Monitoring species distribution is vital for conservation efforts, enabling the assessment of environmental impacts and the development of effective preservation strategies. Traditional data collection methods, including citizen science, offer valuable insights but remain limited in coverage and completeness. Species Distribution Modelling (SDM) helps address these gaps by using occurrence data and environmental variables to predict species presence across large regions. In this study, we enhance SDM accuracy for frogs (Anura) by applying deep learning and data imputation techniques using data from the "EY - 2022 Biodiversity Challenge." Our experiments show that data balancing significantly improved model performance, reducing the Mean Absolute Error (MAE) from 189 to 29 in frog counting tasks. Feature selection identified key environmental factors influencing occurrence, optimizing inputs while maintaining predictive accuracy. The multimodal ensemble model, integrating land cover, NDVI, and other environmental inputs, outperformed individual models and showed robust generalization across unseen regions. The fusion of image and tabular data improved both frog counting and habitat classification, achieving 84.9% accuracy with an AUC of 0.90. This study highlights the potential of multimodal learning and data preprocessing techniques such as balancing and imputation to improve predictive ecological modeling when data are sparse or incomplete, contributing to more precise and scalable biodiversity monitoring.

Predicting which hypothetical inorganic crystals can be experimentally realized remains a central challenge in accelerating materials discovery. SyntheFormer is a positive-unlabeled framework that learns synthesizability directly from crystal structure, combining a Fourier-transformed crystal periodicity (FTCP) representation with hierarchical feature extraction, Random-Forest feature selection, and a compact deep MLP classifier. The model is trained on historical data from 2011 through 2018 and evaluated prospectively on future years from 2019 to 2025, where the positive class constitutes only 1.02 per cent of samples. Under this temporally separated evaluation, SyntheFormer achieves a test area under the ROC curve of 0.735 and, with dual-threshold calibration, attains high-recall screening with 97.6 per cent recall at 94.2 per cent coverage, which minimizes missed opportunities while preserving discriminative power. Crucially, the model recovers experimentally confirmed metastable compounds that lie far from the convex hull and simultaneously assigns low scores to many thermodynamically stable yet unsynthesized candidates, demonstrating that stability alone is insufficient to predict experimental attainability. By aligning structure-aware representation with uncertainty-aware decision rules, SyntheFormer provides a practical route to prioritize synthesis targets and focus laboratory effort on the most promising new inorganic materials.

Breast cancer is a leading cause of death among women worldwide, emphasizing the need for early detection and accurate diagnosis. As such Ultrasound Imaging, a reliable and cost-effective tool, is used for this purpose, however the sensitive nature of medical data makes it challenging to develop accurate and private artificial intelligence models. A solution is Federated Learning as it is a promising technique for distributed machine learning on sensitive medical data while preserving patient privacy. However, training on non-Independent and non-Identically Distributed (non-IID) local datasets can impact the accuracy and generalization of the trained model, which is crucial for accurate tumour boundary delineation in BC segmentation. This study aims to tackle this challenge by applying the Federated Proximal (FedProx) method to non-IID Ultrasonic Breast Cancer Imaging datasets. Moreover, we focus on enhancing tumour segmentation accuracy by incorporating a modified U-Net model with attention mechanisms. Our approach resulted in a global model with 96% accuracy, demonstrating the effectiveness of our method in enhancing tumour segmentation accuracy while preserving patient privacy. Our findings suggest that FedProx has the potential to be a promising approach for training precise machine learning models on non-IID local medical datasets.

Current medical practice depends on standardized treatment frameworks and empirical methodologies that neglect individual patient variations, leading to suboptimal health outcomes. We develop a comprehensive system integrating Large Language Models (LLMs), Conditional Tabular Generative Adversarial Networks (CTGAN), T-learner counterfactual models, and contextual bandit approaches to provide customized, data-informed clinical recommendations. The approach utilizes LLMs to process unstructured medical narratives into structured datasets (93.2% accuracy), uses CTGANs to produce realistic synthetic patient data (55% accuracy via two-sample verification), deploys T-learners to forecast patient-specific treatment responses (84.3% accuracy), and integrates prior-informed contextual bandits to enhance online therapeutic selection by effectively balancing exploration of new possibilities with exploitation of existing knowledge. Testing on stage III colon cancer datasets revealed that our KernelUCB approach obtained 0.60-0.61 average reward scores across 5,000 rounds, exceeding other reference methods. This comprehensive system overcomes cold-start limitations in online learning environments, improves computational effectiveness, and constitutes notable progress toward individualized medicine adapted to specific patient characteristics.

While test-time scaling with verification has shown promise in improving the performance of large language models (LLMs), the role of the verifier and its imperfections remain underexplored. The effect of verification manifests through interactions of three quantities: (i) the generator's coverage, (ii) the verifier's region of convergence (ROC), and (iii) the sampling algorithm's sub-optimality. Though recent studies capture subsets of these factors, a unified framework quantifying the geometry of their interplay is missing. We frame verifiable test-time scaling as a transport problem. This characterizes the interaction of coverage, ROC, and sub-optimality, and uncovers that the sub-optimality--coverage curve exhibits three regimes. A transport regime -- where sub-optimality increases with coverage, a policy improvement regime -- where sub-optimality may decrease with coverage, depending on the verifier's ROC, and a saturation regime -- where sub-optimality plateaus, unaffected by coverage. We further propose and analyze two classes of sampling algorithms -- sequential and batched, and examine how their computational complexities shape these trade-offs. Empirical results with Qwen, Llama, and Gemma models corroborate our theoretical findings.

The growing integration of machine learning (ML) and artificial intelligence (AI) models into high-stakes domains such as healthcare and scientific research calls for models that are not only accurate but also interpretable. Among the existing explainable methods, counterfactual explanations offer interpretability by identifying minimal changes to inputs that would alter a model's prediction, thus providing deeper insights. However, current counterfactual generation methods suffer from critical limitations, including gradient vanishing, discontinuous latent spaces, and an overreliance on the alignment between learned and true decision boundaries. To overcome these limitations, we propose LeapFactual, a novel counterfactual explanation algorithm based on conditional flow matching. LeapFactual generates reliable and informative counterfactuals, even when true and learned decision boundaries diverge. Following a model-agnostic approach, LeapFactual is not limited to models with differentiable loss functions. It can even handle human-in-the-loop systems, expanding the scope of counterfactual explanations to domains that require the participation of human annotators, such as citizen science. We provide extensive experiments on benchmark and real-world datasets showing that LeapFactual generates accurate and in-distribution counterfactual explanations that offer actionable insights. We observe, for instance, that our reliable counterfactual samples with labels aligning to ground truth can be beneficially used as new training data to enhance the model. The proposed method is broadly applicable and enhances both scientific knowledge discovery and non-expert interpretability.

Predicting precipitation maps is a highly complex spatiotemporal modeling task, critical for mitigating the impacts of extreme weather events. Short-term precipitation forecasting, or nowcasting, requires models that are not only accurate but also computationally efficient for real-time applications. Current methods, such as token-based autoregressive models, often suffer from flawed inductive biases and slow inference, while diffusion models can be computationally intensive. To address these limitations, we introduce BlockGPT, a generative autoregressive transformer using batched tokenization (Block) method that predicts full two-dimensional fields (frames) at each time step. Conceived as a model-agnostic paradigm for video prediction, BlockGPT factorizes space-time by using self-attention within each frame and causal attention across frames; in this work, we instantiate it for precipitation nowcasting. We evaluate BlockGPT on two precipitation datasets, viz. KNMI (Netherlands) and SEVIR (U.S.), comparing it to state-of-the-art baselines including token-based (NowcastingGPT) and diffusion-based (DiffCast+Phydnet) models. The results show that BlockGPT achieves superior accuracy, event localization as measured by categorical metrics, and inference speeds up to 31x faster than comparable baselines.

Recent advances in LLM watermarking methods such as SynthID-Text by Google DeepMind offer promising solutions for tracing the provenance of AI-generated text. However, our robustness assessment reveals that SynthID-Text is vulnerable to meaning-preserving attacks, such as paraphrasing, copy-paste modifications, and back-translation, which can significantly degrade watermark detectability. To address these limitations, we propose SynGuard, a hybrid framework that combines the semantic alignment strength of Semantic Information Retrieval (SIR) with the probabilistic watermarking mechanism of SynthID-Text. Our approach jointly embeds watermarks at both lexical and semantic levels, enabling robust provenance tracking while preserving the original meaning. Experimental results across multiple attack scenarios show that SynGuard improves watermark recovery by an average of 11.1\% in F1 score compared to SynthID-Text. These findings demonstrate the effectiveness of semantic-aware watermarking in resisting real-world tampering. All code, datasets, and evaluation scripts are publicly available at: https://github.com/githshine/SynGuard.

We revisit Cox's proportional hazard models and LASSO in the aim of improving feature selection in survival analysis. Unlike traditional methods relying on cross-validation or BIC, the penalty parameter $λ$ is directly tuned for feature selection and is asymptotically pivotal thanks to taking the square root of Cox's partial likelihood. Substantially improving over both cross-validation LASSO and BIC subset selection, our approach has a phase transition on the probability of retrieving all and only the good features, like in compressed sensing. The method can be employed by linear models but also by artificial neural networks.

Strategies to improve the predicting performance of Message-Passing Neural-Networks for molecular property predictions can be achieved by simplifying how the message is passed and by using descriptors that capture multiple aspects of molecular graphs. In this work, we designed model architectures that achieved state-of-the-art performance, surpassing more complex models such as those pre-trained on external databases. We assessed dataset diversity to complement our performance results, finding that structural diversity influences the need for additional components in our MPNNs and feature sets. In most datasets, our best architecture employs bidirectional message-passing with an attention mechanism, applied to a minimalist message formulation that excludes self-perception, highlighting that relatively simpler models, compared to classical MPNNs, yield higher class separability. In contrast, we found that convolution normalization factors do not benefit the predictive power in all the datasets tested. This was corroborated in both global and node-level outputs. Additionally, we analyzed the influence of both adding spatial features and working with 3D graphs, finding that 2D molecular graphs are sufficient when complemented with appropriately chosen 3D descriptors. This approach not only preserves predictive performance but also reduces computational cost by over 50%, making it particularly advantageous for high-throughput screening campaigns.