AI Scientific Assistant Core (AISAC) is an integrated multi-agent system developed at Argonne National Laboratory for scientific and engineering workflows. AISAC builds on established technologies - LangGraph for orchestration, FAISS for vector search, and SQLite for persistence - and integrates them into a unified system prototype focused on transparency, provenance tracking, and scientific adaptability. The system implements a Router-Planner-Coordinator workflow and an optional Evaluator role, using prompt-engineered agents coordinated via LangGraph's StateGraph and supported by helper agents such as a Researcher. Each role is defined through custom system prompts that enforce structured JSON outputs. A hybrid memory approach (FAISS + SQLite) enables both semantic retrieval and structured conversation history. An incremental indexing strategy based on file hashing minimizes redundant re-embedding when scientific corpora evolve. A configuration-driven project bootstrap layer allows research teams to customize tools, prompts, and data sources without modifying core code. All agent decisions, tool invocations, and retrievals are logged and visualized through a custom Gradio interface, providing step-by-step transparency for each reasoning episode. The authors have applied AISAC to multiple research areas at Argonne, including specialized deployments for waste-to-products research and energy process safety, as well as general-purpose scientific assistance, demonstrating its cross-domain applicability.

Microbial Fuel Cells (MFCs) offer a promising pathway for sustainable energy generation by converting organic matter into electricity through microbial processes. A key factor influencing MFC performance is the anode structure, where design and material properties play a crucial role. Existing predictive models struggle to capture the complex geometric dependencies necessary to optimize these structures. To solve this problem, we propose KANGURA: Kolmogorov-Arnold Network-Based Geometry-Aware Learning with Unified Representation Attention. KANGURA introduces a new approach to three-dimensional (3D) machine learning modeling. It formulates prediction as a function decomposition problem, where Kolmogorov-Arnold Network (KAN)- based representation learning reconstructs geometric relationships without a conventional multi- layer perceptron (MLP). To refine spatial understanding, geometry-disentangled representation learning separates structural variations into interpretable components, while unified attention mechanisms dynamically enhance critical geometric regions. Experimental results demonstrate that KANGURA outperforms over 15 state-of-the-art (SOTA) models on the ModelNet40 benchmark dataset, achieving 92.7% accuracy, and excels in a real-world MFC anode structure problem with 97% accuracy. This establishes KANGURA as a robust framework for 3D geometric modeling, unlocking new possibilities for optimizing complex structures in advanced manufacturing and quality-driven engineering applications.

Mobile devices increasingly require the parallel execution of several computing tasks offloaded at the wireless edge. Existing communication systems only support parallel transmissions at the bit level, which fundamentally limits the number of tasks that can be concurrently processed. To address this bottleneck, this paper introduces the new concept of Semantic Multiplexing. Our approach shifts stream multiplexing from bits to tasks by merging multiple task-related compressed representations into a single semantic representation. As such, Semantic Multiplexing can multiplex more tasks than the number of physical channels without adding antennas or widening bandwidth by extending the effective degrees of freedom at the semantic layer, without contradicting Shannon capacity rules. We have prototyped Semantic Multiplexing on an experimental testbed with Jetson Orin Nano and millimeter-wave software-defined radios and tested its performance on image classification and sentiment analysis while comparing to several existing baselines in semantic communications. Our experiments demonstrate that Semantic Multiplexing allows jointly processing multiple tasks at the semantic level while maintaining sufficient task accuracy. For example, image classification accuracy drops by less than 4% when increasing from 2 to 8 the number of tasks multiplexed over a 4$\times$4 channel. Semantic Multiplexing reduces latency, energy consumption, and communication load respectively by up to 8$\times$, 25$\times$, and 54$\times$ compared to the baselines while keeping comparable performance. We pledge to publicly share the complete software codebase and the collected datasets for reproducibility.

Probabilistic forecasting is not only a way to add more information to a prediction of the future, but it also builds on weaknesses in point prediction. Sudden changes in a time series can still be captured by a cumulative distribution function (CDF), while a point prediction is likely to miss it entirely. The modeling of CDFs within forecasts has historically been limited to parametric approaches, but due to recent advances, this no longer has to be the case. We aim to advance the fields of probabilistic forecasting and monotonic networks by connecting them and propose an approach that permits the forecasting of implicit, complete, and nonparametric CDFs. For this purpose, we propose an adaptation to deep lattice networks (DLN) for monotonically constrained simultaneous/implicit quantile regression in time series forecasting. Quantile regression usually produces quantile crossovers, which need to be prevented to achieve a legitimate CDF. By leveraging long short term memory units (LSTM) as the embedding layer, and spreading quantile inputs to all sub-lattices of a DLN with an extended output size, we can produce a multi-horizon forecast of an implicit CDF due to the monotonic constraintability of DLNs that prevent quantile crossovers. We compare and evaluate our approach's performance to relevant state of the art within the context of a highly relevant application of time series forecasting: Day-ahead, hourly forecasts of solar irradiance observations. Our experiments show that the adaptation of a DLN performs just as well or even better than an unconstrained approach. Further comparison of the adapted DLN against a scalable monotonic neural network shows that our approach performs better. With this adaptation of DLNs, we intend to create more interest and crossover investigations in techniques of monotonic neural networks and probabilistic forecasting.

End-to-end (E2E) autonomous driving heavily relies on closed-loop simulation, where perception, planning, and control are jointly trained and evaluated in interactive environments. Yet, most existing datasets are collected from the real world under non-interactive conditions, primarily supporting open-loop learning while offering limited value for closed-loop testing. Due to the lack of standardized, large-scale, and thoroughly verified datasets to facilitate learning of meaningful intermediate representations, such as bird's-eye-view (BEV) features, closed-loop E2E models remain far behind even simple rule-based baselines. To address this challenge, we introduce nuCarla, a large-scale, nuScenes-style BEV perception dataset built within the CARLA simulator. nuCarla features (1) full compatibility with the nuScenes format, enabling seamless transfer of real-world perception models; (2) a dataset scale comparable to nuScenes, but with more balanced class distributions; (3) direct usability for closed-loop simulation deployment; and (4) high-performance BEV backbones that achieve state-of-the-art detection results. By providing both data and models as open benchmarks, nuCarla substantially accelerates closed-loop E2E development, paving the way toward reliable and safety-aware research in autonomous driving.

Uncertainty-aware prediction is essential for safe motion planning, especially when using learned models to forecast the behavior of surrounding agents. Conformal prediction is a statistical tool often used to produce uncertainty-aware prediction regions for machine learning models. Most existing frameworks utilizing conformal prediction-based uncertainty predictions assume that the surrounding agents are non-interactive. This is because in closed-loop, as uncertainty-aware agents change their behavior to account for prediction uncertainty, the surrounding agents respond to this change, leading to a distribution shift which we call endogenous distribution shift. To address this challenge, we introduce an iterative conformal prediction framework that systematically adapts the uncertainty-aware ego-agent controller to the endogenous distribution shift. The proposed method provides probabilistic safety guarantees while adapting to the evolving behavior of reactive, non-ego agents. We establish a model for the endogenous distribution shift and provide the conditions for the iterative conformal prediction pipeline to converge under such a distribution shift. We validate our framework in simulation for 2- and 3- agent interaction scenarios, demonstrating collision avoidance without resulting in overly conservative behavior and an overall improvement in success rates of up to 9.6% compared to other conformal prediction-based baselines.

Augmenting Large Language Models (LLMs) with external tools enables them to execute complex, multi-step tasks. However, tool learning is hampered by the static synthetic data pipelines where data generation and model training are executed as two separate, non-interactive processes. This approach fails to adaptively focus on a model's specific weaknesses and allows noisy labels to persist, degrading training efficiency. We introduce LoopTool, a fully automated, model-aware data evolution framework that closes this loop by tightly integrating data synthesis and model training. LoopTool iteratively refines both the data and the model through three synergistic modules: (1) Greedy Capability Probing (GCP) diagnoses the model's mastered and failed capabilities; (2) Judgement-Guided Label Verification (JGLV) uses an open-source judge model to find and correct annotation errors, progressively purifying the dataset; and (3) Error-Driven Data Expansion (EDDE) generates new, challenging samples based on identified failures. This closed-loop process operates within a cost-effective, open-source ecosystem, eliminating dependence on expensive closed-source APIs. Experiments show that our 8B model trained with LoopTool significantly surpasses its 32B data generator and achieves new state-of-the-art results on the BFCL-v3 and ACEBench benchmarks for its scale. Our work demonstrates that closed-loop, self-refining data pipelines can dramatically enhance the tool-use capabilities of LLMs.

This paper presents a detailed comparative analysis of the performance of three major Python data manipulation libraries - Pandas, Polars, and Dask - specifically when embedded within complete deep learning (DL) training and inference pipelines. The research bridges a gap in existing literature by studying how these libraries interact with substantial GPU workloads during critical phases like data loading, preprocessing, and batch feeding. The authors measured key performance indicators including runtime, memory usage, disk usage, and energy consumption (both CPU and GPU) across various machine learning models and datasets.

Failures are the norm in highly complex and heterogeneous devices spanning the distributed computing continuum (DCC), from resource-constrained IoT and edge nodes to high-performance computing systems. Ensuring reliability and global consistency across these layers remains a major challenge, especially for AI-driven workloads requiring real-time, adaptive coordination. This work-in-progress paper introduces a Probabilistic Active Inference Resilience Agent (PAIR-Agent) to achieve resilience in DCC systems. PAIR-Agent performs three core operations: (i) constructing a causal fault graph from device logs, (ii) identifying faults while managing certainties and uncertainties using Markov blankets and the free energy principle, and (iii) autonomously healing issues through active inference. Through continuous monitoring and adaptive reconfiguration, the agent maintains service continuity and stability under diverse failure conditions. Theoretical validations confirm the reliability and effectiveness of the proposed framework.

Diffusion models (DMs) have emerged as powerful image priors in Bayesian computational imaging. Two primary strategies have been proposed for leveraging DMs in this context: Plug-and-Play methods, which are zero-shot and highly flexible but rely on approximations; and specialized conditional DMs, which achieve higher accuracy and faster inference for specific tasks through supervised training. In this work, we introduce a novel framework that integrates deep unfolding and model distillation to transform a DM image prior into a few-step conditional model for posterior sampling. A central innovation of our approach is the unfolding of a Markov chain Monte Carlo (MCMC) algorithm - specifically, the recently proposed LATINO Langevin sampler (Spagnoletti et al., 2025) - representing the first known instance of deep unfolding applied to a Monte Carlo sampling scheme. We demonstrate our proposed unfolded and distilled samplers through extensive experiments and comparisons with the state of the art, where they achieve excellent accuracy and computational efficiency, while retaining the flexibility to adapt to variations in the forward model at inference time.