Illicit drug use among teenagers and young adults (TYAs) remains a pressing public health concern, with rising prevalence and long-term impacts on health and well-being. To detect illicit drug use among TYAs, researchers analyze large-scale surveys such as the Youth Risk Behavior Survey (YRBS) and the National Survey on Drug Use and Health (NSDUH), which preserve rich demographic, psychological, and environmental factors related to substance use. However, existing modeling methods treat survey variables independently, overlooking latent and interconnected structures among them. To address this limitation, we propose LAMI (LAtent relation Mining with bi-modal Interpretability), a novel joint graph-language modeling framework for detecting illicit drug use and interpreting behavioral risk factors among TYAs. LAMI represents individual responses as relational graphs, learns latent connections through a specialized graph structure learning layer, and integrates a large language model to generate natural language explanations grounded in both graph structures and survey semantics. Experiments on the YRBS and NSDUH datasets show that LAMI outperforms competitive baselines in predictive accuracy. Interpretability analyses further demonstrate that LAMI reveals meaningful behavioral substructures and psychosocial pathways, such as family dynamics, peer influence, and school-related distress, that align with established risk factors for substance use. Our codebase is available here.

Large language model (LLM) personalization typically relies on modeling each user in isolation, conditioning on their historical interactions to adapt model behavior. However, this user-centric formulation overlooks the collective knowledge shared across users, limiting generalization for users with sparse histories and amplifying overfitting for those with highly skewed behaviors. We argue that effective personalization requires leveraging both individual preferences and population-level patterns. To this end, we propose LoGo, a Local–Global knowledge framework that augments user-specific signals with a global knowledge encoding collective behavioral trends. LoGo models global knowledge through a temporally evolving process that captures how population-wide preferences change over time, and a community-aware structure that organizes users into coherent groups with shared interests. To balance potentially conflicting local and global signals, LoGo employs a mediator module that adaptively fuses the two knowledge sources. Experiments on five personalization benchmarks show that LoGo consistently enhances personalization quality, outperforming existing methods by improving generalization in users with limited histories and mitigating bias in users with abundant histories. These results demonstrate the central role of collective knowledge in advancing LLM personalization. Our code is publicly available at https://github.com/Zehong-Wang/LoGo.

Molecular dynamics (MD) is the canonical in-silico method for atomistic molecular science, simulating molecular behavior from first-principles physics. Designing an MD pipeline for a new system requires substantial expert knowledge: running it on even one molecule is expensive, ruling out trial-and-error. We automate this expert pipeline-design process with an LLM agent. Unlike existing MD agents that orchestrate a predefined tool set, we treat pipeline design as open-ended code generation in which the agent’s behavior is reshaped online by verbal reward. Specifically, we build MDForge, an LLM agent whose in-context update rule densifies the sparse reward via a multi-agent debate among physics experts. On three SAMPL host–guest binding free-energy benchmarks (CB[7], OAH, CBClip), MDForge automatically designs MD pipelines competitive with human experts. Deployed on a library of unseen candidate guests, its CB[7] pipeline discovers a novel binder that wet-lab competition NMR confirms is a high-affinity, picomolar CB[7] binder (K_a ≈ 8 × 10¹² M^-1). Our data and code are available at https://github.com/Zehong-Wang/MDForge.

Multi-agent systems built from large language models are deployed widely, yet how much performance is lost when two LLMs must coordinate rather than act alone remains unclear. We formulate the collaboration tax as the team-decentralisation loss of a two-player cooperative game with private information, with two propositions characterising its sign and its equivalence to a max-superadditivity violation. We operationalise this definition on 32 solo-tractable tasks grouped by source of grounding friction and measure it on 11 models from 7 providers. The tax is structured along two no-exception axes: a category ordering across every model and a monotonic decrease with capability. The proximate mechanism is not a reasoning deficit but a four-stage conversational cascade in which agents make ungrounded claims, fail to query the partner, skip integrating both views, and accept the answer without re-derivation. The tax is mechanically predictable from conversation features and partly tractable: a prompt intervention targeting all four stages closes a substantial fraction of the gap, with the dominant bottleneck differing across categories. In heterogeneous pairs the tax is pulled toward the stronger partner rather than the additive midpoint, empirically realising the max-superadditivity violation predicted by our framework. Together these results recast collaboration in LLM systems as a measurable, predictable, and partly tractable cost.

Each LoRA checkpoint compactly stores task-specific updates in low-rank weight matrices, offering an efficient way to adapt large language models to new tasks and domains. In principle, these weights already encode what the adapter does and how well it performs. In this paper, we ask whether this information can be read directly from the weights, without running the base model or accessing training data. A key obstacle is that a single LoRA update can be factorized in infinitely many ways. Without resolving this ambiguity, models trained on the factors may fit the particular factorization rather than the underlying update. To this end, we propose W2T (Weight-to-Token), which maps each LoRA update to a provably canonical form via QR decomposition followed by SVD, so that all equivalent factorizations share the same representation. The resulting components are then tokenized and processed by a Transformer to produce a weight-space embedding. Across language and vision LoRA collections, W2T achieves strong results on attribute classification, performance prediction, and adapter retrieval, demonstrating that LoRA weights reliably indicate model behavior once factorization ambiguity is removed.

We introduce LongDA, a data analysis benchmark for evaluating LLM-based agents under documentation-intensive analytical workflows. In contrast to existing benchmarks that assume well-specified schemas and inputs, LongDA targets real-world settings in which navigating long documentation and complex data is the primary bottleneck. To this end, we manually curate raw data files, long and heterogeneous documentation, and expert-written publications from 17 publicly available U.S. national surveys, from which we extract 505 analytical queries grounded in real analytical practice. Solving these queries requires agents to first retrieve and integrate key information from multiple unstructured documents before performing multi-step computations and writing executable code, which remains challenging for existing data analysis agents. To support the systematic evaluation under this setting, we develop LongTA, a tool-augmented agent framework that enables document access, retrieval, and code execution, and evaluate a range of proprietary and open-source models. Our experiments reveal substantial performance gaps even among state-of-the-art models, highlighting the challenges researchers should consider before applying LLM agents for decision support in real-world, high-stakes analytical settings.

Large language models (LLMs) and agent-based frameworks have advanced rapidly, enabling diverse applications. Yet, with the proliferation of models and agentic strategies, practitioners face substantial uncertainty in selecting the best configuration for a downstream task. Prior studies show that different agents and backbones exhibit complementary strengths, and that larger models are not always superior, underscoring the need for adaptive routing mechanisms. Existing approaches to agent routing, however, often emphasize cost efficiency while overlooking the fine-grained contextual and relational structure inherent in QA tasks. In this paper, we propose AgentRouter, a framework that formulates multi-agent QA as a knowledge-graph–guided routing problem supervised by empirical performance signals. Specifically, we convert QA instance into a heterogeneous knowledge graph that jointly encodes queries, contextual entities, and agents, and then train a heterogeneous graph neural network (GNN) to propagate information across node types and produce task-aware routing distributions over agents. By leveraging soft supervision and weighted aggregation of agent outputs, AgentRouter learns principled collaboration schemes that capture the complementary strengths of diverse agents. Extensive experiments demonstrate that our framework consistently outperforms single-agent and ensemble baselines, while generalizing across benchmarks and LLM backbones. These results highlight the effectiveness and robustness of graph-supervised multi-agent routing for question answering. Our code repo is available at https://anonymous.4open.science/r/AgentRouter.

Graphs are ubiquitous structures found in numerous real-world applications, such as drug discovery, recommender systems, and social network analysis. To model graph-structured data, graph neural networks (GNNs) have become a popular tool. However, existing GNN architectures encounter challenges in cross-graph learning where multiple graphs have different feature spaces. To address this, recent approaches introduce text-attributed graphs (TAGs), where each node is associated with a textual description, which can be projected into a unified feature space using textual encoders. While promising, this method relies heavily on the availability of text-attributed graph data, which is difficult to obtain in practice. To bridge this gap, we propose a novel method named Topology-Aware Node description Synthesis (TANS), leveraging large language models (LLMs) to convert existing graphs into text-attributed graphs. The key idea is to integrate topological information into LLMs to explain how graph topology influences node semantics. We evaluate our TANS on text-rich, text-limited, and text-free graphs, demonstrating its applicability. Notably, on text-free graphs, our method significantly outperforms existing approaches that manually design node features, showcasing the potential of LLMs for preprocessing graph-structured data in the absence of textual information. The code and data are available at https://github.com/Zehong-Wang/TANS.

As the market for illicit drugs remains extremely profitable, major online platforms have become direct-to-consumer intermediaries for illicit drug trafficking participants. These online activities raise significant social concerns that require immediate actions. Existing approaches to combat this challenge are generally impractical due to the scarcity of labeled samples and imbalance of classes in real-world applications. To this end, we propose a novel Large Language Model-empowered Heterogeneous Graph Prompt Learning framework for illicit Drug Trafficking detection, called LLM-HetGDT that leverages LLM to facilitate heterogeneous graph neural networks (HGNNs) to effectively identify minority classes, i.e., drug trafficking participants, in the class-imbalanced scenarios. Specifically, we first pre-train HGNN over a contrastive pretext task to capture the inherent node and structure information over an unlabeled drug trafficking heterogeneous graph (HG). Afterward, to alleviate the class-imbalanced issue, we leverage LLMs to augment the HG by generating high-quality synthetic user nodes in the minority classes. Then, we fine-tune the soft prompts on the augmented HG to capture the important information in the minority classes for the downstream drug trafficking detection task. To comprehensively study online illicit drug trafficking activities, we collect a new HG dataset over Twitter, called Twitter-HetDrug. Extensive experiments on this dataset demonstrate the effectiveness, efficiency, and applicability of our proposed method by comparing it with state-of-the-art baseline methods. Our source code is available at https://github.com/GraphResearcher/LLM-HetGDT.

Diet plays a critical role in human health, yet tailoring dietary reasoning to individual health conditions remains a major challenge. Nutrition Question Answering (QA) has emerged as a popular method for addressing this problem. However, current research faces two critical limitations. On one hand, the absence of datasets involving user-specific medical information severely limits personalization. This challenge is further compounded by the wide variability in individual health needs. On the other hand, while large language models (LLMs), a popular solution for this task, demonstrate strong reasoning abilities, they struggle with the domain-specific complexities of personalized healthy dietary reasoning, and existing benchmarks fail to capture these challenges. To address these gaps, we introduce the Nutritional Graph Question Answering (NGQA) benchmark, the first graph question answering dataset designed for personalized nutritional health reasoning. NGQA leverages data from the National Health and Nutrition Examination Survey (NHANES) and the Food and Nutrient Database for Dietary Studies (FNDDS) to evaluate whether a food is healthy for a specific user, supported by explanations of the key contributing nutrients. The benchmark incorporates three question complexity settings and evaluates reasoning across three downstream tasks. Extensive experiments with LLM backbones and baseline models demonstrate that the NGQA benchmark effectively challenges existing models. In sum, NGQA addresses a critical real-world problem while advancing GraphQA research with a novel domain-specific benchmark. Our codebase and dataset are available here.