Uncertainty quantification is critical for ensuring robustness in high-stakes machine learning applications. We introduce HybridFlow, a modular hybrid architecture that unifies the modeling of aleatoric and epistemic uncertainty by combining a Conditional Masked Autoregressive normalizing flow for estimating aleatoric uncertainty with a flexible probabilistic predictor for epistemic uncertainty. The framework supports integration with any probabilistic model class, allowing users to easily adapt HybridFlow to existing architectures without sacrificing predictive performance. HybridFlow improves upon previous uncertainty quantification frameworks across a range of regression tasks, such as depth estimation, a collection of regression benchmarks, and a scientific case study of ice sheet emulation. We also provide empirical results of the quantified uncertainty, showing that the uncertainty quantified by HybridFlow is calibrated and better aligns with model error than existing methods for quantifying aleatoric and epistemic uncertainty. HybridFlow addresses a key challenge in Bayesian deep learning, unifying aleatoric and epistemic uncertainty modeling in a single robust framework.

Reasoning distillation has emerged as an efficient and powerful paradigm for enhancing the reasoning capabilities of large language models. However, reasoning distillation may inadvertently cause benchmark contamination, where evaluation data included in distillation datasets can inflate performance metrics of distilled models. In this work, we formally define the task of distillation data detection, which is uniquely challenging due to the partial availability of distillation data. Then, we propose a novel and effective method T oken Probability Deviation (TBD), which leverages the probability patterns of the generated output tokens. Our method is motivated by the analysis that distilled models tend to generate near-deterministic tokens for seen questions, while producing more low-probability tokens for unseen questions. Our key idea behind TBD is to quantify how far the generated tokens' probabilities deviate from a high reference probability. In effect, our method achieves competitive detection performance by producing lower scores for seen questions than for unseen questions. Extensive experiments demonstrate the effectiveness of our method, achieving an AUC of 0.918 and a TPR@1% FPR of 0.470 on the S1 dataset. Large Reasoning Models (LRMs) have shown impressive performance on complex tasks like mathematical reasoning and coding problems (Jaech et al., 2024; Guo et al., 2025; Y ang et al., 2025; xAI, 2025). By articulating intermediate steps via Chain-of-Thought (CoT), LRMs dynamically allocate extra compute to challenging problems. However, such reasoning capabilities are typically limited to LRMs exceeding 100 billion parameters, hindering practical deployment in resource-constrained settings (Wei et al., 2022). To address this, recent studies have explored reasoning distillation, transferring reasoning abilities from LRMs to Small Language Models (SLMs) by simulating reasoning traces (Chen et al., 2025; Y e et al., 2025; Muennighoff et al., 2025b; Liu et al., 2025). This paradigm has been widely applied in cutting-edge models, such as DeepSeek R1 series (Guo et al., 2025), Sky-T1-32B-preview (Team, 2025), and Bespoke-32B (Labs, 2025). In reasoning distillation, current methods generate reasoning trajectories and answers from LRMs for domain-specific questions, using these to supervise SLM training (Wu et al., 2025b; Li et al., 2025).

Large Language Models (LLMs) are widely used for temporal prediction, but their reliance on pretraining data raises contamination concerns, as accurate predictions on pre-cutoff test data may reflect memorization rather than reasoning, leading to an overestimation of their generalization capability. With the recent emergence of prompting-based unlearning techniques, a natural question arises: Can LLMs be prompted to simulate an earlier knowledge cutoff? In this work, we investigate the capability of prompting to simulate earlier knowledge cutoff in LLMs. We construct three evaluation datasets to assess the extent to which LLMs can forget (1) direct factual knowledge, (2) semantic shifts, and (3) causally related knowledge. Results demonstrate that while prompt-based simulated knowledge cutoffs show effectiveness when directly queried with the information after that date, they struggle to induce forgetting when the forgotten content is not directly asked but causally related to the query. These findings highlight the need for more rigorous evaluation settings when applying LLMs for temporal prediction tasks. The full dataset and evaluation code are available at https://github.com/gxx27/time_unlearn.

At the core of Deep Research is knowledge mining, the task of extracting structured information from massive unstructured text in response to user instructions. Large language models (LLMs) excel at interpreting such instructions but are prohibitively expensive to deploy at scale, while traditional pipelines of classifiers and extractors remain efficient yet brittle and unable to generalize to new tasks. We introduce Falconer, a collaborative framework that combines the agentic reasoning of LLMs with lightweight proxy models for scalable knowledge mining. In Falconer, LLMs act as planners, decomposing user instructions into executable pipelines, and as annotators, generating supervision to train small proxies. The framework unifies classification and extraction into two atomic operations, get label and get span, enabling a single instruction-following model to replace multiple task-specific components. To evaluate the consistency between proxy models incubated by Falconer and annotations provided by humans and large models, we construct new benchmarks covering both planning and end-to-end execution. Experiments show that Falconer closely matches state-of-the-art LLMs in instruction-following accuracy while reducing inference cost by up to 90% and accelerating large-scale knowledge mining by more than 20x, offering an efficient and scalable foundation for Deep Research.

Foundational models based on the transformer architecture are currently the state-of-the-art in general language modeling, as well as in scientific areas such as material science and climate. However, training and deploying these models is computationally challenging as the time and space complexity has a quadratic relation to the input sequence length. Several efforts exploring efficient computational paradigms and model architectures to address these limitations have been made. In this work, we explore spiking neural networks (SNNs) to design transformer models. A challenge in training large-scale SNNs, using existing surrogate learning methods is inefficient and time-consuming. On the other hand, techniques to convert existing transformer-based models to their SNN equivalent are not scalable, as achieving optimal performance comes at the cost of a large number of spike time-steps, i.e. increased latency. To address this, we propose NeurTransformer, a methodology for designing transformer-based SNN for inference using a supervised fine-tuning approach with existing conversion methods. The proposed methodology works by: (1) replacing the self-attention mechanism with a spike-based self-attention (SSA), (2) converting the feed-forward block of the trained transformer model to its equivalent SNN, and (3) fine-tuning the SSA block using SNN-based surrogate learning algorithms. We benchmark the proposed methodology and demonstrate its accuracy and scalability using three variants of the GPT-2 model of increasing model size. We observe that the converted GPT-2 small models demonstrate a 5-12% loss in cosine similarity and a 9.7% reduction in perplexity. Finally, we demonstrate the energy efficiency of the SSA block compared to the ASA block and show between 64.71% and 85.28% reductions in estimated energy consumption when implementing the self-attention mechanism on a digital hardware.

Recently, sophisticated deep learning-based approaches have been developed for generating efficient initial guesses to accelerate the convergence of density functional theory (DFT) calculations. While the actual initial guesses are often density matrices (DM), quantities that can convert into density matrices also qualify as alternative forms of initial guesses. Hence, existing works mostly rely on the prediction of the Hamiltonian matrix for obtaining high-quality initial guesses. However, the Hamiltonian matrix is both numerically difficult to predict and intrinsically non-transferable, hindering the application of such models in real scenarios. In light of this, we propose a method that constructs DFT initial guesses by predicting the electron density in a compact auxiliary basis representation using E(3)-equivariant neural networks. Trained on small molecules with up to 20 atoms, our model is able to achieve an average 33.3% self-consistent field (SCF) step reduction on systems up to 60 atoms, substantially outperforming Hamiltonian-centric and DM-centric models. Critically, this acceleration remains nearly constant with increasing system sizes and exhibits strong transferring behaviors across orbital basis sets and exchange-correlation (XC) functionals. To the best of our knowledge, this work represents the first and robust candidate for a universally transferable DFT acceleration method. We are also releasing the SCFbench dataset and its accompanying code to facilitate future research in this promising direction.

Sentiment Analysis (SA) models harbor inherent social biases that can be harmful in real-world applications. These biases are identified by examining the output of SA models for sentences that only vary in the identity groups of the subjects. Constructing natural, linguistically rich, relevant, and diverse sets of sentences that provide sufficient coverage over the domain is expensive, especially when addressing a wide range of biases: it requires domain experts and/or crowd-sourcing. In this paper, we present a novel bias testing framework, BTC-SAM, which generates high-quality test cases for bias testing in SA models with minimal specification using Large Language Models (LLMs) for the controllable generation of test sentences. Our experiments show that relying on LLMs can provide high linguistic variation and diversity in the test sentences, thereby offering better test coverage compared to base prompting methods even for previously unseen biases.

While self-attention is known to learn relations among tokens, we lack a formal understanding of its capacity: how many distinct relations can a single layer reliably recover for a given budget? To formalize this, we introduce Relational Graph Recognition (RGR), where the key-query channel represents a graph on $m$ items with $m'$ directed edges, and, given a context of items, must recover the neighbors of each item. We measure resources by the total key dimension $D_K = h\,d_k$. Within this framework, we analytically derive a capacity scaling law and validate it empirically. We show that $D_K = Θ(m' \log m' / d_{\text{model}})$ is both necessary (information-theoretic lower bound) and sufficient (explicit construction) in a broad class of graphs to recover $m'$ relations. This scaling law directly leads to a new, capacity-based rationale for multi-head attention that applies even when each item only attends to a single target. When embeddings are uncompressed ($m = d_{\text{model}}$) and the graph is a permutation, a single head suffices. However, compression ($m > d_{\text{model}}$) forces relations into overlapping subspaces, creating interference that a single large head cannot disentangle. Our analysis shows that allocating a fixed $D_K$ across many small heads mitigates this interference, increasing the number of recoverable relations. Controlled single-layer experiments mirror the theory, revealing a sharp performance threshold that matches the predicted capacity scaling and confirms the benefit of distributing $D_K$ across multiple heads. Altogether, these results provide a concrete scaling law for self-attention capacity and a principled design rule for allocating key-query budget across heads.

Deep neural networks are being utilized in a growing number of applications, both in production systems and for personal use. Network checkpoints are as a consequence often shared and distributed on various platforms to ease the development process. This work considers the threat of neural network stegomalware, where malware is embedded in neural network checkpoints at a negligible cost to network accuracy. This constitutes a significant security concern, but is nevertheless largely neglected by the deep learning practitioners and security specialists alike. We propose the first effective countermeasure to these attacks. In particular, we show that state-of-the-art neural network stegomalware can be efficiently and effectively neutralized through shuffling the column order of the weight- and bias-matrices, or equivalently the channel-order of convolutional layers. We show that this effectively corrupts payloads that have been embedded by state-of-the-art methods in neural network steganography at no cost to network accuracy, outperforming competing methods by a significant margin. We then discuss possible means by which to bypass this defense, additional defense methods, and advocate for continued research into the security of machine learning systems.

ABSTRACT EEG-based multimodal emotion recognition(EMER) has gained significant attention and witnessed notable advancements, the inherent complexity of human neural systems has motivated substantial efforts toward multimodal approaches. However, this field currently suffers from three critical limitations: (i) the absence of open-source implementations. To address these challenges, we introduce LibEMER, a unified evaluation framework that provides fully reproducible Py-Torch implementations of curated deep learning methods alongside standardized protocols for data preprocessing, model realization, and experimental setups. This framework enables unbiased performance assessment on three widely-used public datasets across two learning tasks. The open-source library is publicly accessible at: LibEMERIndex T erms-- multimodal learning, emotion recognition, benchmark, electroencephalography(EEG), open-source library 1. INTRODUCTION EEG-based multimodal emotion recognition (EMER) represents a critical research domain within affective computing, focusing on the development of computational models for precise identification of human emotional states. As electroencephalography (EEG) provides direct measurements of cortical neural activity, it has received continuous attention.