Numerical simulations have revolutionized the industrial design process by reducing prototyping costs, design iterations, and enabling product engineers to explore the design space more efficiently. However, the growing scale of simulations demands substantial expert knowledge, computational resources, and time. A key challenge is identifying input parameters that yield optimal results, as iterative simulations are costly and can have a large environmental impact. This paper presents an AI-assisted workflow that reduces expert involvement in parameter optimization through the use of Bayesian optimization. Furthermore, we present an active learning variant of the approach, assisting the expert if desired. A deep learning model provides an initial parameter estimate, from which the optimization cycle iteratively refines the design until a termination condition (e.g., energy budget or iteration limit) is met. We demonstrate our approach, based on a sheet metal forming process, and show how it enables us to accelerate the exploration of the design space while reducing the need for expert involvement.

While the increased integration of AI technologies into interactive systems enables them to solve an increasing number of tasks, the black-box problem of AI models continues to spread throughout the interactive system as a whole. Explainable AI (XAI) techniques can make AI models more accessible by employing post-hoc methods or transitioning to inherently interpretable models. While this makes individual AI models clearer, the overarching system architecture remains opaque. This challenge not only pertains to standard XAI techniques but also to human examination and conversational XAI approaches that need access to model internals to interpret them correctly and completely. To this end, we propose conceptually representing such interactive systems as sequences of structural building blocks. These include the AI models themselves, as well as control mechanisms grounded in literature. The structural building blocks can then be explained through complementary explanatory building blocks, such as established XAI techniques like LIME and SHAP. The flow and APIs of the structural building blocks form an unambiguous overview of the underlying system, serving as a communication basis for both human and automated agents, thus aligning human and machine interpretability of the embedded AI models. In this paper, we present our flow-based approach and a selection of building blocks as MATCH: a framework for engineering Multi-Agent Transparent and Controllable Human-centered systems. This research contributes to the field of (conversational) XAI by facilitating the integration of interpretability into existing interactive systems.

The application of machine learning (ML) methods, a subfield of artificial intelligence (AI), to the solution of electromagnetic boundary value problems (BVPs) is currently a highly active area of research. Deep neural networks such as neural operators (Kovachki et al. 2023) and physics-informed neural networks, in which information about the BVP (and possibly measurement data) is integrated into the loss function of the network, often aim to replace traditional numerical methods such as the finite element (FE) method, compare, for example, with (Guo et al. 2025; Rezende and Schuhmann 2025). This work addresses an orthogonal problem: How can AI methods be used to reduce the time required to set up electromagnetic simulation models, rather than solving the numerical models themselves? The focus is thus on the assisted generation of simulation models, whereby the numerical scheme itself remains unaffected. A conceptually related direction has recently emerged in the computational fluid dynamics (CFD) community.

Workshop Goals This workshop aimed to identify initial challenges and opportunities for national resources for AI research (e.g., compute, data, models, etc.) and to facilitate planning for the envisioned National AI Research Resource (NAIRR). Participants included AI and cyberinfrastructure (CI) experts. Significant Findings 1. AI researchers confront unprecedented scale that goes well beyond generative AI 2. National investments in AI research resources have been insufficient 3. The suboptimal usability of current resources is compromising AI investigation topics 4. The cadence and intensity of AI conference publications is unlike other research areas 5. Better practices for managing local resources are needed 6. Access to AI research resources is very uneven for different institutions 7. There is an opportunity for greater alignment between CI and AI efforts 8. AI research needs warrant unique approaches to CI and to national shared resources Critical Needs Participants identified ten prototypical AI workflows in two major areas with an immediate need for large-scale resources.

The sustainability of AI systems depends on the capacity of project teams to proceed with a continuous sensitivity to their potential real-world impacts and transformative effects. Stakeholder Impact Assessments (SIAs) are governance mechanisms that enable this kind of responsiveness. They are tools that create a procedure for, and a means of documenting, the collaborative evaluation and reflective anticipation of the possible harms and benefits of AI innovation projects. SIAs are not one-off governance actions. They require project teams to pay continuous attention to the dynamic and changing character of AI production and use and to the shifting conditions of the real-world environments in which AI technologies are embedded. This workbook is part two of two workbooks on AI Sustainability. It provides a template of the SIA and activities that allow a deeper dive into crucial parts of it. It discusses methods for weighing values and considering trade-offs during the SIA. And, it highlights the need to treat the SIA as an end-to-end process of responsive evaluation and re-assessment.

Generative AI brings novel and impressive abilities to help people in everyday tasks. There are many AI workflows that solve real and complex problems by chaining AI outputs together with human interaction. Although there is an undeniable lure of AI, it's uncertain how useful generative AI workflows are after the novelty wears off. Additionally, tools built with generative AI have the potential to be personalized and adapted quickly and easily, but do users take advantage of the potential to customize? We conducted a three-week longitudinal study with 12 users to understand the familiarization and customization of generative AI tools for science communication. Our study revealed that the familiarization phase lasts for 4.3 sessions, where users explore the capabilities of the workflow and which aspects they find useful. After familiarization, the perceived utility of the system is rated higher than before, indicating that the perceived utility of AI is not just a novelty effect. The increase in benefits mainly comes from end-users' ability to customize prompts, and thus appropriate the system to their own needs. This points to a future where generative AI systems can allow us to design for appropriation.

In the pursuit of novel catalyst development to address pressing environmental concerns and energy demand, conventional design and optimization methods often fall short due to the complexity and vastness of the catalyst parameter space. The advent of Machine Learning (ML) has ushered in a new era in the field of catalyst optimization, offering potential solutions to the shortcomings of traditional techniques. However, existing methods fail to effectively harness the wealth of information contained within the burgeoning body of scientific literature on catalyst synthesis. To address this gap, this study proposes an innovative Artificial Intelligence (AI) workflow that integrates Large Language Models (LLMs), Bayesian optimization, and an active learning loop to expedite and enhance catalyst optimization. Our methodology combines advanced language understanding with robust optimization strategies, effectively translating knowledge extracted from diverse literature into actionable parameters for practical experimentation and optimization. In this article, we demonstrate the application of this AI workflow in the optimization of catalyst synthesis for ammonia production. The results underscore the workflow's ability to streamline the catalyst development process, offering a swift, resource-efficient, and highprecision alternative to conventional methods. Keywords: Catalysts; Large Language Models; Active Learning; Bayesian Optimization; Ammonia Synthesis 1. Introduction The development of novel catalysts to address increasing energy demand and consumption has become an urgent task in the realm of renewable energy This surge is driven not only by escalating demands from applications in process optimization, yield improvement, and energy saving but also by a heightened awareness and concern for environmental issues, particularly the increase in carbon dioxide emissions. Several optimization strategies are conventionally employed to identify the optimal set of condition parameters, thereby enhancing the performance of the catalyst. The'One Factor At a Time' (OFAT) method is frequently employed as an alternative technique for chemical process optimization and comprehension While these conventional optimization methods and their advancements have undeniably made significant contributions to the field, certain gaps persist that limit their full potential in optimizing catalyst synthesis. The predominant reliance on the empirical knowledge and intuition of seasoned chemists, while invaluable, is not systematically scalable and transferable. Techniques like OFAT and DoE, though statistically rigorous, are often unable to keep pace with the sheer complexity and vastness of the catalyst parameter space, leaving much of it unexplored and underutilized.

This is the fourth course in the IBM AI Enterprise Workflow Certification specialization. You are STRONGLY encouraged to complete these courses in order as they are not individual independent courses, but part of a workflow where each course builds on the previous ones. Course 4 covers the next stage of the workflow, setting up models and their associated data pipelines for a hypothetical streaming media company. The first topic covers the complex topic of evaluation metrics, where you will learn best practices for a number of different metrics including regression metrics, classification metrics, and multi-class metrics, which you will use to select the best model for your business challenge. The next topics cover best practices for different types of models including linear models, tree-based models, and neural networks.

This is the fifth course in the IBM AI Enterprise Workflow Certification specialization. You are STRONGLY encouraged to complete these courses in order as they are not individual independent courses, but part of a workflow where each course builds on the previous ones. This course introduces you to an area that few data scientists are able to experience: Deploying models for use in large enterprises. Apache Spark is a very commonly used framework for running machine learning models. Best practices for using Spark will be covered in this course.

Prior to this pandemic year of 2021, the term "supply chain" didn't raise many red flags for most consumers, frankly because they didn't have to think about it. Buyers were so accustomed to getting things on schedule that it rarely became a regular topic of conversation. That all changed in the second half of 2021. With the pandemic slowing down production lines and transportation in faraway places, the term "supply chain" is now regularly in headlines. This has been the greatest shock to global supply chains in modern history.