Large language models (LLMs) can sometimes report the strategies they actually use to solve tasks, yet at other times seem unable to recognize those strategies that govern their behavior. This suggests a limited degree of metacognition - the capacity to monitor one's own cognitive processes for subsequent reporting and self-control. Metacognition enhances LLMs' capabilities in solving complex tasks but also raises safety concerns, as models may obfuscate their internal processes to evade neural-activation-based oversight (e.g., safety detector). Given society's increased reliance on these models, it is critical that we understand their metacognitive abilities. To address this, we introduce a neuroscience-inspired neurofeedback paradigm that uses in-context learning to quantify metacognitive abilities of LLMs to report and control their activation patterns. We demonstrate that their abilities depend on several factors: the number of in-context examples provided, the semantic interpretability of the neural activation direction (to be reported/controlled), and the variance explained by that direction. These directions span a "metacognitive space" with dimensionality much lower than the model's neural space, suggesting LLMs can monitor only a small subset of their neural activations. Our paradigm provides empirical evidence to quantify metacognition in LLMs, with significant implications for AI safety (e.g., adversarial attack and defense).

The hallucination of code generation models hinders their applicability to systems requiring higher safety standards. One critical bottleneck in addressing code hallucination is the difficulty of identifying the functional correctness of generated code, due to its unnatural form. We address this core bottleneck by automatically generating unit tests using dynamic code analysis tools, leveraging the \emph{executable nature} of code. Accordingly, we propose \emph{selective code generator} that abstains from uncertain generations -- based on the functional correctness evaluated by generated unit tests -- to theoretically control the correctness among non-abstained answers, \ie the false discovery rate. Finally, we propose to use generated unit tests in evaluation as well as in learning for precise code evaluation, calling this paradigm \emph{FuzzEval}. We demonstrate the efficacy of our method along with the controllability of code hallucination and reasonable selection efficiency.

Effectively leveraging private datasets remains a significant challenge in developing foundation models. Federated Learning (FL) has recently emerged as a collaborative framework that enables multiple users to fine-tune these models while mitigating data privacy risks. Meanwhile, Low-Rank Adaptation (LoRA) offers a resource-efficient alternative for fine-tuning foundation models by dramatically reducing the number of trainable parameters. This survey examines how LoRA has been integrated into federated fine-tuning for foundation models, an area we term FedLoRA, by focusing on three key challenges: distributed learning, heterogeneity, and efficiency. We further categorize existing work based on the specific methods used to address each challenge. Finally, we discuss open research questions and highlight promising directions for future investigation, outlining the next steps for advancing FedLoRA.

We study Transformers through the perspective of optimal control theory, using tools from continuous-time formulations to derive actionable insights into training and architecture design. This framework improves the performance of existing Transformer models while providing desirable theoretical guarantees, including generalization and robustness. Our framework is designed to be plug-and-play, enabling seamless integration with established Transformer models and requiring only slight changes to the implementation. We conduct seven extensive experiments on tasks motivated by text generation, sentiment analysis, image classification, and point cloud classification. Experimental results show that the framework improves the test performance of the baselines, while being more parameter-efficient. On character-level text generation with nanoGPT, our framework achieves a 46% reduction in final test loss while using 42% fewer parameters. On GPT-2, our framework achieves a 9.3% reduction in final test loss, demonstrating scalability to larger models. To the best of our knowledge, this is the first work that applies optimal control theory to both the training and architecture of Transformers. It offers a new foundation for systematic, theory-driven improvements and moves beyond costly trial-and-error approaches.

Preference datasets are essential for training general-domain, instruction-following language models with Reinforcement Learning from Human Feedback (RLHF). Each subsequent data release raises expectations for future data collection, meaning there is a constant need to advance the quality and diversity of openly available preference data. To address this need, we introduce HelpSteer3-Preference, a permissively licensed (CC-BY-4.0), high-quality, human-annotated preference dataset comprising of over 40,000 samples. These samples span diverse real-world applications of large language models (LLMs), including tasks relating to STEM, coding and multilingual scenarios. Using HelpSteer3-Preference, we train Reward Models (RMs) that achieve top performance on RM-Bench (82.4%) and JudgeBench (73.7%). This represents a substantial improvement (~10% absolute) over the previously best-reported results from existing RMs. We demonstrate HelpSteer3-Preference can also be applied to train Generative RMs and how policy models can be aligned with RLHF using our RMs. Dataset (CC-BY-4.0): https://huggingface.co/datasets/nvidia/HelpSteer3#preference Models (NVIDIA Open Model): https://huggingface.co/collections/nvidia/reward-models-68377c5955575f71fcc7a2a3

Reward models are central to aligning LLMs with human preferences, but they are costly to train, requiring large-scale human-labeled preference data and powerful pretrained LLM backbones. Meanwhile, the increasing availability of high-quality synthetic instruction-following datasets raises the question: can simpler, reference-based metrics serve as viable alternatives to reward models during RL-based alignment? In this paper, we show first that BLEU, a basic string-matching metric, surprisingly matches strong reward models in agreement with human preferences on general instruction-following datasets. Based on this insight, we develop BLEUBERI, a method that first identifies challenging instructions and then applies Group Relative Policy Optimization (GRPO) using BLEU directly as the reward function. We demonstrate that BLEUBERI-trained models are competitive with models trained via reward model-guided RL across four challenging instruction-following benchmarks and three different base language models. A human evaluation further supports that the quality of BLEUBERI model outputs is on par with those from reward model-aligned models. Moreover, BLEUBERI models generate outputs that are more factually grounded than competing methods. Overall, we show that given access to high-quality reference outputs (easily obtained via existing instruction-following datasets or synthetic data generation), string matching-based metrics are cheap yet effective proxies for reward models during alignment. We release our code and data at https://github.com/lilakk/BLEUBERI.

Accelerating inverse design of crystalline materials with generative models has significant implications for a range of technologies. Unlike other atomic systems, 3D crystals are invariant to discrete groups of isometries called the space groups. Crucially, these space group symmetries are known to heavily influence materials properties. We propose SGEquiDiff, a crystal generative model which naturally handles space group constraints with space group invariant likelihoods. SGEquiD-iff consists of an SE(3)-invariant, telescoping discrete sampler of crystal lattices; permutation-invariant, transformer-based autoregressive sampling of Wyckoff positions, elements, and numbers of symmetrically unique atoms; and space group equivariant diffusion of atomic coordinates. We show that space group equivariant vector fields automatically live in the tangent spaces of the Wyckoff positions. SGEquiDiff achieves state-of-the-art performance on standard benchmark datasets as assessed by quantitative proxy metrics and quantum mechanical calculations. Our code is available at https://github.com/rees-c/sgequidiff.

Clustering tabular data remains a significant open challenge in data analysis and machine learning. Unlike for image data, similarity between tabular records often varies across datasets, making the definition of clusters highly dataset-dependent. Furthermore, the absence of supervised signals complicates hyperparameter tuning in deep learning clustering methods, frequently resulting in unstable performance. To address these issues and reduce the need for per-dataset tuning, we adopt an emerging approach in deep learning: zero-shot learning. We propose ZEUS, a self-contained model capable of clustering new datasets without any additional training or fine-tuning. It operates by decomposing complex datasets into meaningful components that can then be clustered effectively. Thanks to pre-training on synthetic datasets generated from a latent-variable prior, it generalizes across various datasets without requiring user intervention. To the best of our knowledge, ZEUS is the first zero-shot method capable of generating embeddings for tabular data in a fully unsupervised manner. Experimental results demonstrate that it performs on par with or better than traditional clustering algorithms and recent deep learning-based methods, while being significantly faster and more user-friendly.

The rapid rise of large language models (LLMs) has shifted artificial intelligence (AI) research toward agentic systems, motivating the use of weaker and more flexible notions of agency. However, this shift raises key questions about the extent to which LLM-based agents replicate human strategic reasoning, particularly in game-theoretic settings. In this context, we examine the role of agentic sophistication in shaping artificial reasoners' performance by evaluating three agent designs: a simple game-theoretic model, an unstructured LLM-as-agent model, and an LLM integrated into a traditional agentic framework. Using guessing games as a testbed, we benchmarked these agents against human participants across general reasoning patterns and individual role-based objectives. Furthermore, we introduced obfuscated game scenarios to assess agents' ability to generalise beyond training distributions. Our analysis, covering over 2000 reasoning samples across 25 agent configurations, shows that human-inspired cognitive structures can enhance LLM agents' alignment with human strategic behaviour. Still, the relationship between agentic design complexity and human-likeness is non-linear, highlighting a critical dependence on underlying LLM capabilities and suggesting limits to simple architectural augmentation.

Abstract--Generative artificial intelligence (AI) models in smart grids have advanced significantly in recent years due to their ability to generate large amounts of synthetic data, which would otherwise be difficult to obtain in the real world due to confidentiality constraints. A key challenge in utilizing such synthetic data is how to assess the data quality produced from such generative models. Traditional metrics such as sample-wise Euclidean distance and distributional distances applied directly to raw generated data inadequately reflect higher-order temporal dependencies and cross-temporal relationships between real and synthetic series, and thus struggle to discriminate generative quality. In this work, we propose a novel metric based on the Fr echet Distance (FD) estimated between two datasets in a learned feature space. The proposed method assesses synthetic data quality via distributional comparisons in a feature space derived from a model tailored to the smart grid domain. Empirical results demonstrate the superiority of the proposed metric across downstream tasks and generative models, enhancing the reliability of data-driven decision-making in smart grid operations. ENERA TIVE models in the electric energy sector have been an active field of research in the past few years, thanks to their potential to create realistic and diverse scenarios for system planning, reliability assessment, and renewable energy integration--ultimately enhancing grid resilience and operational efficiency. These models, such as Generative Adversarial Networks (GANs), allow researchers to access much larger sets of synthetic data across multiple time scales that would otherwise be unavailable due to confidentiality constraints [1]. In contrast to traditional methods that involve creating synthetic power networks and subsequently using commercial-grade simulation software to generate electrical measurement variables [2], these generative approaches leverage a data-driven methodology.