The advancement of Large Language Models (LLMs) has transformed natural language processing; however, their safety mechanisms remain under-explored in low-resource, multilingual settings. Here, we aim to bridge this gap. In particular, we introduce \textsf{SGToxicGuard}, a novel dataset and evaluation framework for benchmarking LLM safety in Singapore's diverse linguistic context, including Singlish, Chinese, Malay, and Tamil. SGToxicGuard adopts a red-teaming approach to systematically probe LLM vulnerabilities in three real-world scenarios: \textit{conversation}, \textit{question-answering}, and \textit{content composition}. We conduct extensive experiments with state-of-the-art multilingual LLMs, and the results uncover critical gaps in their safety guardrails. By offering actionable insights into cultural sensitivity and toxicity mitigation, we lay the foundation for safer and more inclusive AI systems in linguistically diverse environments.\footnote{Link to the dataset: https://github.com/Social-AI-Studio/SGToxicGuard.} \textcolor{red}{Disclaimer: This paper contains sensitive content that may be disturbing to some readers.}

Modern scientific discovery increasingly relies on workflows that process data across the Edge, Cloud, and High Performance Computing (HPC) continuum. Comprehensive and in-depth analyses of these data are critical for hypothesis validation, anomaly detection, reproducibility, and impactful findings. Although workflow provenance techniques support such analyses, at large scale, the provenance data become complex and difficult to analyze. Existing systems depend on custom scripts, structured queries, or static dashboards, limiting data interaction. In this work, we introduce an evaluation methodology, reference architecture, and open-source implementation that leverages interactive Large Language Model (LLM) agents for runtime data analysis. Our approach uses a lightweight, metadata-driven design that translates natural language into structured provenance queries. Evaluations across LLaMA, GPT, Gemini, and Claude, covering diverse query classes and a real-world chemistry workflow, show that modular design, prompt tuning, and Retrieval-Augmented Generation (RAG) enable accurate and insightful LLM agent responses beyond recorded provenance.

The automated generation of research workflows is essential for improving the reproducibility of research and accelerating the paradigm of "AI for Science". However, existing methods typically extract merely fragmented procedural components and thus fail to capture complete research workflows. To address this gap, we propose an end-to-end framework that generates comprehensive, structured research workflows by mining full-text academic papers. As a case study in the Natural Language Processing (NLP) domain, our paragraph-centric approach first employs Positive-Unlabeled (PU) Learning with SciBERT to identify workflow-descriptive paragraphs, achieving an F1-score of 0.9772. Subsequently, we utilize Flan-T5 with prompt learning to generate workflow phrases from these paragraphs, yielding ROUGE-1, ROUGE-2, and ROUGE-L scores of 0.4543, 0.2877, and 0.4427, respectively. These phrases are then systematically categorized into data preparation, data processing, and data analysis stages using ChatGPT with few-shot learning, achieving a classification precision of 0.958. By mapping categorized phrases to their document locations in the documents, we finally generate readable visual flowcharts of the entire research workflows. This approach facilitates the analysis of workflows derived from an NLP corpus and reveals key methodological shifts over the past two decades, including the increasing emphasis on data analysis and the transition from feature engineering to ablation studies. Our work offers a validated technical framework for automated workflow generation, along with a novel, process-oriented perspective for the empirical investigation of evolving scientific paradigms. Source code and data are available at: https://github.com/ZH-heng/research_workflow.

With the rapid advancement of Multimodal Large Language Models (MLLMs), they have demonstrated exceptional capabilities across a variety of vision-language tasks. However, current evaluation benchmarks predominantly focus on objective visual question answering or captioning, inadequately assessing the models' ability to understand complex and subjective human emotions. To bridge this gap, we introduce EmoBench-Reddit, a novel, hierarchical benchmark for multimodal emotion understanding. The dataset comprises 350 meticulously curated samples from the social media platform Reddit, each containing an image, associated user-provided text, and an emotion category (sad, humor, sarcasm, happy) confirmed by user flairs. We designed a hierarchical task framework that progresses from basic perception to advanced cognition, with each data point featuring six multiple-choice questions and one open-ended question of increasing difficulty. Perception tasks evaluate the model's ability to identify basic visual elements (e.g., colors, objects), while cognition tasks require scene reasoning, intent understanding, and deep empathy integrating textual context. We ensured annotation quality through a combination of AI assistance (Claude 4) and manual verification.We conducted a comprehensive evaluation of nine leading MLLMs, including GPT-5, Gemini-2.5-pro, and GPT-4o, on EmoBench-Reddit.

Fragment-Based Drug Discovery (FBDD) is a popular approach in early drug development, but designing effective linkers to combine disconnected molecular fragments into chemically and pharmacologically viable candidates remains challenging. Further complexity arises when fragments contain structural redundancies, like duplicate rings, which cannot be addressed by simply adding or removing atoms or bonds. To address these challenges in a unified framework, we introduce FragmentGPT, which integrates two core components: (1) a novel chemically-aware, energy-based bond cleavage pre-training strategy that equips the GPT-based model with fragment growing, linking, and merging capabilities, and (2) a novel Reward Ranked Alignment with Expert Exploration (RAE) algorithm that combines expert imitation learning for diversity enhancement, data selection and augmentation for Pareto and composite score optimality, and Supervised Fine-Tuning (SFT) to align the learner policy with multi-objective goals. Conditioned on fragment pairs, FragmentGPT generates linkers that connect diverse molecular subunits while simultaneously optimizing for multiple pharmaceutical goals. It also learns to resolve structural redundancies-such as duplicated fragments-through intelligent merging, enabling the synthesis of optimized molecules. FragmentGPT facilitates controlled, goal-driven molecular assembly. Experiments and ablation studies on real-world cancer datasets demonstrate its ability to generate chemically valid, high-quality molecules tailored for downstream drug discovery tasks.

As large language models transition to agentic systems, current safety evaluation frameworks face critical gaps in assessing deployment-specific risks. We introduce AgentSeer, an observability-based evaluation framework that decomposes agentic executions into granular action and component graphs, enabling systematic agentic-situational assessment. Through cross-model validation on GPT-OSS-20B and Gemini-2.0-flash using HarmBench single turn and iterative refinement attacks, we demonstrate fundamental differences between model-level and agentic-level vulnerability profiles. Model-level evaluation reveals baseline differences: GPT-OSS-20B (39.47% ASR) versus Gemini-2.0-flash (50.00% ASR), with both models showing susceptibility to social engineering while maintaining logic-based attack resistance. However, agentic-level assessment exposes agent-specific risks invisible to traditional evaluation. We discover "agentic-only" vulnerabilities that emerge exclusively in agentic contexts, with tool-calling showing 24-60% higher ASR across both models. Cross-model analysis reveals universal agentic patterns, agent transfer operations as highest-risk tools, semantic rather than syntactic vulnerability mechanisms, and context-dependent attack effectiveness, alongside model-specific security profiles in absolute ASR levels and optimal injection strategies. Direct attack transfer from model-level to agentic contexts shows degraded performance (GPT-OSS-20B: 57% human injection ASR; Gemini-2.0-flash: 28%), while context-aware iterative attacks successfully compromise objectives that failed at model-level, confirming systematic evaluation gaps. These findings establish the urgent need for agentic-situation evaluation paradigms, with AgentSeer providing the standardized methodology and empirical validation.

Large language models (LLMs) have demonstrated exceptional capabilities when trained within executable runtime environments, notably excelling at software engineering tasks through verified feedback loops. Yet, scalable and generalizable execution-grounded environments remain scarce, limiting progress in training more capable ML agents. We introduce CTF-Dojo, the first large-scale executable runtime tailored for training LLMs with verifiable feedback, featuring 658 fully functional Capture-The-Flag (CTF)-style challenges containerized in Docker with guaranteed reproducibility. To enable rapid scaling without manual intervention, we develop CTF-Forge, an automated pipeline that transforms publicly available artifacts into ready-to-use execution environments in minutes, eliminating weeks of expert configuration traditionally required. We trained LLM-based agents on just 486 high-quality, execution-verified trajectories from CTF-Dojo, achieving up to 11.6% absolute gains over strong baselines across three competitive benchmarks: InterCode-CTF, NYU CTF Bench, and Cybench. Our best-performing 32B model reaches 31.9% Pass@1, establishing a new open-weight state-of-the-art that rivals frontier models like DeepSeek-V3-0324 and Gemini-2.5-Flash. By framing CTF-style tasks as a benchmark for executable-agent learning, CTF-Dojo demonstrates that execution-grounded training signals are not only effective but pivotal in advancing high-performance ML agents without dependence on costly proprietary systems.

Reinforcement learning with verifiable reward (RL VR) has become a promising paradigm for post-training large language models (LLMs) to improve their reasoning capability. However, when the rollout accuracy is low on hard problems, the reward becomes sparse, limiting learning efficiency and causing exploration bottlenecks. Existing approaches either rely on teacher models for distillation or filter out difficult problems, which limits scalability or restricts reasoning improvement through exploration. We propose EvoCoT, a self-Evo lving curriculum learning framework based on two-stage C hain-o f-T hought (CoT) reasoning optimization. EvoCoT constrains the exploration space by self-generating and verifying CoT trajectories, then gradually shortens CoT steps to expand the space in a controlled way. The framework enables LLMs to stably learn from initially unsolved hard problems under sparse rewards. We apply EvoCoT to multiple LLM families, including Qwen, DeepSeek, and Llama. Experiments show that EvoCoT enables LLMs to solve previously unsolved problems, improves reasoning capability without external CoT supervision, and is compatible with various RL fine-tuning methods. Recently, reinforcement learning with verifiable reward (RL VR) has emerged as a promising paradigm for the post-training of large language models (LLMs).

This paper presents AI Wizards' participation in the CLEF 2025 CheckThat! Lab Task 1: Subjectivity Detection in News Articles, classifying sentences as subjective/objective in monolingual, multilingual, and zero-shot settings. Training/development datasets were provided for Arabic, German, English, Italian, and Bulgarian; final evaluation included additional unseen languages (e.g., Greek, Romanian, Polish, Ukrainian) to assess generalization. Our primary strategy enhanced transformer-based classifiers by integrating sentiment scores, derived from an auxiliary model, with sentence representations, aiming to improve upon standard fine-tuning. We explored this sentiment-augmented architecture with mDeBERTaV3-base, ModernBERT-base (English), and Llama3.2-1B. To address class imbalance, prevalent across languages, we employed decision threshold calibration optimized on the development set. Our experiments show sentiment feature integration significantly boosts performance, especially subjective F1 score. This framework led to high rankings, notably 1st for Greek (Macro F1 = 0.51).

Many recent approaches to structured NLP tasks use an autoregressive language model $M$ to map unstructured input text $x$ to output text $y$ representing structured objects (such as tuples, lists, trees, code, etc.), where the desired output structure is enforced via constrained decoding. During training, these approaches do not require the model to be aware of the constraints, which are merely implicit in the training outputs $y$. This is advantageous as it allows for dynamic constraints without requiring retraining, but can lead to low-quality output during constrained decoding at test time. We overcome this problem with Boosted Constrained Decoding (BoostCD), which combines constrained and unconstrained decoding in two phases: Phase 1 decodes from the base model $M$ twice, in constrained and unconstrained mode, obtaining two weak predictions. In phase 2, a learned autoregressive boosted model combines the two weak predictions into one final prediction. The mistakes made by the base model with vs. without constraints tend to be complementary, which the boosted model learns to exploit for improved performance. We demonstrate the power of BoostCD by applying it to closed information extraction. Our model, BoostIE, outperforms prior approaches both in and out of distribution, addressing several common errors identified in those approaches.