The discovery of novel Ionic Liquids (ILs) is hindered by critical challenges in property prediction, including limited data, poor model accuracy, and fragmented workflows. Leveraging the power of Large Language Models (LLMs), we introduce AIonopedia, to the best of our knowledge, the first LLM agent for IL discovery. Powered by an LLM-augmented multimodal domain foundation model for ILs, AIonopedia enables accurate property predictions and incorporates a hierarchical search architecture for molecular screening and design. Trained and evaluated on a newly curated and comprehensive IL dataset, our model delivers superior performance. Complementing these results, evaluations on literature-reported systems indicate that the agent can perform effective IL modification. Moving beyond offline tests, the practical efficacy was further confirmed through real-world wet-lab validation, in which the agent demonstrated exceptional generalization capabilities on challenging out-of-distribution tasks, underscoring its ability to accelerate real-world IL discovery.

Large language models (LLMs) are increasingly tasked with generating structured outputs. While structured generation methods ensure validity, they often lack output diversity, a critical limitation that we confirm in our preliminary study. We propose a novel method to enhance diversity in automaton-based structured generation. Our approach utilizes automata traversal history to steer LLMs towards novel structural patterns. Evaluations show our method significantly improves structural and content diversity while maintaining comparable generation efficiency. Furthermore, we conduct a case study showcasing the effectiveness of our method in generating diverse test cases for testing open-source libraries.

Operational safety at mission-critical work sites is a top priority given the complex and hazardous nature of daily tasks. This paper presents the Human-Agent Risk Navigation and Event Safety System (HARNESS), a modular AI framework designed to forecast hazardous events and analyze operational risks in U.S. Department of Energy (DOE) environments. HARNESS integrates Large Language Models (LLMs) with structured work data, historical event retrieval, and risk analysis to proactively identify potential hazards. A human-in-the-loop mechanism allows subject matter experts (SMEs) to refine predictions, creating an adaptive learning loop that enhances performance over time. By combining SME collaboration with iterative agentic reasoning, HARNESS improves the reliability and efficiency of predictive safety systems. Preliminary deployment shows promising results, with future work focusing on quantitative evaluation of accuracy, SME agreement, and decision latency reduction.

Although quantum computing has been increasingly applied to replace classical computation, most existing quantum or hybrid models remain confined to simple tasks, with no successful application to large-scale natural language generation to date. In this work, we present the first hybrid quantum-classical large language model (LLM) for natural language generation, HyQuT, capable of performing coherent and context-aware dialogue. The proposed architecture integrates variational quantum circuits (VQCs) into the Transformer framework at both 8M and 150M parameter scales. Experimental results show that a minimal number of qubits (10 qubits with 80 quantum gates) can replace about 10% of the classical parameters in the 150M-parameter model, while achieving comparable convergence stability and generation quality. This study provides an early demonstration of the feasibility of integrating quantum computing to large-scale generative language models.

Large language model (LLM) queries are predominantly processed by frontier models in centralized cloud infrastructure. Rapidly growing demand strains this paradigm, and cloud providers struggle to scale infrastructure at pace. Two advances enable us to rethink this paradigm: small LMs (<=20B active parameters) now achieve competitive performance to frontier models on many tasks, and local accelerators (e.g., Apple M4 Max) run these models at interactive latencies. This raises the question: can local inference viably redistribute demand from centralized infrastructure? Answering this requires measuring whether local LMs can accurately answer real-world queries and whether they can do so efficiently enough to be practical on power-constrained devices (i.e., laptops). We propose intelligence per watt (IPW), task accuracy divided by unit of power, as a metric for assessing capability and efficiency of local inference across model-accelerator pairs. We conduct a large-scale empirical study across 20+ state-of-the-art local LMs, 8 accelerators, and a representative subset of LLM traffic: 1M real-world single-turn chat and reasoning queries. For each query, we measure accuracy, energy, latency, and power. Our analysis reveals $3$ findings. First, local LMs can accurately answer 88.7% of single-turn chat and reasoning queries with accuracy varying by domain. Second, from 2023-2025, IPW improved 5.3x and local query coverage rose from 23.2% to 71.3%. Third, local accelerators achieve at least 1.4x lower IPW than cloud accelerators running identical models, revealing significant headroom for optimization. These findings demonstrate that local inference can meaningfully redistribute demand from centralized infrastructure, with IPW serving as the critical metric for tracking this transition. We release our IPW profiling harness for systematic intelligence-per-watt benchmarking.

Financial documents like earning reports or balance sheets often involve long tables and multi-page reports. Large language models have become a new tool to help numerical reasoning and understanding these documents. However, prompt quality can have a major effect on how well LLMs perform these financial reasoning tasks. Most current methods tune prompts on fixed datasets of financial text or tabular data, which limits their ability to adapt to new question types or document structures, or they involve costly and manually labeled/curated dataset to help build the prompts. We introduce a self-improving prompt framework driven by data-augmented optimization. In this closed-loop process, we generate synthetic financial tables and document excerpts, verify their correctness and robustness, and then update the prompt based on the results. Specifically, our framework combines a synthetic data generator with verifiers and a prompt optimizer, where the generator produces new examples that exposes weaknesses in the current prompt, the verifiers check the validity and robustness of the produced examples, and the optimizer incrementally refines the prompt in response. By iterating these steps in a feedback cycle, our method steadily improves prompt accuracy on financial reasoning tasks without needing external labels. Evaluation on DocMath-Eval benchmark demonstrates that our system achieves higher performance in both accuracy and robustness than standard prompt methods, underscoring the value of incorporating synthetic data generation into prompt learning for financial applications.

Spin coating polymer thin films to achieve specific mechanical properties is inherently a multi-objective optimization problem. We present a framework that integrates an active Pareto front learning algorithm (PyePAL) with visualization and explainable AI techniques to optimize processing parameters. PyePAL uses Gaussian process models to predict objective values (hardness and elasticity) from the design variables (spin speed, dilution, and polymer mixture), guiding the adaptive selection of samples toward promising regions of the design space. To enable interpretable insights into the high-dimensional design space, we utilize UMAP (Uniform Manifold Approximation and Projection) for two-dimensional visualization of the Pareto front exploration. Additionally, we incorporate fuzzy linguistic summaries, which translate the learned relationships between process parameters and performance objectives into linguistic statements, thus enhancing the explainability and understanding of the optimization results. Experimental results demonstrate that our method efficiently identifies promising polymer designs, while the visual and linguistic explanations facilitate expert-driven analysis and knowledge discovery.

Environmental sustainability, particularly in relation to climate change, is a key concern for consumers, producers, and policymakers. The carbon footprint, based on greenhouse gas emissions, is a standard metric for quantifying the contribution to climate change of activities and is often assessed using life cycle assessment (LCA). However, conducting LCA is complex due to opaque and global supply chains, as well as fragmented data. This paper presents a methodology that combines advances in LCA and publicly available databases with knowledge-augmented AI techniques, including retrieval-augmented generation, to estimate cradle-to-gate carbon footprints of food products. Our methodology is implemented as a chatbot interface that allows users to interactively explore the carbon impact of composite meals and relate the results to familiar activities.

Graph Neural Networks (GNNs) have become essential for learning from graph-structured data. However, existing GNNs do not consider the conservation law inherent in graphs associated with a flow of physical resources, such as electrical current in power grids or traffic in transportation networks, which can lead to reduced model performance. To address this, we propose flow attention, which adapts existing graph attention mechanisms to satisfy Kirchhoff$\text{'}$s first law. Furthermore, we discuss how this modification influences the expressivity and identify sets of non-isomorphic graphs that can be discriminated by flow attention but not by standard attention. Through extensive experiments on two flow graph datasets (electronic circuits and power grids) we demonstrate that flow attention enhances the performance of attention-based GNNs on both graph-level classification and regression tasks.

Abstract-- Locating human-object interaction (HOI) actions within video serves as the foundation for multiple downstream tasks, such as human behavior analysis and human-robot skill transfer . Current temporal action localization methods typically rely on annotated action and object categories of interactions for optimization, which leads to domain bias and low deployment efficiency. Although some recent works have achieved zero-shot temporal action localization (ZS-T AL) with large vision-language models (VLMs), their coarse-grained estimations and open-loop pipelines hinder further performance improvements for temporal interaction localization (TIL). T o address these issues, we propose a novel zero-shot TIL approach dubbed EgoLoc to locate the timings of grasp actions for human-object interaction in egocentric videos. EgoLoc introduces a self-adaptive sampling strategy to generate reasonable visual prompts for VLM reasoning. In addition, EgoLoc generates closed-loop feedback from visual and dynamic cues to further refine the localization results. Comprehensive experiments on the publicly available dataset and our newly proposed benchmark demonstrate that EgoLoc achieves better temporal interaction localization for egocentric videos compared to state-of-the-art baselines. We will release our code and relevant data as open-source at https://github.com/IRMVLab/EgoLoc.