With increasing processing power, deploying AI models for remote sensing directly onboard satellites is becoming feasible. However, new constraints arise, mainly when using raw, unprocessed sensor data instead of preprocessed ground-based products. While current solutions primarily rely on preprocessed sensor images, few approaches directly leverage raw data. This study investigates the effects of utilising raw data on deep learning models for object detection and classification tasks. We introduce a simulation workflow to generate raw-like products from high-resolution L1 imagery, enabling systemic evaluation. Two object detection models (YOLOv11n and YOLOX-S) are trained on both raw and L1 datasets, and their performance is compared using standard detection metrics and explainability tools. Results indicate that while both models perform similarly at low to medium confidence thresholds, the model trained on raw data struggles with object boundary identification at high confidence levels. It suggests that adapting AI architectures with improved contouring methods can enhance object detection on raw images, improving onboard AI for remote sensing.

Traditionally, property-guided optimization has relied on expert intuition [1] and several rounds of trial, error, and human-inspired optimization, occasionally supported by computer simulations. Alternatively, computer-assisted approaches have employed virtual screening [2] or optimization algorithms such as genetic algorithms (GAs) [3-5]. More recently, with the surge of deep learning, deep generative models have emerged, specifically designed to operate in chemical space and tackle inverse molecular design [6-8]. This has led to the development of numerous algorithmic approaches for this purpose, with the most popular including variational autoencoders (VAEs) [9, 10], generative adversarial networks (GANs) [11, 12], and reinforcement learning (RL) [13, 14].

Each of these scenarios requires a complex balance between multiple desired properties for a realistic inverse design.

Here, we present the outcomes from the second Large Language Model (LLM) Hackathon for Applications in Materials Science and Chemistry, which engaged participants across global hybrid locations, resulting in 34 team submissions. The submissions spanned seven key application areas and demonstrated the diverse utility of LLMs for applications in (1) molecular and material property prediction; (2) molecular and material design; (3) automation and novel interfaces; (4) scientific communication and education; (5) research data management and automation; (6) hypothesis generation and evaluation; and (7) knowledge extraction and reasoning from scientific literature. Each team submission is presented in a summary table with links to the code and as brief papers in the appendix. Beyond team results, we discuss the hackathon event and its hybrid format, which included physical hubs in Toronto, Montreal, San Francisco, Berlin, Lausanne, and Tokyo, alongside a global online hub to enable local and virtual collaboration. Overall, the event highlighted significant improvements in LLM capabilities since the previous year's hackathon, suggesting continued expansion of LLMs for applications in materials science and chemistry research. These outcomes demonstrate the dual utility of LLMs as both multipurpose models for diverse machine learning tasks and platforms for rapid prototyping custom applications in scientific research.

Monte Carlo (MC) simulations, particularly using FLUKA, are essential for replicating real-world scenarios across scientific and engineering fields. Despite the robustness and versatility, FLUKA faces significant limitations in automation and integration with external post-processing tools, leading to workflows with a steep learning curve, which are time-consuming and prone to human errors. Traditional methods involving the use of shell and Python scripts, MATLAB, and Microsoft Excel require extensive manual intervention and lack flexibility, adding complexity to evolving scenarios. This study explores the potential of Large Language Models (LLMs) and AI agents to address these limitations. AI agents, integrate natural language processing with autonomous reasoning for decision-making and adaptive planning, making them ideal for automation. We introduce AutoFLUKA, an AI agent application developed using the LangChain Python Framework to automate typical MC simulation workflows in FLUKA. AutoFLUKA can modify FLUKA input files, execute simulations, and efficiently process results for visualization, significantly reducing human labor and error. Our case studies demonstrate that AutoFLUKA can handle both generalized and domain-specific cases, such as Microdosimetry, with an streamlined automated workflow, showcasing its scalability and flexibility. The study also highlights the potential of Retrieval Augmentation Generation (RAG) tools to act as virtual assistants for FLUKA, further improving user experience, time and efficiency. In conclusion, AutoFLUKA represents a significant advancement in automating MC simulation workflows, offering a robust solution to the inherent limitations. This innovation not only saves time and resources but also opens new paradigms for research and development in high energy physics, medical physics, nuclear engineering space and environmental science.

Simulation workflow is a top-level model for the design and control of simulation process. It connects multiple simulation components with time and interaction restrictions to form a complete simulation system. Before the construction and evaluation of the component models, the validation of upper-layer simulation workflow is of the most importance in a simulation system. However, the methods especially for validating simulation workflow is very limit. Many of the existing validation techniques are domain-dependent with cumbersome questionnaire design and expert scoring. Therefore, this paper present an empirical learning-based validation procedure to implement a semi-automated evaluation for simulation workflow. First, representative features of general simulation workflow and their relations with validation indices are proposed. The calculation process of workflow credibility based on Analytic Hierarchy Process (AHP) is then introduced. In order to make full use of the historical data and implement more efficient validation, four learning algorithms, including back propagation neural network (BPNN), extreme learning machine (ELM), evolving new-neuron (eNFN) and fast incremental gaussian mixture model (FIGMN), are introduced for constructing the empirical relation between the workflow credibility and its features. A case study on a landing-process simulation workflow is established to test the feasibility of the proposed procedure. The experimental results also provide some useful overview of the state-of-the-art learning algorithms on the credibility evaluation of simulation models.