Recent advancements in large language model (LLM) agents have significantly accelerated scientific discovery automation, yet concurrently raised critical ethical and safety concerns. To systematically address these challenges, we introduce \textbf{SafeScientist}, an innovative AI scientist framework explicitly designed to enhance safety and ethical responsibility in AI-driven scientific exploration. SafeScientist proactively refuses ethically inappropriate or high-risk tasks and rigorously emphasizes safety throughout the research process. To achieve comprehensive safety oversight, we integrate multiple defensive mechanisms, including prompt monitoring, agent-collaboration monitoring, tool-use monitoring, and an ethical reviewer component. Complementing SafeScientist, we propose \textbf{SciSafetyBench}, a novel benchmark specifically designed to evaluate AI safety in scientific contexts, comprising 240 high-risk scientific tasks across 6 domains, alongside 30 specially designed scientific tools and 120 tool-related risk tasks. Extensive experiments demonstrate that SafeScientist significantly improves safety performance by 35\% compared to traditional AI scientist frameworks, without compromising scientific output quality. Additionally, we rigorously validate the robustness of our safety pipeline against diverse adversarial attack methods, further confirming the effectiveness of our integrated approach. The code and data will be available at https://github.com/ulab-uiuc/SafeScientist. \textcolor{red}{Warning: this paper contains example data that may be offensive or harmful.}

Refusal is a key safety behavior in aligned language models, yet the internal mechanisms driving refusals remain opaque. In this work, we conduct a mechanistic study of refusal in instruction-tuned LLMs using sparse autoencoders to identify latent features that causally mediate refusal behaviors. We apply our method to two open-source chat models and intervene on refusal-related features to assess their influence on generation, validating their behavioral impact across multiple harmful datasets. This enables a fine-grained inspection of how refusal manifests at the activation level and addresses key research questions such as investigating upstream-downstream latent relationship and understanding the mechanisms of adversarial jailbreaking techniques. We also establish the usefulness of refusal features in enhancing generalization for linear probes to out-of-distribution adversarial samples in classification tasks. We open source our code in https://github.com/wj210/refusal_sae.

In recent years, Large Language Models (LLM) such as ChatGPT, CoPilot, and Gemini have been widely adopted in different areas . As the use of LLMs continues to grow, many efforts have focused on reducing the massive training overheads of these models. But it is the environmental impact of handling user requests to LLMs that is increasingly becoming a concern. Recent studies estimate that the costs of operating LLMs in their inference phase can exceed training costs by 25 per year. A s LLMs are queried incess antly, the cumulative carbon footprint for the operational phase has been shown to far exceed the footprint during the training phase. Further, estimates indicate that 500 ml of fresh water is expended for every 20 - 50 requests to LLMs during inference. To address these important sustainability issues with LLMs, we propose a novel framework called SLIT to co - optimize LLM quality of service (time - to - first token), carbon emissions, water usage, and energy costs . The framework utilizes a machine learning (ML) based metaheuristic to enhance the sustainability of LLM hosting across geo - distributed cloud datacenters. Such a framework will become increasingly vital as LLMs proliferate.

Recent advances in preference optimization have demonstrated significant potential for improving mathematical reasoning capabilities in large language models (LLMs). While current approaches leverage high-quality pairwise preference data through outcome-based criteria like answer correctness or consistency, they fundamentally neglect the internal logical coherence of responses. To overcome this, we propose Probability-Consistent Preference Optimization (PCPO), a novel framework that establishes dual quantitative metrics for preference selection: (1) surface-level answer correctness and (2) intrinsic token-level probability consistency across responses. Extensive experiments show that our PCPO consistently outperforms existing outcome-only criterion approaches across a diverse range of LLMs and benchmarks. Our code is publicly available at https://github.com/YunqiaoYang/PCPO.

Large Language Models (LLMs) with extended context lengths face significant computational challenges during the pre-filling phase, primarily due to the quadratic complexity of self-attention. Existing methods typically employ dynamic pattern matching and block-sparse low-level implementations. However, their reliance on local information for pattern identification fails to capture global contexts, and the coarse granularity of blocks leads to persistent internal sparsity, resulting in suboptimal accuracy and efficiency. To address these limitations, we propose \textbf{AnchorAttention}, a difference-aware, dynamic sparse attention mechanism that efficiently identifies critical attention regions at a finer stripe granularity while adapting to global contextual information, achieving superior speed and accuracy. AnchorAttention comprises three key components: (1) \textbf{Pattern-based Anchor Computation}, leveraging the commonalities present across all inputs to rapidly compute a set of near-maximum scores as the anchor; (2) \textbf{Difference-aware Stripe Sparsity Identification}, performing difference-aware comparisons with the anchor to quickly obtain discrete coordinates of significant regions in a stripe-like sparsity pattern; (3) \textbf{Fine-grained Sparse Computation}, replacing the traditional contiguous KV block loading approach with simultaneous discrete KV position loading to maximize sparsity rates while preserving full hardware computational potential. With its finer-grained sparsity strategy, \textbf{AnchorAttention} achieves higher sparsity rates at the same recall level, significantly reducing computation time. Compared to previous state-of-the-art methods, at a text length of 128k, it achieves a speedup of 1.44$\times$ while maintaining higher recall rates.

Reasoning Large Language Models (RLLMs) have demonstrated impressive performance on complex tasks, largely due to the adoption of Long Chain-of-Thought (Long CoT) reasoning. However, they often exhibit overthinking -- performing unnecessary reasoning steps even after arriving at the correct answer. Prior work has largely focused on qualitative analyses of overthinking through sample-based observations of long CoTs. In contrast, we present a quantitative analysis of overthinking from the perspective of self-doubt, characterized by excessive token usage devoted to re-verifying already-correct answer. We find that self-doubt significantly contributes to overthinking. In response, we introduce a simple and effective prompting method to reduce the model's over-reliance on input questions, thereby avoiding self-doubt. Specifically, we first prompt the model to question the validity of the input question, and then respond concisely based on the outcome of that evaluation. Experiments on three mathematical reasoning tasks and four datasets with missing premises demonstrate that our method substantially reduces answer length and yields significant improvements across nearly all datasets upon 4 widely-used RLLMs. Further analysis demonstrates that our method effectively minimizes the number of reasoning steps and reduces self-doubt.

The Congress of Neurological Surgeons Self-Assessment for Neurological Surgeons (CNS-SANS) questions are widely used by neurosurgical residents to prepare for written board examinations. Recently, these questions have also served as benchmarks for evaluating large language models' (LLMs) neurosurgical knowledge. This study aims to assess the performance of state-of-the-art LLMs on neurosurgery board-like questions and to evaluate their robustness to the inclusion of distractor statements. A comprehensive evaluation was conducted using 28 large language models. These models were tested on 2,904 neurosurgery board examination questions derived from the CNS-SANS. Additionally, the study introduced a distraction framework to assess the fragility of these models. The framework incorporated simple, irrelevant distractor statements containing polysemous words with clinical meanings used in non-clinical contexts to determine the extent to which such distractions degrade model performance on standard medical benchmarks. 6 of the 28 tested LLMs achieved board-passing outcomes, with the top-performing models scoring over 15.7% above the passing threshold. When exposed to distractions, accuracy across various model architectures was significantly reduced-by as much as 20.4%-with one model failing that had previously passed. Both general-purpose and medical open-source models experienced greater performance declines compared to proprietary variants when subjected to the added distractors. While current LLMs demonstrate an impressive ability to answer neurosurgery board-like exam questions, their performance is markedly vulnerable to extraneous, distracting information. These findings underscore the critical need for developing novel mitigation strategies aimed at bolstering LLM resilience against in-text distractions, particularly for safe and effective clinical deployment.

Process Reward Models (PRMs) are crucial in complex reasoning and problem-solving tasks (e.g., LLM agents with long-horizon decision-making) by verifying the correctness of each intermediate reasoning step. In real-world scenarios, LLMs may apply various reasoning patterns (e.g., decomposition) to solve a problem, potentially suffering from errors under various reasoning patterns. Therefore, PRMs are required to identify errors under various reasoning patterns during the reasoning process. However, existing benchmarks mainly focus on evaluating PRMs with stepwise correctness, ignoring a systematic evaluation of PRMs under various reasoning patterns. To mitigate this gap, we introduce Socratic-PRMBench, a new benchmark to evaluate PRMs systematically under six reasoning patterns, including Transformation, Decomposition, Regather, Deduction, Verification, and Integration. Socratic-PRMBench}comprises 2995 reasoning paths with flaws within the aforementioned six reasoning patterns. Through our experiments on both PRMs and LLMs prompted as critic models, we identify notable deficiencies in existing PRMs. These observations underscore the significant weakness of current PRMs in conducting evaluations on reasoning steps under various reasoning patterns. We hope Socratic-PRMBench can serve as a comprehensive testbed for systematic evaluation of PRMs under diverse reasoning patterns and pave the way for future development of PRMs.

Handling unanswerable questions (UAQ) is crucial for LLMs, as it helps prevent misleading responses in complex situations. While previous studies have built several datasets to assess LLMs' performance on UAQ, these datasets lack factual knowledge support, which limits the evaluation of LLMs' ability to utilize their factual knowledge when handling UAQ. To address the limitation, we introduce a new unanswerable question dataset UAQFact, a bilingual dataset with auxiliary factual knowledge created from a Knowledge Graph. Based on UAQFact, we further define two new tasks to measure LLMs' ability to utilize internal and external factual knowledge, respectively. Our experimental results across multiple LLM series show that UAQFact presents significant challenges, as LLMs do not consistently perform well even when they have factual knowledge stored. Additionally, we find that incorporating external knowledge may enhance performance, but LLMs still cannot make full use of the knowledge which may result in incorrect responses.

We introduce CTIM-Rover, an AI agent for Software Engineering (SE) built on top of AutoCodeRover (Zhang et al., 2024) that extends agentic reasoning frameworks with an episodic memory, more specifically, a general and repository-level Cross-Task-Instance Memory (CTIM). While existing open-source SE agents mostly rely on ReAct (Yao et al., 2023b), Reflexion (Shinn et al., 2023), or Code-Act (Wang et al., 2024), all of these reasoning and planning frameworks inefficiently discard their long-term memory after a single task instance. As repository-level understanding is pivotal for identifying all locations requiring a patch for fixing a bug, we hypothesize that SE is particularly well positioned to benefit from CTIM. For this, we build on the Experiential Learning (EL) approach ExpeL (Zhao et al., 2024), proposing a Mixture-Of-Experts (MoEs) inspired approach to create both a general-purpose and repository-level CTIM. We find that CTIM-Rover does not outperform AutoCodeRover in any configuration and thus conclude that neither ExpeL nor DoT-Bank (Lingam et al., 2024) scale to real-world SE problems. Our analysis indicates noise introduced by distracting CTIM items or exemplar trajectories as the likely source of the performance degradation.