We study a sequential decision-making problem on a $n$-node graph $\mathcal{G}$ where each node has an unknown label from a finite set $\mathbfΩ$, drawn from a joint distribution $\mathcal{P}$ that is Markov with respect to $\mathcal{G}$. At each step, selecting a node reveals its label and yields a label-dependent reward. The goal is to adaptively choose nodes to maximize expected accumulated discounted rewards. We impose a frontier exploration constraint, where actions are limited to neighbors of previously selected nodes, reflecting practical constraints in settings such as contact tracing and robotic exploration. We design a Gittins index-based policy that applies to general graphs and is provably optimal when $\mathcal{G}$ is a forest. Our implementation runs in $\mathcal{O}(n^2 \cdot |\mathbfΩ|^2)$ time while using $\mathcal{O}(n \cdot |\mathbfΩ|^2)$ oracle calls to $\mathcal{P}$ and $\mathcal{O}(n^2 \cdot |\mathbfΩ|)$ space. Experiments on synthetic and real-world graphs show that our method consistently outperforms natural baselines, including in non-tree, budget-limited, and undiscounted settings. For example, in HIV testing simulations on real-world sexual interaction networks, our policy detects nearly all positive cases with only half the population tested, substantially outperforming other baselines.

Climate change adaptation requires the understanding of disruptive weather impacts on society, where large language models (LLMs) might be applicable. However, their effectiveness is under-explored due to the difficulty of high-quality corpus collection and the lack of available benchmarks. The climate-related events stored in regional newspapers record how communities adapted and recovered from disasters. However, the processing of the original corpus is non-trivial. In this study, we first develop a disruptive weather impact dataset with a four-stage well-crafted construction pipeline. Then, we propose WXImpactBench, the first benchmark for evaluating the capacity of LLMs on disruptive weather impacts. The benchmark involves two evaluation tasks, multi-label classification and ranking-based question answering. Extensive experiments on evaluating a set of LLMs provide first-hand analysis of the challenges in developing disruptive weather impact understanding and climate change adaptation systems. The constructed dataset and the code for the evaluation framework are available to help society protect against vulnerabilities from disasters.

Online bipartite matching is a fundamental problem in online optimization, extensively studied both in its integral and fractional forms due to its theoretical significance and practical applications, such as online advertising and resource allocation. Motivated by recent progress in learning-augmented algorithms, we study online bipartite fractional matching when the algorithm is given advice in the form of a suggested matching in each iteration. We develop algorithms for both the vertex-weighted and unweighted variants that provably dominate the naive "coin flip" strategy of randomly choosing between the advice-following and advice-free algorithms. Moreover, our algorithm for the vertex-weighted setting extends to the AdWords problem under the small bids assumption, yielding a significant improvement over the seminal work of Mahdian, Nazerzadeh, and Saberi (EC 2007, TALG 2012). Complementing our positive results, we establish a hardness bound on the robustness-consistency tradeoff that is attainable by any algorithm. We empirically validate our algorithms through experiments on synthetic and real-world data.

Understanding infographic charts with design-driven visual elements (e.g., pictograms, icons) requires both visual recognition and reasoning, posing challenges for multimodal large language models (MLLMs). However, existing visual-question answering benchmarks fall short in evaluating these capabilities of MLLMs due to the lack of paired plain charts and visual-element-based questions. To bridge this gap, we introduce InfoChartQA, a benchmark for evaluating MLLMs on infographic chart understanding. It includes 5,642 pairs of infographic and plain charts, each sharing the same underlying data but differing in visual presentations. We further design visual-element-based questions to capture their unique visual designs and communicative intent. Evaluation of 20 MLLMs reveals a substantial performance decline on infographic charts, particularly for visual-element-based questions related to metaphors. The paired infographic and plain charts enable fine-grained error analysis and ablation studies, which highlight new opportunities for advancing MLLMs in infographic chart understanding. We release InfoChartQA at https://github.com/CoolDawnAnt/InfoChartQA.

Doctor-patient consultations require multi-turn, context-aware communication tailored to diverse patient personas. Training or evaluating doctor LLMs in such settings requires realistic patient interaction systems. However, existing simulators often fail to reflect the full range of personas seen in clinical practice. To address this, we introduce PatientSim, a patient simulator that generates realistic and diverse patient personas for clinical scenarios, grounded in medical expertise. PatientSim operates using: 1) clinical profiles, including symptoms and medical history, derived from real-world data in the MIMIC-ED and MIMIC-IV datasets, and 2) personas defined by four axes: personality, language proficiency, medical history recall level, and cognitive confusion level, resulting in 37 unique combinations. We evaluate eight LLMs for factual accuracy and persona consistency. The top-performing open-source model, Llama 3.3 70B, is validated by four clinicians to confirm the robustness of our framework. As an open-source, customizable platform, PatientSim provides a reproducible and scalable solution that can be customized for specific training needs. Offering a privacy-compliant environment, it serves as a robust testbed for evaluating medical dialogue systems across diverse patient presentations and shows promise as an educational tool for healthcare. The code is available at https://github.com/dek924/PatientSim.

Autonomous multi-agent systems (MAS) are useful for automating complex tasks but raise trust concerns due to risks such as miscoordination or goal misalignment. Explainability is vital for users' trust calibration, but explainable MAS face challenges due to complex environments, the human factor, and non-standardised evaluation. Leveraging the counterfactual effect size model and LLMs, we propose Agentic eXplanations via Interrogative Simulation (AXIS). AXIS generates human-centred action explanations for multi-agent policies by having an LLM interrogate an environment simulator using prompts like 'whatif' and 'remove' to observe and synthesise counterfactual information over multiple rounds. We evaluate AXIS on autonomous driving across ten scenarios for five LLMs with a comprehensive methodology combining robustness, subjective preference, correctness, and goal/action prediction with an external LLM as evaluator. Compared to baselines, AXIS improves perceived explanation correctness by at least 7.7% across all models and goal prediction accuracy by 23% for four models, with comparable action prediction accuracy, achieving the highest scores overall. Our code is open-sourced at https://github.com/gyevnarb/axis.

Reinforcement Learning (RL) has proven to be an effective post-training strategy for enhancing reasoning in vision-language models (VLMs). Group Relative Policy Optimization (GRPO) is a recent prominent method that encourages models to generate complete reasoning traces before answering, leading to increased token usage and computational cost. Inspired by the human-like thinking process-where people skip reasoning for easy questions but think carefully when needed-we explore how to enable VLMs to first decide when reasoning is necessary. To realize this, we propose TON, a two-stage training strategy: (i) a supervised fine-tuning (SFT) stage with a simple yet effective 'thought dropout' operation, where reasoning traces are randomly replaced with empty thoughts. This introduces a think-or-not format that serves as a cold start for selective reasoning; (ii) a GRPO stage that enables the model to freely explore when to think or not, while maximizing task-aware outcome rewards. Experimental results show that TON can reduce the completion length by up to 90% compared to vanilla GRPO, without sacrificing performance or even improving it. Further evaluations across LLM (GSM8K), VLM (CLEVR, Super-CLEVR, GeoQA), and Agentic (AITZ) tasks-covering a range of reasoning difficulties under both 3B and 7B models-consistently reveal that the model progressively learns to bypass unnecessary reasoning steps as training advances. These findings shed light on the path toward human-like reasoning patterns in RL approaches. Our code is available at https://github.com/kokolerk/TON.

Molecular dynamics (MD) is a powerful tool for exploring the behavior of atomistic systems, but its reliance on sequential numerical integration limits simulation efficiency. We present a novel neural network architecture, MDtrajNet, and a pre-trained foundational model, MDtrajNet-1, that directly generates MD trajectories across chemical space, bypassing force calculations and integration. This approach accelerates simulations by up to two orders of magnitude compared to traditional MD, even those enhanced by machine-learning interatomic potentials. MDtrajNet combines equivariant neural networks with a transformer-based architecture to achieve strong accuracy and transferability in predicting long-time trajectories. Remarkably, the errors of the trajectories generated by MDtrajNet-1 for various known and unseen molecular systems are close to those of the conventional ab initio MD. The architecture's flexible design supports diverse application scenarios, including different statistical ensembles, boundary conditions, and interaction types. By overcoming the intrinsic speed barrier of conventional MD, MDtrajNet opens new frontiers in efficient and scalable atomistic simulations.

The rapid adoption of Large Language Models (LLMs) has raised important concerns about the factual reliability of their outputs, particularly in low-resource languages such as Urdu. Existing automated fact-checking systems are predominantly developed for English, leaving a significant gap for the more than 200 million Urdu speakers worldwide. In this work, we present UrduFactBench and UrduFactQA, two novel hand-annotated benchmarks designed to enable fact-checking and factual consistency evaluation in Urdu. While UrduFactBench focuses on claim verification, UrduFactQA targets the factuality of LLMs in question answering. These resources, the first of their kind for Urdu, were developed through a multi-stage annotation process involving native Urdu speakers. To complement these benchmarks, we introduce UrduFactCheck, a modular fact-checking framework that incorporates both monolingual and translation-based evidence retrieval strategies to mitigate the scarcity of high-quality Urdu evidence. Leveraging these resources, we conduct an extensive evaluation of twelve LLMs and demonstrate that translation-augmented pipelines consistently enhance performance compared to monolingual ones. Our findings reveal persistent challenges for open-source LLMs in Urdu and underscore the importance of developing targeted resources. All code and data are publicly available at https://github.com/mbzuai-nlp/UrduFactCheck.

Graph neural networks have become the de facto model for learning from structured data. However, the decision-making process of GNNs remains opaque to the end user, which undermines their use in safety-critical applications. Several explainable AI techniques for graphs have been developed to address this major issue. Focusing on graph classification, these explainers identify subgraph motifs that explain predictions. Therefore, a robust benchmarking of graph explainers is required to ensure that the produced explanations are of high quality, i.e., aligned with the GNN's decision process. However, current graph-XAI benchmarks are limited to simplistic synthetic datasets or a few real-world tasks curated by domain experts, hindering rigorous and reproducible evaluation, and consequently stalling progress in the field. To overcome these limitations, we propose a method to automate the construction of graph XAI benchmarks from generic graph classification datasets. Our approach leverages the Weisfeiler-Leman color refinement algorithm to efficiently perform approximate subgraph matching and mine class-discriminating motifs, which serve as proxy ground-truth class explanations. At the same time, we ensure that these motifs can be learned by GNNs because their discriminating power aligns with WL expressiveness. This work also introduces the OpenGraphXAI benchmark suite, which consists of 15 ready-made graph-XAI datasets derived by applying our method to real-world molecular classification datasets. The suite is available to the public along with a codebase to generate over 2,000 additional graph-XAI benchmarks. Finally, we present a use case that illustrates how the suite can be used to assess the effectiveness of a selection of popular graph explainers, demonstrating the critical role of a sufficiently large benchmark collection for improving the significance of experimental results.