With upcoming sample return missions across the solar system and the increasing availability of mass spectrometry data, there is an urgent need for methods that analyze such data within the context of existing astrobiology literature and generate plausible hypotheses regarding the emergence of life on Earth. Hypothesis generation from mass spectrometry data is challenging due to factors such as environmental contaminants, the complexity of spectral peaks, and difficulties in cross-matching these peaks with prior studies. To address these challenges, we introduce AstroAgents, a large language model-based, multi-agent AI system for hypothesis generation from mass spectrometry data. AstroAgents is structured around eight collaborative agents: a data analyst, a planner, three domain scientists, an accumulator, a literature reviewer, and a critic. The system processes mass spectrometry data alongside user-provided research papers. The data analyst interprets the data, and the planner delegates specific segments to the scientist agents for in-depth exploration. The accumulator then collects and deduplicates the generated hypotheses, and the literature reviewer identifies relevant literature using Semantic Scholar. The critic evaluates the hypotheses, offering rigorous suggestions for improvement. To assess AstroAgents, an astrobiology expert evaluated the novelty and plausibility of more than a hundred hypotheses generated from data obtained from eight meteorites and ten soil samples. Of these hypotheses, 36% were identified as plausible, and among those, 66% were novel. Project website: https://astroagents.github.io/
Inductive program synthesis, or programming by example, requires synthesizing functions from input-output examples that generalize to unseen inputs. While large language model agents have shown promise in programming tasks guided by natural language, their ability to perform inductive program synthesis is underexplored. Existing evaluation protocols rely on static sets of examples and held-out tests, offering no feedback when synthesized functions are incorrect and failing to reflect real-world scenarios such as reverse engineering. We propose CodeARC, the Code Abstraction and Reasoning Challenge, a new evaluation framework where agents interact with a hidden target function by querying it with new inputs, synthesizing candidate functions, and iteratively refining their solutions using a differential testing oracle. This interactive setting encourages agents to perform function calls and self-correction based on feedback. We construct the first large-scale benchmark for general-purpose inductive program synthesis, featuring 1114 functions. Among 18 models evaluated, o3-mini performs best with a success rate of 52.7%, highlighting the difficulty of this task. Fine-tuning LLaMA-3.1-8B-Instruct on curated synthesis traces yields up to a 31% relative performance gain. CodeARC provides a more realistic and challenging testbed for evaluating LLM-based program synthesis and inductive reasoning.
Large Language Models (LLMs) have transformed natural language processing by learning from massive datasets, yet this rapid progress has also drawn legal scrutiny, as the ability to unintentionally generate copyrighted content has already prompted several prominent lawsuits. In this work, we introduce SUV (Selective Unlearning for Verbatim data), a selective unlearning framework designed to prevent LLM from memorizing copyrighted content while preserving its overall utility. In detail, the proposed method constructs a dataset that captures instances of copyrighted infringement cases by the targeted LLM. With the dataset, we unlearn the content from the LLM by means of Direct Preference Optimization (DPO), which replaces the verbatim copyrighted content with plausible and coherent alternatives. Since DPO may hinder the LLM's performance in other unrelated tasks, we integrate gradient projection and Fisher information regularization to mitigate the degradation. We validate our approach using a large-scale dataset of 500 famous books (predominantly copyrighted works) and demonstrate that SUV significantly reduces verbatim memorization with negligible impact on the performance on unrelated tasks. Extensive experiments on both our dataset and public benchmarks confirm the scalability and efficacy of our approach, offering a promising solution for mitigating copyright risks in real-world LLM applications.
In this paper, we propose a novel factored agent architecture designed to overcome the limitations of traditional single-agent systems in agentic AI. Our approach decomposes the agent into two specialized components: (1) a large language model (LLM) that serves as a high level planner and in-context learner, which may use dynamically available information in user prompts, (2) a smaller language model which acts as a memorizer of tool format and output. This decoupling addresses prevalent issues in monolithic designs, including malformed, missing, and hallucinated API fields, as well as suboptimal planning in dynamic environments. Empirical evaluations demonstrate that our factored architecture significantly improves planning accuracy and error resilience, while elucidating the inherent trade-off between in-context learning and static memorization. These findings suggest that a factored approach is a promising pathway for developing more robust and adaptable agentic AI systems.
The model is usually kept integral in the mainstream large language model (LLM) fine-tuning protocols. No works have questioned whether maintaining the integrity of the model is indispensable for performance. In this work, we introduce Mask Fine-Tuning (MFT), a brand-new LLM fine-tuning paradigm to show that properly breaking the integrity of the model can surprisingly lead to improved performance. Specifically, MFT learns a set of binary masks supervised by the typical LLM fine-tuning objective. Extensive experiments show that MFT gains a consistent performance boost across various domains and backbones (e.g., 1.95%/1.88% average gain in coding with LLaMA2-7B/3.1-8B). Detailed procedures are provided to study the proposed MFT from different hyperparameter perspectives for better insight. In particular, MFT naturally updates the current LLM training protocol by deploying it on a complete well-trained model. This study extends the functionality of mask learning from its conventional network pruning context for model compression to a more general scope.
Key-Value cache (\texttt{KV} \texttt{cache}) compression has emerged as a promising technique to optimize Large Language Model (LLM) serving. It primarily decreases the memory consumption of \texttt{KV} \texttt{cache} to reduce the computation cost. Despite the development of many compression algorithms, their applications in production environments are still not prevalent. In this paper, we revisit mainstream \texttt{KV} \texttt{cache} compression solutions from a practical perspective. Our contributions are three-fold. First, we comprehensively review existing algorithmic designs and benchmark studies for \texttt{KV} \texttt{cache} compression and identify missing pieces in their performance measurement, which could hinder their adoption in practice. Second, we empirically evaluate representative \texttt{KV} \texttt{cache} compression methods to uncover two key issues that affect the computational efficiency: (1) while compressing \texttt{KV} \texttt{cache} can reduce memory consumption, current implementations (e.g., FlashAttention, PagedAttention) do not optimize for production-level LLM serving, resulting in suboptimal throughput performance; (2) compressing \texttt{KV} \texttt{cache} may lead to longer outputs, resulting in increased end-to-end latency. We further investigate the accuracy performance of individual samples rather than the overall performance, revealing the intrinsic limitations in \texttt{KV} \texttt{cache} compression when handling specific LLM tasks. Third, we provide tools to shed light on future \texttt{KV} \texttt{cache} compression studies and facilitate their practical deployment in production. They are open-sourced in \href{https://github.com/LLMkvsys/rethink-kv-compression}{https://github.com/LLMkvsys/rethink-kv-compression}.
Multimodal large language models (MLLMs), such as GPT-4o, are garnering significant attention. During the exploration of MLLM training, we identified Modality Composition Incoherence, a phenomenon that the proportion of a certain modality varies dramatically across different examples. It exacerbates the challenges of addressing mini-batch imbalances, which lead to uneven GPU utilization between Data Parallel (DP) instances and severely degrades the efficiency and scalability of MLLM training, ultimately affecting training speed and hindering further research on MLLMs. To address these challenges, we introduce OrchMLLM, a comprehensive framework designed to mitigate the inefficiencies in MLLM training caused by Modality Composition Incoherence. First, we propose Batch Post-Balancing Dispatcher, a technique that efficiently eliminates mini-batch imbalances in sequential data. Additionally, we integrate MLLM Global Orchestrator into the training framework to orchestrate multimodal data and tackle the issues arising from Modality Composition Incoherence. We evaluate OrchMLLM across various MLLM sizes, demonstrating its efficiency and scalability. Experimental results reveal that OrchMLLM achieves a Model FLOPs Utilization (MFU) of $41.6\%$ when training an 84B MLLM with three modalities on $2560$ H100 GPUs, outperforming Megatron-LM by up to $3.1\times$ in throughput.
One of the key tasks in machine learning for tabular data is feature engineering. Although it is vital for improving the performance of models, it demands considerable human expertise and deep domain knowledge, making it labor-intensive endeavor. To address this issue, we propose a novel framework, \textbf{FeRG-LLM} (\textbf{Fe}ature engineering by \textbf{R}eason \textbf{G}eneration \textbf{L}arge \textbf{L}anguage \textbf{M}odels), a large language model designed to automatically perform feature engineering at an 8-billion-parameter scale. We have constructed two-stage conversational dialogues that enable language models to analyze machine learning tasks and discovering new features, exhibiting their Chain-of-Thought (CoT) capabilities. We use these dialogues to fine-tune Llama 3.1 8B model and integrate Direct Preference Optimization (DPO) to receive feedback improving quality of new features and the model's performance. Our experiments show that FeRG-LLM performs comparably to or better than Llama 3.1 70B on most datasets, while using fewer resources and achieving reduced inference time. It outperforms other studies in classification tasks and performs well in regression tasks. Moreover, since it does not rely on cloud-hosted LLMs like GPT-4 with extra API costs when generating features, it can be deployed locally, addressing security concerns.
Unsupervised representation learning has been widely explored across various modalities, including neural architectures, where it plays a key role in downstream applications like Neural Architecture Search (NAS). These methods typically learn an unsupervised representation space before generating/ sampling architectures for the downstream search. A common approach involves the use of Variational Autoencoders (VAEs) to map discrete architectures onto a continuous representation space, however, sampling from these spaces often leads to a high percentage of invalid or duplicate neural architectures. This could be due to the unnatural mapping of inherently discrete architectural space onto a continuous space, which emphasizes the need for a robust discrete representation of these architectures. To address this, we introduce a Vector Quantized Variational Autoencoder (VQ-VAE) to learn a discrete latent space more naturally aligned with the discrete neural architectures. In contrast to VAEs, VQ-VAEs (i) map each architecture into a discrete code sequence and (ii) allow the prior to be learned by any generative model rather than assuming a normal distribution. We then represent these architecture latent codes as numerical sequences and train a text-to-text model leveraging a Large Language Model to learn and generate sequences representing architectures. We experiment our method with Inception/ ResNet-like cell-based search spaces, namely NAS-Bench-101 and NAS-Bench-201. Compared to VAE-based methods, our approach improves the generation of valid and unique architectures by over 80% on NASBench-101 and over 8% on NASBench-201. Finally, we demonstrate the applicability of our method in NAS employing a sequence-modeling-based NAS algorithm.
Phishing attacks remain a critical cybersecurity threat. Attackers constantly refine their methods, making phishing emails harder to detect. Traditional detection methods, including rule-based systems and supervised machine learning models, either rely on predefined patterns like blacklists, which can be bypassed with slight modifications, or require large datasets for training and still can generate false positives and false negatives. In this work, we propose a multi-agent large language model (LLM) prompting technique that simulates debates among agents to detect whether the content presented on an email is phishing. Our approach uses two LLM agents to present arguments for or against the classification task, with a judge agent adjudicating the final verdict based on the quality of reasoning provided. This debate mechanism enables the models to critically analyze contextual cue and deceptive patterns in text, which leads to improved classification accuracy. The proposed framework is evaluated on multiple phishing email datasets and demonstrate that mixed-agent configurations consistently outperform homogeneous configurations. Results also show that the debate structure itself is sufficient to yield accurate decisions without extra prompting strategies.
When faced with complex and uncertain medical conditions (e.g., cancer, mental health conditions, recovery from substance dependency), millions of patients seek online peer support. In this study, we leverage content analysis of online discourse and ethnographic studies with clinicians and patient representatives to characterize how treatment plans for complex conditions are "socially constructed." Specifically, we ground online conversation on medication-assisted recovery treatment to medication guidelines and subsequently surface when and why people deviate from the clinical guidelines. We characterize the implications and effectiveness of socially constructed treatment plans through in-depth interviews with clinical experts. Finally, given the enthusiasm around AI-powered solutions for patient communication, we investigate whether and how socially constructed treatment-related knowledge is reflected in a state-of-the-art large language model (LLM). Leveraging a novel mixed-method approach, this study highlights critical research directions for patient-centered communication in online health communities.
This paper presents RocketPPA, a novel ultra-fast power, performance (delay), and area (PPA) estimator operating directly at the code-level abstraction using HDL code as input. The key technical innovation is its LLM-based regression model, which uniquely integrates a large language model (LLM) with a mixture-of-experts (MoE) architecture composed of multilayer perceptrons (MLPs). The LLM interprets the input HDL code and then utilizes its final hidden-layer representations to predict PPA metrics. Low-rank adaptation (LoRA) is used for parameter-efficient fine-tuning to enable efficient LLM training. Furthermore, the work includes the development of an LLM-based HDL code repair framework to generate a large and synthesizable training dataset. Experimental results on the VerilogEval benchmark demonstrate that RocketPPA achieves significant improvements in the accuracy of PPA estimation compared to previous state-of-the-art methods like Llama3-MetRex-8B. Specifically, at a 10% relative error threshold, RocketPPA enhances the pass rate for area prediction by 13.6%, delay by 9.4%, and power by 14.7%. At a 20% threshold, the improvements are 9.6% for area, 10.8% for delay, and 18.5% for power. Moreover, RocketPPA achieves a speedup of over 20x compared to MetRex and 30x over MasterRTL in processing the test set. The impact of RocketPPA is the potential to substantially accelerate the hardware design process by providing accurate PPA estimations early in the design cycle, thus avoiding the overhead of manual feature engineering and time-consuming synthesis flows.
Hallucinations are often inevitable in downstream tasks using large language models (LLMs). To tackle the substantial challenge of addressing hallucinations for LLM-based ontology matching (OM) systems, we introduce a new benchmark dataset OAEI-LLM-T. The dataset evolves from seven TBox datasets in the Ontology Alignment Evaluation Initiative (OAEI), capturing hallucinations of ten different LLMs performing OM tasks. These OM-specific hallucinations are organised into two primary categories and six sub-categories. We showcase the usefulness of the dataset in constructing an LLM leaderboard for OM tasks and for fine-tuning LLMs used in OM tasks.
Currently, high-quality, synchronized audio is synthesized from video and optional text inputs using various multi-modal joint learning frameworks. However, the precise alignment between the visual and generated audio domains remains far from satisfactory. One key factor is the lack of sufficient temporal and semantic alignment annotations in open-source video-audio and text-audio benchmarks. Therefore, we propose a framework for audio generation from videos, leveraging the internal chain-of-thought (CoT) of a multi-modal large language model (MLLM) to enable step-by-step reasoning without requiring additional annotations. Additionally, a corresponding multi-modal reasoning dataset is constructed to facilitate the learning of initial reasoning in audio generation. In the experiments, we demonstrate the effectiveness of the proposed framework in reducing misalignment (voice-over) in generated audio and achieving competitive performance compared to various state-of-the-art models. The evaluation results show that the proposed method outperforms state-of-the-art approaches across multiple metrics. Specifically, the F DP aSST indicator is reduced by up to 10.07%, the F DP AN N s indicator by up to 11.62%, and the F DV GG indicator by up to 38.61%. Furthermore, the IS indicator improves by up to 4.95%, the IB-score indicator increases by up to 6.39%, and the DeSync indicator is reduced by up to 0.89%.
Large language models (LLMs) hold great promise for specialized scientific domains such as materials science, yet adapting them efficiently and accurately to domain-specific knowledge remains challenging due to limited data and high knowledge density. We propose a two-stage framework that combines structured model compression with a scientific fine-tuning regimen to address this challenge. In the compression stage, we decompose the LLM's weight matrices into local low-rank "rank blocks" and arrange these blocks in a Penrose-like non-periodic tiling pattern. Each block is then compacted via spectral transformations (e.g., discrete cosine or Fourier transforms), and a Kullback-Leibler (KL) divergence-based alignment loss preserves the distributional similarity between the compressed model's representations and those of the original full model. In the adaptation stage, the compressed model is further tuned using a human-like scientific reading protocol: it processes technical materials science documents section by section, engaging in a structured question-and-answer routine for each section. This section-wise Q&A fine-tuning strategy extracts explicit reasoning traces and gradually injects domain knowledge, while minimizing catastrophic forgetting of the model's general language capabilities. By balancing efficient compression with targeted adaptation, our two-stage approach enables precise specialization of LLMs to high-value domains under data-scarce conditions. We present this principled yet exploratory pipeline and outline its potential for advancing materials science knowledge integration, laying the groundwork for comprehensive empirical evaluation in future work.
Effective mental health support is crucial for alleviating psychological distress. While large language model (LLM)-based assistants have shown promise in mental health interventions, existing research often defines "effective" support primarily in terms of empathetic acknowledgments, overlooking other essential dimensions such as informational guidance, community validation, and tangible coping strategies. To address this limitation and better understand what constitutes effective support, we introduce RedditESS, a novel real-world dataset derived from Reddit posts, including supportive comments and original posters' follow-up responses. Grounded in established social science theories, we develop an ensemble labeling mechanism to annotate supportive comments as effective or not and perform qualitative assessments to ensure the reliability of the annotations. Additionally, we demonstrate the practical utility of RedditESS by using it to guide LLM alignment toward generating more context-sensitive and genuinely helpful supportive responses. By broadening the understanding of effective support, our study paves the way for advanced AI-driven mental health interventions.
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.
This survey examines evaluation methods for large language model (LLM)-based agents in multi-turn conversational settings. Using a PRISMA-inspired framework, we systematically reviewed nearly 250 scholarly sources, capturing the state of the art from various venues of publication, and establishing a solid foundation for our analysis. Our study offers a structured approach by developing two interrelated taxonomy systems: one that defines \emph{what to evaluate} and another that explains \emph{how to evaluate}. The first taxonomy identifies key components of LLM-based agents for multi-turn conversations and their evaluation dimensions, including task completion, response quality, user experience, memory and context retention, as well as planning and tool integration. These components ensure that the performance of conversational agents is assessed in a holistic and meaningful manner. The second taxonomy system focuses on the evaluation methodologies. It categorizes approaches into annotation-based evaluations, automated metrics, hybrid strategies that combine human assessments with quantitative measures, and self-judging methods utilizing LLMs. This framework not only captures traditional metrics derived from language understanding, such as BLEU and ROUGE scores, but also incorporates advanced techniques that reflect the dynamic, interactive nature of multi-turn dialogues.