Accurate vessel trajectory prediction facilitates improved navigational safety, routing, and environmental protection. However, existing prediction methods are challenged by the irregular sampling time intervals of the vessel tracking data from the global AIS system and the complexity of vessel movement. These aspects render model learning and generalization difficult. To address these challenges and improve vessel trajectory prediction, we propose the multi-modal knowledge-enhanced framework (MAKER) for vessel trajectory prediction. To contend better with the irregular sampling time intervals, MAKER features a Large language model-guided Knowledge Transfer (LKT) module that leverages pre-trained language models to transfer trajectory-specific contextual knowledge effectively. To enhance the ability to learn complex trajectory patterns, MAKER incorporates a Knowledge-based Self-paced Learning (KSL) module. This module employs kinematic knowledge to progressively integrate complex patterns during training, allowing for adaptive learning and enhanced generalization. Experimental results on two vessel trajectory datasets show that MAKER can improve the prediction accuracy of state-of-the-art methods by 12.08%-17.86%.
The discovery of novel small molecule drugs remains a critical scientific challenge with far-reaching implications for treating diseases and advancing human health. Traditional drug development--especially for small molecule therapeutics--is a highly complex, resource-intensive, and time-consuming process that requires multidisciplinary collaboration. Recent breakthroughs in artificial intelligence (AI), particularly the rise of large language models (LLMs), present a transformative opportunity to streamline and accelerate this process. In this paper, we introduce PharmAgents, a virtual pharmaceutical ecosystem driven by LLM-based multi-agent collaboration. PharmAgents simulates the full drug discovery workflow--from target discovery to preclinical evaluation--by integrating explainable, LLM-driven agents equipped with specialized machine learning models and computational tools. Through structured knowledge exchange and automated optimization, PharmAgents identifies potential therapeutic targets, discovers promising lead compounds, enhances binding affinity and key molecular properties, and performs in silico analyses of toxicity and synthetic feasibility. Additionally, the system supports interpretability, agent interaction, and self-evolvement, enabling it to refine future drug designs based on prior experience. By showcasing the potential of LLM-powered multi-agent systems in drug discovery, this work establishes a new paradigm for autonomous, explainable, and scalable pharmaceutical research, with future extensions toward comprehensive drug lifecycle management.
State-of-the-art cross-encoders can be fine-tuned to be highly effective in passage re-ranking. The typical fine-tuning process of cross-encoders as re-rankers requires large amounts of manually labelled data, a contrastive learning objective, and a set of heuristically sampled negatives. An alternative recent approach for fine-tuning instead involves teaching the model to mimic the rankings of a highly effective large language model using a distillation objective. These fine-tuning strategies can be applied either individually, or in sequence. In this work, we systematically investigate the effectiveness of point-wise cross-encoders when fine-tuned independently in a single stage, or sequentially in two stages. Our experiments show that the effectiveness of point-wise cross-encoders fine-tuned using contrastive learning is indeed on par with that of models fine-tuned with multi-stage approaches. Code is available for reproduction at https://github.com/fpezzuti/multistage-finetuning.
Training vision-language models (VLMs) typically requires large-scale, high-quality image-text pairs, but collecting or synthesizing such data is costly. In contrast, text data is abundant and inexpensive, prompting the question: can high-quality multimodal training data be synthesized purely from text? To tackle this, we propose a cross-integrated three-stage multimodal data synthesis framework, which generates two datasets: Unicorn-1.2M and Unicorn-471K-Instruction. In Stage 1: Diverse Caption Data Synthesis, we construct 1.2M semantically diverse high-quality captions by expanding sparse caption seeds using large language models (LLMs). In Stage 2: Instruction-Tuning Data Generation, we further process 471K captions into multi-turn instruction-tuning tasks to support complex reasoning. Finally, in Stage 3: Modality Representation Transfer, these textual captions representations are transformed into visual representations, resulting in diverse synthetic image representations. This three-stage process enables us to construct Unicorn-1.2M for pretraining and Unicorn-471K-Instruction for instruction-tuning, without relying on real images. By eliminating the dependency on real images while maintaining data quality and diversity, our framework offers a cost-effective and scalable solution for VLMs training. Code is available at https://github.com/Yu-xm/Unicorn.git.
We introduce Entropy-Guided Sequence Weighting (EGSW), a novel approach that enhances the exploration-exploitation tradeoff by dynamically assigning weights to generated outputs based on their advantage and entropy for Reinforcement Learning-based Large Language Model fine-tuning. EGSW integrates entropy regularization with advantage-based weighting to balance policy updates, enabling efficient exploration in high-dimensional state spaces. By employing temperature-scaled softmax weighting over sequences, EGSW prioritizing high-reward, high-uncertainty steps while maintaining training stability. Although originally developed to improve Group Relative Policy Optimization (GRPO) during large language model (LLM) fine-tuning, EGSW is generalizable to other reinforcement learning (RL) algorithms and can be implemented in both step-wise and trajectory-wise settings. Empirical evaluations demonstrate that EGSW enhances GRPO reasoning ability, yielding improvements in sample efficiency. Future work will explore the application of EGSW to advanced RL methodologies.
The high-order complexity of human behaviour is likely the root cause of extreme difficulty in financial market projections. We consider that behavioural simulation can unveil systemic dynamics to support analysis. Simulating diverse human groups must account for the behavioural heterogeneity, especially in finance. To address the fidelity of simulated agents, on the basis of agent-based modeling, we propose a new paradigm of behavioural simulation where each agent is supported and driven by a hierarchical knowledge architecture. This architecture, integrating language and professional models, imitates behavioural processes in specific scenarios. Evaluated on futures markets, our simulator achieves a 13.29% deviation in simulating crisis scenarios whose price increase rate reaches 285.34%. Under normal conditions, our simulator also exhibits lower mean square error in predicting futures price of specific commodities. This technique bridges non-quantitative information with diverse market behaviour, offering a promising platform to simulate investor behaviour and its impact on market dynamics.
Diffusion models have achieved state-of-the-art performance across multiple domains, with recent advancements extending their applicability to discrete data. However, aligning discrete diffusion models with task-specific preferences remains challenging, particularly in scenarios where explicit reward functions are unavailable. In this work, we introduce Discrete Diffusion DPO (D3PO), the first adaptation of Direct Preference Optimization (DPO) to discrete diffusion models formulated as continuous-time Markov chains. Our approach derives a novel loss function that directly fine-tunes the generative process using preference data while preserving fidelity to a reference distribution. We validate D3PO on a structured binary sequence generation task, demonstrating that the method effectively aligns model outputs with preferences while maintaining structural validity. Our results highlight that D3PO enables controlled fine-tuning without requiring explicit reward models, making it a practical alternative to reinforcement learning-based approaches. Future research will explore extending D3PO to more complex generative tasks, including language modeling and protein sequence generation, as well as investigating alternative noise schedules, such as uniform noising, to enhance flexibility across different applications.
This paper presents the development and application of a Large Language Model Retrieval-Augmented Generation (LLM-RAG) system tailored for nanotechnology research. The system leverages the capabilities of a sophisticated language model to serve as an intelligent research assistant, enhancing the efficiency and comprehensiveness of literature reviews in the nanotechnology domain. Central to this LLM-RAG system is its advanced query backend retrieval mechanism, which integrates data from multiple reputable sources. The system retrieves relevant literature by utilizing Google Scholar's advanced search, and scraping open-access papers from Elsevier, Springer Nature, and ACS Publications. This multifaceted approach ensures a broad and diverse collection of up-to-date scholarly articles and papers. The proposed system demonstrates significant potential in aiding researchers by providing a streamlined, accurate, and exhaustive literature retrieval process, thereby accelerating research advancements in nanotechnology. The effectiveness of the LLM-RAG system is validated through rigorous testing, illustrating its capability to significantly reduce the time and effort required for comprehensive literature reviews, while maintaining high accuracy, query relevance and outperforming standard, publicly available LLMS.
Test-time computing approaches, which leverage additional computational resources during inference, have been proven effective in enhancing large language model performance. This work introduces a novel, linearly scaling approach, TestNUC, that improves test-time predictions by leveraging the local consistency of neighboring unlabeled data-it classifies an input instance by considering not only the model's prediction on that instance but also on neighboring unlabeled instances. We evaluate TestNUC across eight diverse datasets, spanning intent classification, topic mining, domain discovery, and emotion detection, demonstrating its consistent superiority over baseline methods such as standard prompting and self-consistency. Furthermore, TestNUC can be seamlessly integrated with existing test-time computing approaches, substantially boosting their performance. Our analysis reveals that TestNUC scales effectively with increasing amounts of unlabeled data and performs robustly across different embedding models, making it practical for real-world applications. Our code is available at https://github.com/HenryPengZou/TestNUC.
Test-time training (TTT) methods explicitly update the weights of a model to adapt to the specific test instance, and they have found success in a variety of settings, including most recently language modeling and reasoning. To demystify this success, we investigate a gradient-based TTT algorithm for in-context learning, where we train a transformer model on the in-context demonstrations provided in the test prompt. Specifically, we provide a comprehensive theoretical characterization of linear transformers when the update rule is a single gradient step. Our theory (i) delineates the role of alignment between pretraining distribution and target task, (ii) demystifies how TTT can alleviate distribution shift, and (iii) quantifies the sample complexity of TTT including how it can significantly reduce the eventual sample size required for in-context learning. As our empirical contribution, we study the benefits of TTT for TabPFN, a tabular foundation model. In line with our theory, we demonstrate that TTT significantly reduces the required sample size for tabular classification (3 to 5 times fewer) unlocking substantial inference efficiency with a negligible training cost.
Previous studies have found that PLM-based retrieval models exhibit a preference for LLM-generated content, assigning higher relevance scores to these documents even when their semantic quality is comparable to human-written ones. This phenomenon, known as source bias, threatens the sustainable development of the information access ecosystem. However, the underlying causes of source bias remain unexplored. In this paper, we explain the process of information retrieval with a causal graph and discover that PLM-based retrievers learn perplexity features for relevance estimation, causing source bias by ranking the documents with low perplexity higher. Theoretical analysis further reveals that the phenomenon stems from the positive correlation between the gradients of the loss functions in language modeling task and retrieval task. Based on the analysis, a causal-inspired inference-time debiasing method is proposed, called Causal Diagnosis and Correction (CDC). CDC first diagnoses the bias effect of the perplexity and then separates the bias effect from the overall estimated relevance score. Experimental results across three domains demonstrate the superior debiasing effectiveness of CDC, emphasizing the validity of our proposed explanatory framework. Source codes are available at https://github.com/WhyDwelledOnAi/Perplexity-Trap.
Geospatial question answering (QA) is a fundamental task in navigation and point of interest (POI) searches. While existing geospatial QA datasets exist, they are limited in both scale and diversity, often relying solely on textual descriptions of geo-entities without considering their geometries. A major challenge in scaling geospatial QA datasets for reasoning lies in the complexity of geospatial relationships, which require integrating spatial structures, topological dependencies, and multi-hop reasoning capabilities that most text-based QA datasets lack. To address these limitations, we introduce MapQA, a novel dataset that not only provides question-answer pairs but also includes the geometries of geo-entities referenced in the questions. MapQA is constructed using SQL query templates to extract question-answer pairs from OpenStreetMap (OSM) for two study regions: Southern California and Illinois. It consists of 3,154 QA pairs spanning nine question types that require geospatial reasoning, such as neighborhood inference and geo-entity type identification. Compared to existing datasets, MapQA expands both the number and diversity of geospatial question types. We explore two approaches to tackle this challenge: (1) a retrieval-based language model that ranks candidate geo-entities by embedding similarity, and (2) a large language model (LLM) that generates SQL queries from natural language questions and geo-entity attributes, which are then executed against an OSM database. Our findings indicate that retrieval-based methods effectively capture concepts like closeness and direction but struggle with questions that require explicit computations (e.g., distance calculations). LLMs (e.g., GPT and Gemini) excel at generating SQL queries for one-hop reasoning but face challenges with multi-hop reasoning, highlighting a key bottleneck in advancing geospatial QA systems.
Retrieving the right level of context for a given query is a perennial challenge in information retrieval - too large a chunk dilutes semantic specificity, while chunks that are too small lack broader context. This paper introduces the Hierarchical Re-ranker Retriever (HRR), a framework designed to achieve both fine-grained and high-level context retrieval for large language model (LLM) applications. In HRR, documents are split into sentence-level and intermediate-level (512 tokens) chunks to maximize vector-search quality for both short and broad queries. We then employ a reranker that operates on these 512-token chunks, ensuring an optimal balance neither too coarse nor too fine for robust relevance scoring. Finally, top-ranked intermediate chunks are mapped to parent chunks (2048 tokens) to provide an LLM with sufficiently large context.
Large language model (LLM) agents have evolved to intelligently process information, make decisions, and interact with users or tools. A key capability is the integration of long-term memory capabilities, enabling these agents to draw upon historical interactions and knowledge. However, the growing memory size and need for semantic structuring pose significant challenges. In this work, we propose an autonomous memory augmentation approach, MemInsight, to enhance semantic data representation and retrieval mechanisms. By leveraging autonomous augmentation to historical interactions, LLM agents are shown to deliver more accurate and contextualized responses. We empirically validate the efficacy of our proposed approach in three task scenarios; conversational recommendation, question answering and event summarization. On the LLM-REDIAL dataset, MemInsight boosts persuasiveness of recommendations by up to 14%. Moreover, it outperforms a RAG baseline by 34% in recall for LoCoMo retrieval. Our empirical results show the potential of MemInsight to enhance the contextual performance of LLM agents across multiple tasks.
We introduce OpenHuEval, the first benchmark for LLMs focusing on the Hungarian language and specifics. OpenHuEval is constructed from a vast collection of Hungarian-specific materials sourced from multiple origins. In the construction, we incorporated the latest design principles for evaluating LLMs, such as using real user queries from the internet, emphasizing the assessment of LLMs' generative capabilities, and employing LLM-as-judge to enhance the multidimensionality and accuracy of evaluations. Ultimately, OpenHuEval encompasses eight Hungarian-specific dimensions, featuring five tasks and 3953 questions. Consequently, OpenHuEval provides the comprehensive, in-depth, and scientifically accurate assessment of LLM performance in the context of the Hungarian language and its specifics. We evaluated current mainstream LLMs, including both traditional LLMs and recently developed Large Reasoning Models. The results demonstrate the significant necessity for evaluation and model optimization tailored to the Hungarian language and specifics. We also established the framework for analyzing the thinking processes of LRMs with OpenHuEval, revealing intrinsic patterns and mechanisms of these models in non-English languages, with Hungarian serving as a representative example. We will release OpenHuEval at https://github.com/opendatalab/OpenHuEval .
The era of intelligent agents is upon us, driven by revolutionary advancements in large language models. Large Language Model (LLM) agents, with goal-driven behaviors and dynamic adaptation capabilities, potentially represent a critical pathway toward artificial general intelligence. This survey systematically deconstructs LLM agent systems through a methodology-centered taxonomy, linking architectural foundations, collaboration mechanisms, and evolutionary pathways. We unify fragmented research threads by revealing fundamental connections between agent design principles and their emergent behaviors in complex environments. Our work provides a unified architectural perspective, examining how agents are constructed, how they collaborate, and how they evolve over time, while also addressing evaluation methodologies, tool applications, practical challenges, and diverse application domains. By surveying the latest developments in this rapidly evolving field, we offer researchers a structured taxonomy for understanding LLM agents and identify promising directions for future research. The collection is available at https://github.com/luo-junyu/Awesome-Agent-Papers.
This article surveys Evaluation models to automatically detect hallucinations in Retrieval-Augmented Generation (RAG), and presents a comprehensive benchmark of their performance across six RAG applications. Methods included in our study include: LLM-as-a-Judge, Prometheus, Lynx, the Hughes Hallucination Evaluation Model (HHEM), and the Trustworthy Language Model (TLM). These approaches are all reference-free, requiring no ground-truth answers/labels to catch incorrect LLM responses. Our study reveals that, across diverse RAG applications, some of these approaches consistently detect incorrect RAG responses with high precision/recall.
With the advances in artificial intelligence, Mix-of-Experts (MoE) has become the main form of Large Language Models (LLMs), and its demand for model compression is increasing. Quantization is an effective method that not only compresses the models but also significantly accelerates their performance. Existing quantization methods have gradually shifted the focus from parameter scaling to the analysis of data distributions. However, their analysis is designed for dense LLMs and relies on the simple one-model-all-data mapping, which is unsuitable for MoEs. This paper proposes a new quantization framework called MoQa. MoQa decouples the data-model distribution complexity of MoEs in multiple analysis stages, quantitively revealing the dynamics during sparse data activation, data-parameter mapping, and inter-expert correlations. Based on these, MoQa identifies particular experts' and parameters' significance with optimal data-model distribution awareness and proposes a series of fine-grained mix-quantization strategies adaptive to various data activation and expert combination scenarios. Moreover, MoQa discusses the limitations of existing quantization and analyzes the impact of each stage analysis, showing novel insights for MoE quantization. Experiments show that MoQa achieves a 1.69~2.18 perplexity decrease in language modeling tasks and a 1.58%~8.91% accuracy improvement in zero-shot inference tasks. We believe MoQa will play a role in future MoE construction, optimization, and compression.
Researchers have recently suggested that models share common representations. In this work, we find that the token embeddings of language models exhibit common geometric structure. First, we find ``global'' similarities: token embeddings often share similar relative orientations. Next, we characterize local geometry in two ways: (1) by using Locally Linear Embeddings, and (2) by defining a simple measure for the intrinsic dimension of each token embedding. Our intrinsic dimension measure demonstrates that token embeddings lie on a lower dimensional manifold. We qualitatively show that tokens with lower intrinsic dimensions often have semantically coherent clusters, while those with higher intrinsic dimensions do not. Both characterizations allow us to find similarities in the local geometry of token embeddings. Perhaps most surprisingly, we find that alignment in token embeddings persists through the hidden states of language models, allowing us to develop an application for interpretability. Namely, we empirically demonstrate that steering vectors from one language model can be transferred to another, despite the two models having different dimensions.
Computational phenotyping is essential for biomedical research but often requires significant time and resources, especially since traditional methods typically involve extensive manual data review. While machine learning and natural language processing advancements have helped, further improvements are needed. Few studies have explored using Large Language Models (LLMs) for these tasks despite known advantages of LLMs for text-based tasks. To facilitate further research in this area, we developed an evaluation framework, Evaluation of PHEnotyping for Observational Health Data (PHEONA), that outlines context-specific considerations. We applied and demonstrated PHEONA on concept classification, a specific task within a broader phenotyping process for Acute Respiratory Failure (ARF) respiratory support therapies. From the sample concepts tested, we achieved high classification accuracy, suggesting the potential for LLM-based methods to improve computational phenotyping processes.