Time-dependent density functional theory (TDDFT) is a widely used method to investigate electron dynamics under external time-dependent perturbations such as laser fields. In this work, we present a machine learning approach to accelerate electron dynamics simulations based on real time TDDFT using autoregressive neural operators as time-propagators for the electron density. By leveraging physics-informed constraints and featurization, and high-resolution training data, our model achieves superior accuracy and computational speed compared to traditional numerical solvers. We demonstrate the effectiveness of our model on a class of one-dimensional diatomic molecules under the influence of a range of laser parameters. This method has potential in enabling on-the-fly modeling of laser-irradiated molecules and materials by utilizing fast machine learning predictions in a large space of varying experimental parameters of the laser.

Table understanding requires structured, multi-step reasoning. Large Language Models (LLMs) struggle with it due to the structural complexity of tabular data. Recently, multi-agent frameworks for SQL generation have shown promise in tackling the challenges of understanding tabular data, but existing approaches often suffer from limitations such as the inability to comprehend table structure for reliable SQL generation, error propagation that results in invalid queries, and over-reliance on execution correctness. To address these issues, we propose Chain-of-Query (CoQ), a novel multi-agent framework for SQL-aided table understanding. CoQ adopts natural-language-style representations of table schemas to abstract away structural noise and enhance understanding. It employs a clause-by-clause SQL generation strategy to improve query quality and introduces a hybrid reasoning division that separates SQL-based mechanical reasoning from LLM-based logical inference, thereby reducing reliance on execution outcomes. Extensive experiments across four models and five widely used benchmarks demonstrate that CoQ achieves substantial accuracy improvements and significantly lowers invalid SQL rates compared to prior generic LLM-based, SQL-aided, and hybrid baselines, confirming its superior effectiveness in table understanding. The code is available at https://github.com/SongyuanSui/ChainofQuery.

Large Language Models (LLMs) are being increasingly deployed in real-world applications, but they remain susceptible to hallucinations, which produce fluent yet incorrect responses and lead to erroneous decision-making. Uncertainty estimation is a feasible approach to detect such hallucinations. For example, semantic entropy estimates uncertainty by considering the semantic diversity across multiple sampled responses, thus identifying hallucinations. However, semantic entropy relies on post-softmax probabilities and fails to capture the model's inherent uncertainty, causing it to be ineffective in certain scenarios. To address this issue, we introduce Semantic Energy, a novel uncertainty estimation framework that leverages the inherent confidence of LLMs by operating directly on logits of penultimate layer. By combining semantic clustering with a Boltzmann-inspired energy distribution, our method better captures uncertainty in cases where semantic entropy fails. Experiments across multiple benchmarks show that Semantic Energy significantly improves hallucination detection and uncertainty estimation, offering more reliable signals for downstream applications such as hallucination detection.

With the rapid advancement of e-commerce, exploring general representations rather than task-specific ones has attracted increasing research attention. For product understanding, although existing discriminative dual-flow architectures drive progress in this field, they inherently struggle to model the many-to-one alignment between multiple images and texts of products. Therefore, we argue that generative Multimodal Large Language Models (MLLMs) hold significant potential for improving product representation learning. Nevertheless, achieving this goal still remains non-trivial due to several key challenges: the lack of multimodal and aspect-aware modeling modules in typical LLMs; the common presence of background noise in product images; and the absence of a standard benchmark for evaluation. To address these issues, we propose the first generative MLLM-based model named MOON for product representation learning. Our method (1) employs a guided Mixture-of-Experts (MoE) module for targeted modeling of multimodal and aspect-specific product content; (2) effectively detects core semantic regions in product images to mitigate the distraction and interference caused by background noise; and (3) introduces the specialized negative sampling strategy to increase the difficulty and diversity of negative samples. In addition, we release a large-scale multimodal benchmark MBE for various product understanding tasks. Experimentally, our model demonstrates competitive zero-shot performance on both our benchmark and the public dataset, showcasing strong generalization across various downstream tasks, including cross-modal retrieval, product classification, and attribute prediction. Furthermore, the case study and visualization illustrate the effectiveness of MOON for product understanding.

Human cognitive biases in software engineering can lead to costly errors. While general-purpose AI (GPAI) systems may help mitigate these biases due to their non-human nature, their training on human-generated data raises a critical question: Do GPAI systems themselves exhibit cognitive biases? To investigate this, we present the first dynamic benchmarking framework to evaluate data-induced cognitive biases in GPAI within software engineering workflows. Starting with a seed set of 16 hand-crafted realistic tasks, each featuring one of 8 cognitive biases (e.g., anchoring, framing) and corresponding unbiased variants, we test whether bias-inducing linguistic cues unrelated to task logic can lead GPAI systems from correct to incorrect conclusions. To scale the benchmark and ensure realism, we develop an on-demand augmentation pipeline relying on GPAI systems to generate task variants that preserve bias-inducing cues while varying surface details. This pipeline ensures correctness (88-99% on average, according to human evaluation), promotes diversity, and controls reasoning complexity by leveraging Prolog-based reasoning. We evaluate leading GPAI systems (GPT, LLaMA, DeepSeek) and find a consistent tendency to rely on shallow linguistic heuristics over more complex reasoning. All systems exhibit bias sensitivity (6-35%), which increases with task complexity (up to 49%) and highlights risks in AI-driven software engineering.

Behavior Regularized Policy Optimization (BRPO) leverages asymmetric (divergence) regularization to mitigate the distribution shift in offline Reinforcement Learning. This paper is the first to study the open question of symmetric regularization. We show that symmetric regularization does not permit an analytic optimal policy $π^*$, posing a challenge to practical utility of symmetric BRPO. We approximate $π^*$ by the Taylor series of Pearson-Vajda $χ^n$ divergences and show that an analytic policy expression exists only when the series is capped at $n=5$. To compute the solution in a numerically stable manner, we propose to Taylor expand the conditional symmetry term of the symmetric divergence loss, leading to a novel algorithm: Symmetric $f$-Actor Critic (S$f$-AC). S$f$-AC achieves consistently strong results across various D4RL MuJoCo tasks. Additionally, S$f$-AC avoids per-environment failures observed in IQL, SQL, XQL and AWAC, opening up possibilities for more diverse and effective regularization choices for offline RL.

Irregular multivariate time series (IMTS), characterized by uneven sampling and inter-variate asynchrony, fuel many forecasting applications yet remain challenging to model efficiently. Canonical Pre-Alignment (CPA) has been widely adopted in IMTS modeling by padding zeros at every global timestamp, thereby alleviating inter-variate asynchrony and unifying the series length, but its dense zero-padding inflates the pre-aligned series length, especially when numerous variates are present, causing prohibitive compute overhead. Recent graph-based models with patching strategies sidestep CPA, but their local message passing struggles to capture global inter-variate correlations. Therefore, we posit that CPA should be retained, with the pre-aligned series properly handled by the model, enabling it to outperform state-of-the-art graph-based baselines that sidestep CPA. Technically, we propose KAFNet, a compact architecture grounded in CPA for IMTS forecasting that couples (1) Pre-Convolution module for sequence smoothing and sparsity mitigation, (2) Temporal Kernel Aggregation module for learnable compression and modeling of intra-series irregularity, and (3) Frequency Linear Attention blocks for the low-cost inter-series correlations modeling in the frequency domain. Experiments on multiple IMTS datasets show that KAFNet achieves state-of-the-art forecasting performance, with a 7.2$\times$ parameter reduction and a 8.4$\times$ training-inference acceleration.

With the growing use of Large Language Model (LLM)-based tools like ChatGPT, Perplexity, and Gemini across industries, there is a rising need for efficient LLM inference systems. These systems handle requests with a unique two-phase computation structure: a prefill-phase that processes the full input prompt and a decode-phase that autoregressively generates tokens one at a time. This structure calls for new strategies for routing and scheduling requests. In this paper, we take a comprehensive approach to this challenge by developing a theoretical framework that models routing and scheduling in LLM inference systems. We identify two key design principles-optimal tiling and dynamic resource allocation-that are essential for achieving high throughput. Guided by these principles, we propose the Resource-Aware Dynamic (RAD) scheduler and prove that it achieves throughput optimality under mild conditions. To address practical Service Level Objectives (SLOs) such as serving requests with different Time Between Token (TBT) constraints, we design the SLO-Aware LLM Inference (SLAI) scheduler. SLAI uses real-time measurements to prioritize decode requests that are close to missing their TBT deadlines and reorders prefill requests based on known prompt lengths to further reduce the Time To First Token (TTFT) delays. We evaluate SLAI on the Openchat ShareGPT4 dataset using the Mistral-7B model on an NVIDIA RTX ADA 6000 GPU. Compared to Sarathi-Serve, SLAI reduces the median TTFT by 53% and increases the maximum serving capacity by 26% such that median TTFT is below 0.5 seconds, while meeting tail TBT latency constraints.

Jailbreak attacks aim to exploit large language models (LLMs) by inducing them to generate harmful content, thereby revealing their vulnerabilities. Understanding and addressing these attacks is crucial for advancing the field of LLM safety. Previous jailbreak approaches have mainly focused on direct manipulations of harmful intent, with limited attention to the impact of persona prompts. In this study, we systematically explore the efficacy of persona prompts in compromising LLM defenses. We propose a genetic algorithm-based method that automatically crafts persona prompts to bypass LLM's safety mechanisms. Our experiments reveal that: (1) our evolved persona prompts reduce refusal rates by 50-70% across multiple LLMs, and (2) these prompts demonstrate synergistic effects when combined with existing attack methods, increasing success rates by 10-20%. Our code and data are available at https://github.com/CjangCjengh/Generic_Persona.

We introduce Speech-based Intelligence Quotient (SIQ) as a new form of human cognition-inspired evaluation pipeline for voice understanding large language models, LLM Voice, designed to assess their voice understanding ability. Moving beyond popular voice understanding metrics such as word error rate (WER), SIQ examines LLM Voice across three cognitive levels motivated by Bloom's Taxonomy: (1) Remembering (i.e., WER for verbatim accuracy); (2) Understanding (i.e., similarity of LLM's interpretations); and (3) Application (i.e., QA accuracy for simulating downstream tasks). We demonstrate that SIQ not only quantifies voice understanding abilities but also provides unified comparisons between cascaded methods (e.g., ASR LLM) and end-to-end models, identifies annotation errors in existing benchmarks, and detects hallucinations in LLM Voice. Our framework represents a first-of-its-kind intelligence examination that bridges cognitive principles with voice-oriented benchmarks, while exposing overlooked challenges in multi-modal training. Our code and data will be open source to encourage future studies.