Monitoring greenhouse gas emissions and evaluating national inventories require efficient, scalable, and reliable inference methods. Top-down approaches, combined with recent advances in satellite observations, provide new opportunities to evaluate emissions at continental and global scales. However, transport models used in these methods remain a key source of uncertainty: they are computationally expensive to run at scale, and their uncertainty is difficult to characterise. Artificial intelligence offers a dual opportunity to accelerate transport simulations and to quantify their associated uncertainty. We present an ensemble-based pipeline for estimating atmospheric transport "footprints", greenhouse gas mole fraction measurements, and their uncertainties using a graph neural network emulator of a Lagrangian Particle Dispersion Model (LPDM). The approach is demonstrated with GOSAT (Greenhouse Gases Observing Satellite) observations for Brazil in 2016. The emulator achieved a ~1000x speed-up over the NAME LPDM, while reproducing large-scale footprint structures. Ensembles were calculated to quantify absolute and relative uncertainty, revealing spatial correlations with prediction error. The results show that ensemble spread highlights low-confidence spatial and temporal predictions for both atmospheric transport footprints and methane mole fractions. While demonstrated here for an LPDM emulator, the approach could be applied more generally to atmospheric transport models, supporting uncertainty-aware greenhouse gas inversion systems and improving the robustness of satellite-based emissions monitoring. With further development, ensemble-based emulators could also help explore systematic LPDM errors, offering a computationally efficient pathway towards a more comprehensive uncertainty budget in greenhouse gas flux estimates.

Open-access multispectral imagery from missions like Landsat 8-9 and Sentinel-2 has fueled the development of geospatial foundation models (GFMs) for humanitarian and environmental applications. Yet, their deployment remains limited by (i) the absence of automated geospatial data pipelines and (ii) the large size of fine-tuned models. Existing GFMs lack workflows for processing raw satellite imagery, and downstream adaptations often retain the full complexity of the original encoder. We present InstaGeo, an open-source, end-to-end framework that addresses these challenges by integrating: (1) automated data curation to transform raw imagery into model-ready datasets; (2) task-specific model distillation to derive compact, compute-efficient models; and (3) seamless deployment as interactive web-map applications. Using InstaGeo, we reproduced datasets from three published studies and trained models with marginal mIoU differences of -0.73 pp for flood mapping, -0.20 pp for crop segmentation, and +1.79 pp for desert locust prediction. The distilled models are up to 8x smaller than standard fine-tuned counterparts, reducing FLOPs and CO2 emissions with minimal accuracy loss. Leveraging InstaGeo's streamlined data pipeline, we also curated a larger crop segmentation dataset, achieving a state-of-the-art mIoU of 60.65%, a 12 pp improvement over prior baselines. Moreover, InstaGeo enables users to progress from raw data to model deployment within a single working day. By unifying data preparation, model compression, and deployment, InstaGeo transforms research-grade GFMs into practical, low-carbon tools for real-time, large-scale Earth observation. This approach shifts geospatial AI toward data quality and application-driven innovation. Source code, datasets, and model checkpoints are available at: https://github.com/instadeepai/InstaGeo-E2E-Geospatial-ML.git

Graph neural networks (GNNs) are widely used as surrogates for costly experiments and first-principles simulations to study the behavior of compounds at atomistic scale, and their architectural complexity is constantly increasing to enable the modeling of complex physics. While most recent GNNs combine more traditional message passing neural networks (MPNNs) layers to model short-range interactions with more advanced graph transformers (GTs) with global attention mechanisms to model long-range interactions, it is still unclear when global attention mechanisms provide real benefits over well-tuned MPNN layers due to inconsistent implementations, features, or hyperparameter tuning. We introduce the first unified, reproducible benchmarking framework - built on HydraGNN - that enables seamless switching among four controlled model classes: MPNN, MPNN with chemistry/topology encoders, GPS-style hybrids of MPNN with global attention, and fully fused local - global models with encoders. Using seven diverse open-source datasets for benchmarking across regression and classification tasks, we systematically isolate the contributions of message passing, global attention, and encoder-based feature augmentation. Our study shows that encoder-augmented MPNNs form a robust baseline, while fused local-global models yield the clearest benefits for properties governed by long-range interaction effects. We further quantify the accuracy - compute trade-offs of attention, reporting its overhead in memory. Together, these results establish the first controlled evaluation of global attention in atomistic graph learning and provide a reproducible testbed for future model development.

Large language models (LLM) and vision-language models (VLM) have achieved state-of-the-art performance, but they impose significant memory and computing challenges in deployment. We present a novel low-rank compression framework to address this challenge. First, we upper bound the change of network loss via layer-wise activation-based compression errors, filling a theoretical gap in the literature. We then formulate low-rank model compression as a bi-objective optimization and prove that a single uniform tolerance yields surrogate Pareto-optimal heterogeneous ranks. Based on our theoretical insights, we propose Pareto-Guided Singular Value Decomposition (PGSVD), a zero-shot pipeline that improves activation-aware compression via Pareto-guided rank selection and alternating least-squares implementation. We apply PGSVD to both LLM and VLM, showing better accuracy at the same compression levels and inference speedup.

Large language models (LLMs) have shown remarkable progress in coding and math problem-solving, but evaluation on advanced research-level problems in hard sciences remains scarce. To fill this gap, we present CMT-Benchmark, a dataset of 50 problems covering condensed matter theory (CMT) at the level of an expert researcher. Topics span analytical and computational approaches in quantum many-body, and classical statistical mechanics. The dataset was designed and verified by a panel of expert researchers from around the world. We built the dataset through a collaborative environment that challenges the panel to write and refine problems they would want a research assistant to solve, including Hartree-Fock, exact diagonalization, quantum/variational Monte Carlo, density matrix renormalization group (DMRG), quantum/classical statistical mechanics, and model building. We evaluate LLMs by programmatically checking solutions against expert-supplied ground truth. We developed machine-grading, including symbolic handling of non-commuting operators via normal ordering. They generalize across tasks too. Our evaluations show that frontier models struggle with all of the problems in the dataset, highlighting a gap in the physical reasoning skills of current LLMs. Notably, experts identified strategies for creating increasingly difficult problems by interacting with the LLMs and exploiting common failure modes. The best model, GPT5, solves 30\% of the problems; average across 17 models (GPT, Gemini, Claude, DeepSeek, Llama) is 11.4$\pm$2.1\%. Moreover, 18 problems are solved by none of the 17 models, and 26 by at most one. These unsolved problems span Quantum Monte Carlo, Variational Monte Carlo, and DMRG. Answers sometimes violate fundamental symmetries or have unphysical scaling dimensions. We believe this benchmark will guide development toward capable AI research assistants and tutors.

This systematic literature review examines the role of machine learning in fraud detection within digital banking, synthesizing evidence from 118 peer-reviewed studies and institutional reports. Following the PRISMA guidelines, the review applied a structured identification, screening, eligibility, and inclusion process to ensure methodological rigor and transparency. The findings reveal that supervised learning methods, such as decision trees, logistic regression, and support vector machines, remain the dominant paradigm due to their interpretability and established performance, while unsupervised anomaly detection approaches are increasingly adopted to address novel fraud patterns in highly imbalanced datasets. Deep learning architectures, particularly recurrent and convolutional neural networks, have emerged as transformative tools capable of modeling sequential transaction data and detecting complex fraud typologies, though challenges of interpretability and real-time deployment persist. Hybrid models that combine supervised, unsupervised, and deep learning strategies demonstrate superior adaptability and detection accuracy, highlighting their potential as convergent solutions.

Clarisse Sousa, Tiago Fonseca, Luis Lino Ferreira, Ricardo Venâncio, Ricardo Severino INESC - TEC/ Instituto Superior de Engenharia do Porto Porto, Portugal {cassa, calof, llf, ravrf, sev } @isep .ipp.pt Abstract -- The rise of real - time data and the proliferation of Internet of Things (IoT) devices have highlighted the limitations of cloud - centric solutions, particularly regarding latency, bandwidth, and privacy. These challenges have driven the growth of Edge Computing. Associated with IoT appears a set of other problems, like: d ata rate harmonization between multiple sources, protocol conversion, handling the loss of data and the integration with Artificial Intelligence ( AI) models . This paper presents Percepta, a lightweight D ata S tream P rocess ing (DSP) system tailored to support AI workloads at the edge, with a particular focus on such as Reinforcement Lear ning (RL). It introduces specialized features such as reward function computation, data storage for model retraining, and real - time data preparation to support continuous decision - making. Additional functionalities include data normalization, harmonization across hetero geneous protocols and sampling rates, and robust handling of missing or incomplete data, making it well - suited for the challenges of edge - based AI deployment .

The growing complexity of machine learning (ML) models in big data analytics, especially in domains such as environmental monitoring, highlights the critical need for interpretability and explainability to promote trust, ethical considerations, and regulatory adherence (e.g., GDPR). Traditional "black-box" models obstruct transparency, whereas post-hoc explainable AI (XAI) techniques like LIME and SHAP frequently compromise accuracy or fail to deliver inherent insights. This paper presents a novel framework that combines type-2 fuzzy sets, granular computing, and clustering to boost explainability and fairness in big data environments. When applied to the UCI Air Quality dataset, the framework effectively manages uncertainty in noisy sensor data, produces linguistic rules, and assesses fairness using silhouette scores and entropy. Key contributions encompass: (1) A type-2 fuzzy clustering approach that enhances cohesion by about 4% compared to type-1 methods (silhouette 0.365 vs. 0.349) and improves fairness (entropy 0.918); (2) Incorporation of fairness measures to mitigate biases in unsupervised scenarios; (3) A rule-based component for intrinsic XAI, achieving an average coverage of 0.65; (4) Scalable assessments showing linear runtime (roughly 0.005 seconds for sampled big data sizes). Experimental outcomes reveal superior performance relative to baselines such as DBSCAN and Agglomerative Clustering in terms of interpretability, fairness, and efficiency. Notably, the proposed method achieves a 4% improvement in silhouette score over type-1 fuzzy clustering and outperforms baselines in fairness (entropy reduction by up to 1%) and efficiency.

While task-specific demonstrations show early success in applying large language models (LLMs) to automate some astronomical research tasks, they only provide incomplete views of all necessary capabilities in solving astronomy problems, calling for more thorough understanding of LLMs' strengths and limitations. So far, existing benchmarks and evaluations focus on simple question-answering that primarily tests astronomical knowledge and fails to evaluate the complex reasoning required for real-world research in the discipline. Here, we address this gap by systematically benchmarking five state-of-the-art LLMs on the International Olympiad on Astronomy and Astrophysics (IOAA) exams, which are designed to examine deep conceptual understanding, multi-step derivations, and multimodal analysis. With average scores of 85.6% and 84.2%, Gemini 2.5 Pro and GPT-5 (the two top-performing models) not only achieve gold medal level performance but also rank in the top two among ~200-300 participants in all four IOAA theory exams evaluated (2022-2025). In comparison, results on the data analysis exams show more divergence. GPT-5 still excels in the exams with an 88.5% average score, ranking top 10 among the participants in the four most recent IOAAs, while other models' performances drop to 48-76%. Furthermore, our in-depth error analysis underscores conceptual reasoning, geometric reasoning, and spatial visualization (52-79% accuracy) as consistent weaknesses among all LLMs. Hence, although LLMs approach peak human performance in theory exams, critical gaps must be addressed before they can serve as autonomous research agents in astronomy.

This report summarizes insights from the 2025 Workshop on Next-Generation Ecosystems for Scientific Computing: Harnessing Community, Software, and AI for Cross-Disciplinary Team Science, which convened more than 40 experts from national laboratories, academia, industry, and community organizations to chart a path toward more powerful, sustainable, and collaborative scientific software ecosystems. To address urgent challenges at the intersection of high-performance computing (HPC), AI, and scientific software, participants envisioned agile, robust ecosystems built through socio-technical co-design--the intentional integration of social and technical components as interdependent parts of a unified strategy. This approach combines advances in AI, HPC, and software with new models for cross-disciplinary collaboration, training, and workforce development. Key recommendations include building modular, trustworthy AI-enabled scientific software systems; enabling scientific teams to integrate AI systems into their workflows while preserving human creativity, trust, and scientific rigor; and creating innovative training pipelines that keep pace with rapid technological change. Pilot projects were identified as near-term catalysts, with initial priorities focused on hybrid AI/HPC infrastructure, cross-disciplinary collaboration and pedagogy, responsible AI guidelines, and prototyping of public-private partnerships. This report presents a vision of next-generation ecosystems for scientific computing where AI, software, hardware, and human expertise are interwoven to drive discovery, expand access, strengthen the workforce, and accelerate scientific progress.