The alignment between humans and machines is a critical challenge in artificial intelligence today. Reinforcement learning, which aims to maximize a reward function, is particularly vulnerable to the risks associated with poorly designed reward functions. Recent advancements has shown that Large Language Models (LLMs) for reward generation can outperform human performance in this context. We introduce VIRAL, a pipeline for generating and refining reward functions through the use of multi-modal LLMs. VIRAL autonomously creates and interactively improves reward functions based on a given environment and a goal prompt or annotated image. The refinement process can incorporate human feedback or be guided by a description generated by a video LLM, which explains the agent's policy in video form. We evaluated VIRAL in five Gymnasium environments, demonstrating that it accelerates the learning of new behaviors while ensuring improved alignment with user intent. The source-code and demo video are available at: https://github.com/VIRAL-UCBL1/VIRAL and https://youtu.be/Hqo82CxVT38.
Current Multimodal Large Language Models (MLLMs) excel in general visual reasoning but remain underexplored in Abstract Visual Reasoning (AVR), which demands higher-order reasoning to identify abstract rules beyond simple perception. Existing AVR benchmarks focus on single-step reasoning, emphasizing the end result but neglecting the multi-stage nature of reasoning process. Past studies found MLLMs struggle with these benchmarks, but it doesn't explain how they fail. To address this gap, we introduce MultiStAR, a Multi-Stage AVR benchmark, based on RAVEN, designed to assess reasoning across varying levels of complexity. Additionally, existing metrics like accuracy only focus on the final outcomes while do not account for the correctness of intermediate steps. Therefore, we propose a novel metric, MSEval, which considers the correctness of intermediate steps in addition to the final outcomes. We conduct comprehensive experiments on MultiStAR using 17 representative close-source and open-source MLLMs. The results reveal that while existing MLLMs perform adequately on basic perception tasks, they continue to face challenges in more complex rule detection stages.
Faithfulness hallucinations are claims generated by a Large Language Model (LLM) not supported by contexts provided to the LLM. Lacking assessment standards, existing benchmarks focus on "factual statements" that rephrase source materials while overlooking "cognitive statements" that involve making inferences from the given context. Consequently, evaluating and detecting the hallucination of cognitive statements remains challenging. Inspired by how evidence is assessed in the legal domain, we design a rigorous framework to assess different levels of faithfulness of cognitive statements and introduce the CogniBench dataset where we reveal insightful statistics. To keep pace with rapidly evolving LLMs, we further develop an automatic annotation pipeline that scales easily across different models. This results in a large-scale CogniBench-L dataset, which facilitates training accurate detectors for both factual and cognitive hallucinations. We release our model and datasets at: https://github.com/FUTUREEEEEE/CogniBench
Efficient experiment reproduction is critical to accelerating progress in artificial intelligence. However, the inherent complexity of method design and training procedures presents substantial challenges for automation. Notably, reproducing experiments often requires implicit domain-specific knowledge not explicitly documented in the original papers. To address this, we introduce the paper lineage algorithm, which identifies and extracts implicit knowledge from the relevant references cited by the target paper. Building on this idea, we propose AutoReproduce, a multi-agent framework capable of automatically reproducing experiments described in research papers in an end-to-end manner. AutoReproduce enhances code executability by generating unit tests alongside the reproduction process. To evaluate the reproduction capability, we construct ReproduceBench, a benchmark annotated with verified implementations, and introduce novel evaluation metrics to assess both the reproduction and execution fidelity. Experimental results demonstrate that AutoReproduce outperforms the existing strong agent baselines on all five evaluation metrics by a peak margin of over $70\%$. In particular, compared to the official implementations, AutoReproduce achieves an average performance gap of $22.1\%$ on $89.74\%$ of the executable experiment runs. The code will be available at https://github.com/AI9Stars/AutoReproduce.
De novo peptide sequencing is a critical task in proteomics. However, the performance of current deep learning-based methods is limited by the inherent complexity of mass spectrometry data and the heterogeneous distribution of noise signals, leading to data-specific biases. We present RankNovo, the first deep reranking framework that enhances de novo peptide sequencing by leveraging the complementary strengths of multiple sequencing models. RankNovo employs a list-wise reranking approach, modeling candidate peptides as multiple sequence alignments and utilizing axial attention to extract informative features across candidates. Additionally, we introduce two new metrics, PMD (Peptide Mass Deviation) and RMD (residual Mass Deviation), which offer delicate supervision by quantifying mass differences between peptides at both the sequence and residue levels. Extensive experiments demonstrate that RankNovo not only surpasses its base models used to generate training candidates for reranking pre-training, but also sets a new state-of-the-art benchmark. Moreover, RankNovo exhibits strong zero-shot generalization to unseen models whose generations were not exposed during training, highlighting its robustness and potential as a universal reranking framework for peptide sequencing. Our work presents a novel reranking strategy that fundamentally challenges existing single-model paradigms and advances the frontier of accurate de novo sequencing. Our source code is provided on GitHub.
The evaluation of machine-generated image captions is a complex and evolving challenge. With the advent of Multimodal Large Language Models (MLLMs), image captioning has become a core task, increasing the need for robust and reliable evaluation metrics. This survey provides a comprehensive overview of advancements in image captioning evaluation, analyzing the evolution, strengths, and limitations of existing metrics. We assess these metrics across multiple dimensions, including correlation with human judgment, ranking accuracy, and sensitivity to hallucinations. Additionally, we explore the challenges posed by the longer and more detailed captions generated by MLLMs and examine the adaptability of current metrics to these stylistic variations. Our analysis highlights some limitations of standard evaluation approaches and suggests promising directions for future research in image captioning assessment.
Minority samples are underrepresented instances located in low-density regions of a data manifold, and are valuable in many generative AI applications, such as data augmentation, creative content generation, etc. Unfortunately, existing diffusion-based minority generators often rely on computationally expensive guidance dedicated for minority generation. To address this, here we present a simple yet powerful guidance-free approach called Boost-and-Skip for generating minority samples using diffusion models. The key advantage of our framework requires only two minimal changes to standard generative processes: (i) variance-boosted initialization and (ii) timestep skipping. We highlight that these seemingly-trivial modifications are supported by solid theoretical and empirical evidence, thereby effectively promoting emergence of underrepresented minority features. Our comprehensive experiments demonstrate that Boost-and-Skip greatly enhances the capability of generating minority samples, even rivaling guidance-based state-of-the-art approaches while requiring significantly fewer computations. Code is available at https://github.com/soobin-um/BnS.
CAPTCHAs have been a critical bottleneck for deploying web agents in real-world applications, often blocking them from completing end-to-end automation tasks. While modern multimodal LLM agents have demonstrated impressive performance in static perception tasks, their ability to handle interactive, multi-step reasoning challenges like CAPTCHAs is largely untested. To address this gap, we introduce Open CaptchaWorld, the first web-based benchmark and platform specifically designed to evaluate the visual reasoning and interaction capabilities of MLLM-powered agents through diverse and dynamic CAPTCHA puzzles. Our benchmark spans 20 modern CAPTCHA types, totaling 225 CAPTCHAs, annotated with a new metric we propose: CAPTCHA Reasoning Depth, which quantifies the number of cognitive and motor steps required to solve each puzzle. Experimental results show that humans consistently achieve near-perfect scores, state-of-the-art MLLM agents struggle significantly, with success rates at most 40.0% by Browser-Use Openai-o3, far below human-level performance, 93.3%. This highlights Open CaptchaWorld as a vital benchmark for diagnosing the limits of current multimodal agents and guiding the development of more robust multimodal reasoning systems. Code and Data are available at this https URL.
Automating AI research holds immense potential for accelerating scientific progress, yet current AI agents struggle with the complexities of rigorous, end-to-end experimentation. We introduce EXP-Bench, a novel benchmark designed to systematically evaluate AI agents on complete research experiments sourced from influential AI publications. Given a research question and incomplete starter code, EXP-Bench challenges AI agents to formulate hypotheses, design and implement experimental procedures, execute them, and analyze results. To enable the creation of such intricate and authentic tasks with high-fidelity, we design a semi-autonomous pipeline to extract and structure crucial experimental details from these research papers and their associated open-source code. With the pipeline, EXP-Bench curated 461 AI research tasks from 51 top-tier AI research papers. Evaluations of leading LLM-based agents, such as OpenHands and IterativeAgent on EXP-Bench demonstrate partial capabilities: while scores on individual experimental aspects such as design or implementation correctness occasionally reach 20-35%, the success rate for complete, executable experiments was a mere 0.5%. By identifying these bottlenecks and providing realistic step-by-step experiment procedures, EXP-Bench serves as a vital tool for future AI agents to improve their ability to conduct AI research experiments. EXP-Bench is open-sourced at https://github.com/Just-Curieous/Curie/tree/main/benchmark/exp_bench.
Although multi-agent systems based on large language models show strong capabilities on multiple tasks, they are still limited by high computational overhead, information loss, and robustness. Inspired by ResNet's residual learning, we propose Residual Mixture-of-Agents (RMoA), integrating residual connections to optimize efficiency and reliability. To maximize information utilization from model responses while minimizing computational costs, we innovatively design an embedding-based diversity selection mechanism that greedily selects responses via vector similarity. Furthermore, to mitigate iterative information degradation, we introduce a Residual Extraction Agent to preserve cross-layer incremental information by capturing inter-layer response differences, coupled with a Residual Aggregation Agent for hierarchical information integration. Additionally, we propose an adaptive termination mechanism that dynamically halts processing based on residual convergence, further improving inference efficiency. RMoA achieves state-of-the-art performance on the benchmarks of across alignment, mathematical reasoning, code generation, and multitasking understanding, while significantly reducing computational overhead. Code is available at https://github.com/mindhunter01/RMoA.
Recent advancements in Large Language Models (LLMs) have demonstrated their potential in planning and reasoning tasks, offering a flexible alternative to classical pathfinding algorithms. However, most existing studies focus on LLMs' independent reasoning capabilities and overlook the potential synergy between LLMs and traditional algorithms. To fill this gap, we propose a comprehensive evaluation benchmark GridRoute to assess how LLMs can take advantage of traditional algorithms. We also propose a novel hybrid prompting technique called Algorithm of Thought (AoT), which introduces traditional algorithms' guidance into prompting. Our benchmark evaluates six LLMs ranging from 7B to 72B parameters across various map sizes, assessing their performance in correctness, optimality, and efficiency in grid environments with varying sizes. Our results show that AoT significantly boosts performance across all model sizes, particularly in larger or more complex environments, suggesting a promising approach to addressing path planning challenges. Our code is open-sourced at https://github.com/LinChance/GridRoute.
Many advanced Large Language Model (LLM) applications require long-context processing, but the self-attention module becomes a bottleneck during the prefilling stage of inference due to its quadratic time complexity with respect to sequence length. Existing sparse attention methods accelerate attention computation by skipping less significant regions of the attention map. However, these approaches typically perform coarse-grained inspection of the attention map, rendering considerable loss in model accuracy. In this paper, we propose SALE, a fine-grained sparse attention method that accelerates the long-context prefilling stage of LLM with negligible loss in model accuracy. SALE achieves fast and accurate fine-grained attention weight estimation through 4-bit quantized query-key products, followed by block-sparse attention to accelerate prefilling computations. For importance evaluation for query-key pairs, we adopt our Relative Attention Score metric, which offers significantly higher efficiency within our framework. We implement a custom CUDA kernel optimized for our approach for hardware efficiency, reducing the additional overhead to approximately 11% of the full attention latency. Notably, SALE requires no parameter training and can be seamlessly integrated into existing systems with trivial code modifications. Experiments on long-context benchmarks demonstrate that our method outperforms existing approaches in accuracy-efficiency trade-offs, achieving at least 3.36x speedups on Llama-3.1-8B for sequences longer than 64K while maintaining model quality.
In the era of foundation models, Out-of- Distribution (OOD) problems, i.e., the data discrepancy between the training environments and testing environments, hinder AI generalization. Further, relational data like graphs disobeying the Independent and Identically Distributed (IID) condition makes the problem more challenging, especially much harder when it is associated with time. Motivated by this, to realize the robust invariant learning over temporal graphs, we want to investigate what components in temporal graphs are most invariant and representative with respect to labels. With the Information Bottleneck (IB) method, we propose an error-bounded Invariant Link Selector that can distinguish invariant components and variant components during the training process to make the deep learning model generalizable for different testing scenarios. Besides deriving a series of rigorous generalizable optimization functions, we also equip the training with task-specific loss functions, e.g., temporal link prediction, to make pretrained models solve real-world application tasks like citation recommendation and merchandise recommendation, as demonstrated in our experiments with state-of-the-art (SOTA) methods. Our code is available at https://github.com/kthrn22/OOD-Linker.
Reasoning models have demonstrated impressive performance in self-reflection and chain-of-thought reasoning. However, they often produce excessively long outputs, leading to prohibitively large key-value (KV) caches during inference. While chain-of-thought inference significantly improves performance on complex reasoning tasks, it can also lead to reasoning failures when deployed with existing KV cache compression approaches. To address this, we propose Redundancy-aware KV Cache Compression for Reasoning models (R-KV), a novel method specifically targeting redundant tokens in reasoning models. Our method preserves nearly 100% of the full KV cache performance using only 10% of the KV cache, substantially outperforming existing KV cache baselines, which reach only 60% of the performance. Remarkably, R-KV even achieves 105% of full KV cache performance with 16% of the KV cache. This KV-cache reduction also leads to a 90% memory saving and a 6.6X throughput over standard chain-of-thought reasoning inference. Experimental results show that R-KV consistently outperforms existing KV cache compression baselines across two mathematical reasoning datasets.
Large language models (LLMs) are increasingly deployed for real-world tasks that fundamentally involve data manipulation. A core requirement across these tasks is the ability to perform structural reasoning--that is, to understand and reason about data relationships. For example, customer requests require a temporal ordering, which can be represented by data structures such as queues. However, existing benchmarks primarily focus on high-level, application-driven evaluations without isolating this fundamental capability. To address this gap, we introduce DSR-Bench, a novel benchmark evaluating LLMs' structural reasoning capabilities through data structures, which provide interpretable representations of data relationships. DSR-Bench includes 20 data structures, 35 operations, and 4,140 problem instances, organized hierarchically for fine-grained analysis of reasoning limitations. Our evaluation pipeline is fully automated and deterministic, eliminating subjective human or model-based judgments. Its synthetic nature also ensures scalability and minimizes data contamination risks. We benchmark nine state-of-the-art LLMs. Our analysis shows that instruction-tuned models struggle with basic multi-attribute and multi-hop reasoning. Furthermore, while reasoning-oriented models perform better, they remain fragile on complex and hybrid structures, with the best model achieving an average score of only 47% on the challenge subset. Crucially, models often perform poorly on multi-dimensional data and natural language task descriptions, highlighting a critical gap for real-world deployment.
Large language models (LLMs) have achieved remarkable success across various tasks but face deployment challenges due to their massive computational demands. While post-training pruning methods like SparseGPT and Wanda can effectively reduce the model size, but struggle to maintain model performance at high sparsity levels, limiting their utility for downstream tasks. Existing fine-tuning methods, such as full fine-tuning and LoRA, fail to preserve sparsity as they require updating the whole dense metrics, not well-suited for sparse LLMs. In this paper, we propose Sparsity Evolution Fine-Tuning (SEFT), a novel method designed specifically for sparse LLMs. SEFT dynamically evolves the sparse topology of pruned models during fine-tuning, while preserving the overall sparsity throughout the process. The strengths of SEFT lie in its ability to perform task-specific adaptation through a weight drop-and-grow strategy, enabling the pruned model to self-adapt its sparse connectivity pattern based on the target dataset. Furthermore, a sensitivity-driven pruning criterion is employed to ensure that the desired sparsity level is consistently maintained throughout fine-tuning. Our experiments on various LLMs, including LLaMA families, DeepSeek, and Mistral, across a diverse set of benchmarks demonstrate that SEFT achieves stronger performance while offering superior memory and time efficiency compared to existing baselines. Our code is publicly available at: https://github.com/QiaoXiao7282/SEFT.
Knowledge graph completion aims to address the gaps of knowledge bases by adding new triples that represent facts. The complexity of this task depends on how many parts of a triple are already known. Instance completion involves predicting the relation-tail pair when only the head is given (h, ?, ?). Notably, modern knowledge bases often contain entity descriptions and types, which can provide valuable context for inferring missing facts. By leveraging these textual descriptions and the ability of large language models to extract facts from them and recognize patterns within the knowledge graph schema, we propose an LLM-powered, end-to-end instance completion approach. Specifically, we introduce GenIC: a two-step Generative Instance Completion framework. The first step focuses on property prediction, treated as a multi-label classification task. The second step is link prediction, framed as a generative sequence-to-sequence task. Experimental results on three datasets show that our method outperforms existing baselines. Our code is available at https://github.com/amal-gader/genic.
The recent rapid adoption of large language models (LLMs) highlights the critical need for benchmarking their fairness. Conventional fairness metrics, which focus on discrete accuracy-based evaluations (i.e., prediction correctness), fail to capture the implicit impact of model uncertainty (e.g., higher model confidence about one group over another despite similar accuracy). To address this limitation, we propose an uncertainty-aware fairness metric, UCerF, to enable a fine-grained evaluation of model fairness that is more reflective of the internal bias in model decisions compared to conventional fairness measures. Furthermore, observing data size, diversity, and clarity issues in current datasets, we introduce a new gender-occupation fairness evaluation dataset with 31,756 samples for co-reference resolution, offering a more diverse and suitable dataset for evaluating modern LLMs. We establish a benchmark, using our metric and dataset, and apply it to evaluate the behavior of ten open-source LLMs. For example, Mistral-7B exhibits suboptimal fairness due to high confidence in incorrect predictions, a detail overlooked by Equalized Odds but captured by UCerF. Overall, our proposed LLM benchmark, which evaluates fairness with uncertainty awareness, paves the way for developing more transparent and accountable AI systems.
In real-world drug design, molecule optimization requires selectively improving multiple molecular properties up to pharmaceutically relevant levels, while maintaining others that already meet such criteria. However, existing computational approaches and instruction-tuned LLMs fail to capture such nuanced property-specific objectives, limiting their practical applicability. To address this, we introduce C-MuMOInstruct, the first instruction-tuning dataset focused on multi-property optimization with explicit, property-specific objectives. Leveraging C-MuMOInstruct, we develop GeLLMO-Cs, a series of instruction-tuned LLMs that can perform targeted property-specific optimization. Our experiments across 5 in-distribution and 5 out-of-distribution tasks show that GeLLMO-Cs consistently outperform strong baselines, achieving up to 126% higher success rate. Notably, GeLLMO-Cs exhibit impressive 0-shot generalization to novel optimization tasks and unseen instructions. This offers a step toward a foundational LLM to support realistic, diverse optimizations with property-specific objectives. C-MuMOInstruct and code are accessible through https://github.com/ninglab/GeLLMO-C.
The think-aloud method, where participants voice their thoughts as they solve a task, is a valuable source of rich data about human reasoning processes. Yet, it has declined in popularity in contemporary cognitive science, largely because labor-intensive transcription and annotation preclude large sample sizes. Here, we develop methods to automate the transcription and annotation of verbal reports of reasoning using natural language processing tools, allowing for large-scale analysis of think-aloud data. In our study, 640 participants thought aloud while playing the Game of 24, a mathematical reasoning task. We automatically transcribed the recordings and coded the transcripts as search graphs, finding moderate inter-rater reliability with humans. We analyze these graphs and characterize consistency and variation in human reasoning traces. Our work demonstrates the value of think-aloud data at scale and serves as a proof of concept for the automated analysis of verbal reports.