs) by leveraging the complementary strengths of multiple optimisation strategies. Traditional learning methods, such as gradient-based approaches, often struggle to optimise high-dimensional and uncertain environments, while single-method metaheuristics may fail to exploit the solution space fully. To address these challenges, we propose the constrained Hybrid Metaheuristic (cHM) algorithm, a novel approach that combines multiple population-based optimisation techniques into a unified framework. The proposed procedure operates in two phases: an initial probing phase evaluates multiple metaheuristics to identify the best-performing one based on the error rate, followed by a fitting phase where the selected metaheuristic refines the PNN to achieve optimal smoothing parameters. This iterative process ensures efficient exploration and convergence, enhancing the network's generalisation and classification accuracy. cHM integrates several popular metaheuristics, such as BAT, Simulated Annealing, Flower Pollination Algorithm, Bacterial Foraging Optimization, and Particle Swarm Optimisation as internal optimisers. To evaluate cHM performance, experiments were conducted on 16 datasets with varying characteristics, including binary and multiclass classification tasks, balanced and imbalanced class distributions, and diverse feature dimensions. The results demonstrate that cHM effectively combines the strengths of individual metaheuristics, leading to faster convergence and more robust learning. By optimising the smoothing parameters of PNNs, the proposed method enhances classification performance across diverse datasets, proving its application flexibility and efficiency.

Reservoir Computing was shown in recent years to be useful as efficient to learn networks in the field of time series tasks. Their randomized initialization, a computational benefit, results in drawbacks in theoretical analysis of large random graphs, because of which deterministic variations are an still open field of research. Building upon Next-Gen Reservoir Computing and the Temporal Convolution Derived Reservoir Computing, we propose a deterministic alternative to the higher-dimensional mapping therein, TCRC-LM and TCRC-CM, utilizing the parametrized but deterministic Logistic mapping and Chebyshev maps. To further enhance the predictive capabilities in the task of time series forecasting, we propose the novel utilization of the Lobachevsky function as non-linear activation function. As a result, we observe a new, fully deterministic network being able to outperform TCRCs and classical Reservoir Computing in the form of the prominent Echo State Networks by up to $99.99\%$ for the non-chaotic time series and $87.13\%$ for the chaotic ones.

Federated learning collaboratively trains a neural network on a global server, where each local client receives the current global model weights and sends back parameter updates (gradients) based on its local private data. The process of sending these model updates may leak client's private data information. Existing gradient inversion attacks can exploit this vulnerability to recover private training instances from a client's gradient vectors. Recently, researchers have proposed advanced gradient inversion techniques that existing defenses struggle to handle effectively. In this work, we present a novel defense tailored for large neural network models. Our defense capitalizes on the high dimensionality of the model parameters to perturb gradients within a subspace orthogonal to the original gradient. By leveraging cold posteriors over orthogonal subspaces, our defense implements a refined gradient update mechanism. This enables the selection of an optimal gradient that not only safeguards against gradient inversion attacks but also maintains model utility. We conduct comprehensive experiments across three different datasets and evaluate our defense against various state-of-the-art attacks and defenses. Code is available at https://censor-gradient.github.io.

In multi-domain learning, a single model is trained on diverse data domains to leverage shared knowledge and improve generalization. The order in which the data from these domains is used for training can significantly affect the model's performance on each domain. However, this dependence is under-studied. In this paper, we investigate the influence of training order (or data mixing) in multi-domain learning using the concept of Lie bracket of gradient vector fields. By analyzing the infinitesimal effects of changing the training order, we identify regions in the parameter space where altering the order between two training domains can benefit the target loss. We validate the predictions of our theoretical framework on the influence of training order (or data mixing) both on a toy example and bilingual LLM pre-training.

Scientific optimization problems are usually concerned with balancing multiple competing objectives, which come as preferences over both the outcomes of an experiment (e.g. maximize the reaction yield) and the corresponding input parameters (e.g. minimize the use of an expensive reagent). Typically, practical and economic considerations define a hierarchy over these objectives, which must be reflected in algorithms for sample-efficient experiment planning. Herein, we introduce BoTier, a composite objective that can flexibly represent a hierarchy of preferences over both experiment outcomes and input parameters. We provide systematic benchmarks on synthetic and real-life surfaces, demonstrating the robust applicability of BoTier across a number of use cases. Importantly, BoTier is implemented in an auto-differentiable fashion, enabling seamless integration with the BoTorch library, thereby facilitating adoption by the scientific community.

Significant differences in protein structures hinder the generalization of existing drug-target interaction (DTI) models, which often rely heavily on pre-learned binding principles or detailed annotations. In contrast, BioBridge designs an Inductive-Associative pipeline inspired by the workflow of scientists who base their accumulated expertise on drawing insights into novel drug-target pairs from weakly related references. BioBridge predicts novel drug-target interactions using limited sequence data, incorporating multi-level encoders with adversarial training to accumulate transferable binding principles. On these principles basis, BioBridge employs a dynamic prototype meta-learning framework to associate insights from weakly related annotations, enabling robust predictions for previously unseen drug-target pairs. Extensive experiments demonstrate that BioBridge surpasses existing models, especially for unseen proteins. Notably, when only homologous protein binding data is available, BioBridge proves effective for virtual screening of the epidermal growth factor receptor and adenosine receptor, underscoring its potential in drug discovery.

This study analyzes and predicts air pollution in Asia, focusing on PM 2.5 levels from 2018 to 2023 across five regions: Central, East, South, Southeast, and West Asia. South Asia emerged as the most polluted region, with Bangladesh, India, and Pakistan consistently having the highest PM 2.5 levels and death rates, especially in Nepal, Pakistan, and India. East Asia showed the lowest pollution levels. K-means clustering categorized countries into high, moderate, and low pollution groups. The ARIMA model effectively predicted 2023 PM 2.5 levels (MAE: 3.99, MSE: 33.80, RMSE: 5.81, R: 0.86). The findings emphasize the need for targeted interventions to address severe pollution and health risks in South Asia.

We introduce the problem of formally verifying properties of Markov processes where the parameters are the output of machine learning models. Our formulation is general and solves a wide range of problems, including verifying properties of probabilistic programs that use machine learning, and subgroup analysis in healthcare modeling. We show that for a broad class of machine learning models, including linear models, tree-based models, and neural networks, verifying properties of Markov chains like reachability, hitting time, and total reward can be formulated as a bilinear program. We develop a decomposition and bound propagation scheme for solving the bilinear program and show through computational experiments that our method solves the problem to global optimality up to 100x faster than state-of-the-art solvers. We also release $\texttt{markovml}$, an open-source tool for building Markov processes, integrating pretrained machine learning models, and verifying their properties, available at https://github.com/mmaaz-git/markovml.

Probabilistic forecasting in power systems often involves multi-entity datasets like households, feeders, and wind turbines, where generating reliable entity-specific forecasts presents significant challenges. Traditional approaches require training individual models for each entity, making them inefficient and hard to scale. This study addresses this problem using GUIDE-VAE, a conditional variational autoencoder that allows entity-specific probabilistic forecasting using a single model. GUIDE-VAE provides flexible outputs, ranging from interpretable point estimates to full probability distributions, thanks to its advanced covariance composition structure. These distributions capture uncertainty and temporal dependencies, offering richer insights than traditional methods. To evaluate our GUIDE-VAE-based forecaster, we use household electricity consumption data as a case study due to its multi-entity and highly stochastic nature. Experimental results demonstrate that GUIDE-VAE outperforms conventional quantile regression techniques across key metrics while ensuring scalability and versatility. These features make GUIDE-VAE a powerful and generalizable tool for probabilistic forecasting tasks, with potential applications beyond household electricity consumption.