Drug discovery is a complex and resource-intensive process, making early prediction of approval outcomes critical for optimizing research investments. While classical machine learning and deep learning methods have shown promise in drug approval prediction, their limited interpretability constraints their impact. Here, we present DrugReasoner, a reasoning-based large language model (LLM) built on the LLaMA architecture and fine-tuned with group relative policy optimization (GRPO) to predict the likelihood of small-molecule approval. DrugReasoner integrates molecular descriptors with comparative reasoning against structurally similar approved and unapproved compounds, generating predictions alongside step-by-step rationales and confidence scores. DrugReasoner achieved robust performance with an AUC of 0.732 and an F1 score of 0.729 on the validation set and 0.725 and 0.718 on the test set, respectively. These results outperformed conventional baselines, including logistic regression, support vector machine, and k-nearest neighbors and had competitive performance relative to XGBoost. On an external independent dataset, DrugReasoner outperformed both baseline and the recently developed ChemAP model, achieving an AUC of 0.728 and an F1-score of 0.774, while maintaining high precision and balanced sensitivity, demonstrating robustness in real-world scenarios. These findings demonstrate that DrugReasoner not only delivers competitive predictive accuracy but also enhances transparency through its reasoning outputs, thereby addressing a key bottleneck in AI-assisted drug discovery. This study highlights the potential of reasoning-augmented LLMs as interpretable and effective tools for pharmaceutical decision-making.

Path planning has long been an important and active research area in robotics. To address challenges in high-dimensional motion planning, this study introduces the Force Direction Informed Trees (FDIT*), a sampling-based planner designed to enhance speed and cost-effectiveness in pathfinding. FDIT* builds upon the state-of-the-art informed sampling planner, the Effort Informed Trees (EIT*), by capitalizing on often-overlooked information in invalid vertices. It incorporates principles of physical force, particularly Coulomb's law. This approach proposes the elliptical $k$-nearest neighbors search method, enabling fast convergence navigation and avoiding high solution cost or infeasible paths by exploring more problem-specific search-worthy areas. It demonstrates benefits in search efficiency and cost reduction, particularly in confined, high-dimensional environments. It can be viewed as an extension of nearest neighbors search techniques. Fusing invalid vertex data with physical dynamics facilitates force-direction-based search regions, resulting in an improved convergence rate to the optimum. FDIT* outperforms existing single-query, sampling-based planners on the tested problems in R^4 to R^16 and has been demonstrated on a real-world mobile manipulation task.

Deformable retinal image registration is notoriously difficult due to large homogeneous regions and sparse but critical vascular features, which cause limited gradient signals in standard learning-based frameworks. In this paper, we introduce Gaussian Primitive Optimization (GPO), a novel iterative framework that performs structured message passing to overcome these challenges. After an initial coarse alignment, we extract keypoints at salient anatomical structures (e.g., major vessels) to serve as a minimal set of descriptor-based control nodes (DCN). Each node is modelled as a Gaussian primitive with trainable position, displacement, and radius, thus adapting its spatial influence to local deformation scales. A K-Nearest Neighbors (KNN) Gaussian interpolation then blends and propagates displacement signals from these information-rich nodes to construct a globally coherent displacement field; focusing interpolation on the top (K) neighbors reduces computational overhead while preserving local detail. By strategically anchoring nodes in high-gradient regions, GPO ensures robust gradient flow, mitigating vanishing gradient signal in textureless areas. The framework is optimized end-to-end via a multi-term loss that enforces both keypoint consistency and intensity alignment. Experiments on the FIRE dataset show that GPO reduces the target registration error from 6.2\,px to ~2.4\,px and increases the AUC at 25\,px from 0.770 to 0.938, substantially outperforming existing methods. The source code can be accessed via https://github.com/xintian-99/GPOreg.

--We propose a novel unsupervised outlier detection method based on Randomized Principal Component Analysis (PCA). Inspired by the performance of Randomized PCA (RPCA) Forest in approximate K-Nearest Neighbor (KNN) search, we develop a novel unsupervised outlier detection method that utilizes RPCA Forest for outlier detection. Experimental results showcase the superiority of the proposed approach compared to the classical and state-of-the-art methods in performing the outlier detection task on several datasets while performing competitively on the rest. The extensive analysis of the proposed method reflects it high generalization power and its computational efficiency, highlighting it as a good choice for unsupervised outlier detection. An outlier, as defined by Hawkins [18], is "an observation which deviates so much from other observations as to arouse suspicions that it was generated by a different mechanism." Similarly, Barnett and Lewis [3] describe it as "an observation (or subset of observations) which appears to be inconsistent with the remainder of that set of data." Outlier detection is the process of identifying such outliers, i.e., the data points which differ from the rest of the data. It is one of the most important and fundamental tasks in data mining and machine learning with applications in intrusion detection [20], fault detection [37], fraud detection [7] and others [11], [13], [27]. In recent years, many methods have been proposed to carry out the outlier detection task [1], [9], [10], [23], [42]. Despite the demonstration of promising results, further studies show that these results might be limited only to specific instances of the problem (e.g., a limited selection of datasets, a specific kind of outliers, etc.) [6].

In this article, we study binary classification for large-scale data sets.

Monitoring cattle health and optimizing yield are key challenges faced by dairy farmers due to difficulties in tracking all animals on the farm. This work aims to showcase modern data-driven farming practices based on explainable machine learning(ML) methods that explain the activity and behaviour of dairy cattle (cows). Continuous data collection of 3-axis accelerometer sensors and usage of robust ML methodologies and algorithms, provide farmers and researchers with actionable information on cattle activity, allowing farmers to make informed decisions and incorporate sustainable practices. This study utilizes Bluetooth-based Internet of Things (IoT) devices and 4G networks for seamless data transmission, immediate analysis, inference generation, and explains the models performance with explainability frameworks. Special emphasis is put on the pre-processing of the accelerometers time series data, including the extraction of statistical characteristics, signal processing techniques, and lag-based features using the sliding window technique. Various hyperparameter-optimized ML models are evaluated across varying window lengths for activity classification. The k-nearest neighbour Classifier achieved the best performance, with AUC of mean 0.98 and standard deviation of 0.0026 on the training set and 0.99 on testing set). In order to ensure transparency, Explainable AI based frameworks such as SHAP is used to interpret feature importance that can be understood and used by practitioners. A detailed comparison of the important features, along with the stability analysis of selected features, supports development of explainable and practical ML models for sustainable livestock management.

This study presents a pipeline leveraging t-Distributed Stochastic Neighbor Embedding (t-SNE) for interpretable visualizations of chirp features across diverse outcome scenarios. The dataset, comprising chirp-based temporal, spectral, and frequency metrics. Using t-SNE, local neighborhood relationships were preserved while addressing the crowding problem through Student t-distribution-based similarity optimization. Three classification tasks were formulated on the 2D t-SNE embeddings: (1) distinguishing clinical success from failure/no-resection, (2) separating high-difficulty from low-difficulty cases, and (3) identifying optimal cases, defined as successful outcomes with minimal clinical difficulty. Four classifiers, namely, Random Forests, Support Vector Machines, Logistic Regression, and k-Nearest Neighbors, were trained and evaluated using stratified 5-fold cross-validation. Across tasks, the Random Forest and k-NN classifiers demonstrated superior performance, achieving up to 88.8% accuracy in optimal case detection (successful outcomes with minimal clinical difficulty). Additionally, feature influence sensitivity maps were generated using SHAP explanations applied to model predicting t-SNE coordinates, revealing spatially localized feature importance within the embedding space. These maps highlighted how specific chirp attributes drive regional clustering and class separation, offering insights into the latent structure of the data. The integrated framework showcases the potential of interpretable embeddings and local feature attribution for clinical stratification and decision support.

We introduce an adaptive nearest neighbor classification rule.

Approximate nearest neighbor (ANN) search is a fundamental algorithmic problem.

In particular, due to the desirable axiomatic properties, several Shapley value approximation methods have been proposed.