Rapid yet accurate simulations of fluid dynamics around complex geometries is critical in a variety of engineering and scientific applications, including aerodynamics and biomedical flows. However, while scientific machine learning (SciML) has shown promise, most studies are constrained to simple geometries, leaving complex, real-world scenarios underexplored. This study addresses this gap by benchmarking diverse SciML models, including neural operators and vision transformer-based foundation models, for fluid flow prediction over intricate geometries. Using a high-fidelity dataset of steady-state flows across various geometries, we evaluate the impact of geometric representations -- Signed Distance Fields (SDF) and binary masks -- on model accuracy, scalability, and generalization. Central to this effort is the introduction of a novel, unified scoring framework that integrates metrics for global accuracy, boundary layer fidelity, and physical consistency to enable a robust, comparative evaluation of model performance. Our findings demonstrate that foundation models significantly outperform neural operators, particularly in data-limited scenarios, and that SDF representations yield superior results with sufficient training data. Despite these advancements, all models struggle with out-of-distribution generalization, highlighting a critical challenge for future SciML applications. By advancing both evaluation methodologies and modeling capabilities, this work paves the way for robust and scalable ML solutions for fluid dynamics across complex geometries.

In this work, we study LLMs from a carbon emission perspective, addressing both operational and embodied emissions, and paving the way for sustainable LLM serving. We characterize the performance and energy of LLaMA with 1B, 3B, and 7B parameters using two Nvidia GPU types, a latest-generation RTX6000 Ada and an older-generation T4. We analytically model operational carbon emissions based on energy consumption and carbon intensities from three grid regions -- each representing a different energy source mix, and embodied carbon emissions based on chip area and memory size. Our characterization and modeling provide us with an in-depth understanding of the performance, energy, and carbon emissions of LLM serving. Our findings highlight the potential for optimizing sustainable LLM serving systems by considering both operational and embodied carbon emissions simultaneously.

Applying Large language models (LLMs) within specific domains requires substantial adaptation to account for the unique terminologies, nuances, and context-specific challenges inherent to those areas. Here, we introduce DropMicroFluidAgents (DMFAs), an advanced language-driven framework leveraging state-of-the-art pre-trained LLMs. DMFAs employs LLM agents to perform two key functions: (1) delivering focused guidance, answers, and suggestions specific to droplet microfluidics and (2) generating machine learning models to optimise and automate the design of droplet microfluidic devices, including the creation of code-based computer-aided design (CAD) scripts to enable rapid and precise design execution. Experimental evaluations demonstrated that the integration of DMFAs with the LLAMA3.1 model yielded the highest accuracy of 76.15%, underscoring the significant performance enhancement provided by agent integration. This effect was particularly pronounced when DMFAs were paired with the GEMMA2 model, resulting in a 34.47% improvement in accuracy compared to the standalone GEMMA2 configuration. This study demonstrates the effective use of LLM agents in droplet microfluidics research as powerful tools for automating workflows, synthesising knowledge, optimising designs, and interacting with external systems. These capabilities enable their application across education and industrial support, driving greater efficiency in scientific discovery and innovation.

We introduce new \emph{soft diamond} regularizers that both improve synaptic sparsity and maintain classification accuracy in deep neural networks. These parametrized regularizers outperform the state-of-the-art hard-diamond Laplacian regularizer of Lasso regression and classification. They use thick-tailed symmetric alpha-stable ($\mathcal{S \alpha S}$) bell-curve synaptic weight priors that are not Gaussian and so have thicker tails. The geometry of the diamond-shaped constraint set varies from a circle to a star depending on the tail thickness and dispersion of the prior probability density function. Training directly with these priors is computationally intensive because almost all $\mathcal{S \alpha S}$ probability densities lack a closed form. A precomputed look-up table removed this computational bottleneck. We tested the new soft diamond regularizers with deep neural classifiers on the three datasets CIFAR-10, CIFAR-100, and Caltech-256. The regularizers improved the accuracy of the classifiers. The improvements included $4.57\%$ on CIFAR-10, $4.27\%$ on CIFAR-100, and $6.69\%$ on Caltech-256. They also outperformed $L_2$ regularizers on all the test cases. Soft diamond regularizers also outperformed $L_1$ lasso or Laplace regularizers because they better increased sparsity while improving classification accuracy. Soft-diamond priors substantially improved accuracy on CIFAR-10 when combined with dropout, batch, or data-augmentation regularization.

Anomaly detection (AD) plays a crucial role in time series applications, primarily because time series data is employed across real-world scenarios. Detecting anomalies poses significant challenges since anomalies take diverse forms making them hard to pinpoint accurately. Previous research has explored different AD models, making specific assumptions with varying sensitivity toward particular anomaly types. To address this issue, we propose a novel model selection for unsupervised AD using a combination of time series forest (TSF) and reinforcement learning (RL) approaches that dynamically chooses an AD technique. Our approach allows for effective AD without explicitly depending on ground truth labels that are often scarce and expensive to obtain. Results from the real-time series dataset demonstrate that the proposed model selection approach outperforms all other AD models in terms of the F1 score metric. For the synthetic dataset, our proposed model surpasses all other AD models except for KNN, with an impressive F1 score of 0.989. The proposed model selection framework also exceeded the performance of GPT-4 when prompted to act as an anomaly detector on the synthetic dataset. Exploring different reward functions revealed that the original reward function in our proposed AD model selection approach yielded the best overall scores. We evaluated the performance of the six AD models on an additional three datasets, having global, local, and clustered anomalies respectively, showing that each AD model exhibited distinct performance depending on the type of anomalies. This emphasizes the significance of our proposed AD model selection framework, maintaining high performance across all datasets, and showcasing superior performance across different anomaly types.

GUIs have long been central to human-computer interaction, providing an intuitive and visually-driven way to access and interact with digital systems. The advent of LLMs, particularly multimodal models, has ushered in a new era of GUI automation. They have demonstrated exceptional capabilities in natural language understanding, code generation, and visual processing. This has paved the way for a new generation of LLM-brained GUI agents capable of interpreting complex GUI elements and autonomously executing actions based on natural language instructions. These agents represent a paradigm shift, enabling users to perform intricate, multi-step tasks through simple conversational commands. Their applications span across web navigation, mobile app interactions, and desktop automation, offering a transformative user experience that revolutionizes how individuals interact with software. This emerging field is rapidly advancing, with significant progress in both research and industry. To provide a structured understanding of this trend, this paper presents a comprehensive survey of LLM-brained GUI agents, exploring their historical evolution, core components, and advanced techniques. We address research questions such as existing GUI agent frameworks, the collection and utilization of data for training specialized GUI agents, the development of large action models tailored for GUI tasks, and the evaluation metrics and benchmarks necessary to assess their effectiveness. Additionally, we examine emerging applications powered by these agents. Through a detailed analysis, this survey identifies key research gaps and outlines a roadmap for future advancements in the field. By consolidating foundational knowledge and state-of-the-art developments, this work aims to guide both researchers and practitioners in overcoming challenges and unlocking the full potential of LLM-brained GUI agents.

Modern Question Answering (QA) and Reasoning approaches based on Large Language Models (LLMs) commonly use prompting techniques, such as Chain-of-Thought (CoT), assuming the resulting generation will have a more granular exploration and reasoning over the question space and scope. However, such methods struggle with generating outputs that are faithful to the intermediate chain of reasoning produced by the model. On the other end of the spectrum, neuro-symbolic methods such as Faithful CoT (F-CoT) propose to combine LLMs with external symbolic solvers. While such approaches boast a high degree of faithfulness, they usually require a model trained for code generation and struggle with tasks that are ambiguous or hard to formalise strictly. We introduce $\textbf{F}$aithful $\textbf{L}$ogic-$\textbf{A}$ided $\textbf{R}$easoning and $\textbf{E}$xploration ($\textbf{FLARE}$), a novel interpretable approach for traversing the problem space using task decompositions. We use the LLM to plan a solution, soft-formalise the query into facts and predicates using a logic programming code and simulate that code execution using an exhaustive multi-hop search over the defined space. Our method allows us to compute the faithfulness of the reasoning process w.r.t. the generated code and analyse the steps of the multi-hop search without relying on external solvers. Our methods achieve SOTA results on $\mathbf{7}$ out of $\mathbf{9}$ diverse reasoning benchmarks. We also show that model faithfulness positively correlates with overall performance and further demonstrate that $\textbf{FLARE}$ allows pinpointing the decisive factors sufficient for and leading to the correct answer with optimal reasoning during the multi-hop search.

Timeseria is an object-oriented time series processing library implemented in Python, which aims at making it easier to manipulate time series data and to build statistical and machine learning models on top of it. Unlike common data analysis frameworks, it builds up from well defined and reusable logical units (objects), which can be easily combined together in order to ensure a high level of consistency. Thanks to this approach, Timeseria can address by design several non-trivial issues which are often underestimated, such as handling data losses, non-uniform sampling rates, differences between aggregated data and punctual observations, time zones, daylight saving times, and more. Timeseria comes with a comprehensive set of base data structures, data transformations for resampling and aggregation, common data manipulation operations, and extensible models for data reconstruction, forecasting and anomaly detection. It also integrates a fully featured, interactive plotting engine capable of handling even millions of data points. Time series represent the evolution of a phenomena over time, and their analysis is essential to capture the dynamics of the phenomena being studied, understand cause-and-effect relationships, and make predictions. However, a typical time series processing pipeline -- loading a data set, cleaning and plotting it, performing some operations, applying some models and inspecting the results -- still feels unnecessarily cumbersome. Scientists, engineers, analysts, and many other professional figures spend a considerable amount of time on repetitive procedures and on getting their code to work, instead of focusing on their core tasks.

Recently, many studies have increasingly explored the use of large language models (LLMs) to generate research ideas and scientific hypotheses. However, real-world research and development often require solving complex, interdisciplinary challenges where solutions may not be readily found through existing knowledge related to the problem. Therefore, it is desirable to leverage the vast, comprehensive knowledge of LLMs to generate effective, breakthrough solutions by integrating various perspectives from other disciplines. Here, we propose SELLM (Solution Enumeration via comprehensive List and LLM), a framework leveraging LLMs and structured guidance using MECE (Mutually Exclusive, Collectively Exhaustive) principles, such as International Patent Classification (IPC) and the periodic table of elements. SELLM systematically constructs comprehensive expert agents from the list to generate cross-disciplinary and effective solutions. To evaluate SELLM's practicality, we applied it to two challenges: improving light extraction in organic light-emitting diode (OLED) lighting and developing electrodes for next-generation memory materials. The results demonstrate that SELLM significantly facilitates the generation of effective solutions compared to cases without specific customization or effort, showcasing the potential of SELLM to enable LLMs to generate effective solutions even for challenging problems.

We study a networked economic system composed of $n$ producers supplying a single homogeneous good to a number of geographically separated markets and of a centralized authority, called the market maker. Producers compete \`a la Cournot, by choosing the quantities of good to supply to each market they have access to in order to maximize their profit. Every market is characterized by its inverse demand functions returning the unit price of the considered good as a function of the total available quantity. Markets are interconnected by a dispatch network through which quantities of the considered good can flow within finite capacity constraints. Such flows are determined by the market maker, who aims at maximizing a designated welfare function. We model such competition as a strategic game with $n+1$ players: the producers and the market game. For this game, we first establish the existence of Nash equilibria under standard concavity assumptions. We then identify sufficient conditions for the game to be potential with an essentially unique Nash equilibrium. Next, we present a general result that connects the optimal action of the market maker with the capacity constraints imposed on the network. For the commonly used Walrasian welfare, our finding proves a connection between capacity bottlenecks in the market network and the emergence of price differences between markets separated by saturated lines. This phenomenon is frequently observed in real-world scenarios, for instance in power networks. Finally, we validate the model with data from the Italian day-ahead electricity market.