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MLR-Bench: Evaluating AIAgents on Open-Ended Machine Learning Research Hui Chen Miao Xiong Yujie Lu Wei Han Ailin Deng Yufei He Jiaying Wu Yibo Li

Neural Information Processing Systems

Recent advancements in AI agents have demonstrated their growing potential to drive and support scientific discovery. In this work, we introduce MLR-Bench, a comprehensive benchmark for evaluating AI agents on open-ended machine learning research. MLR-Bench includes three key components: (1) 201 research tasks sourced from NeurIPS, ICLR, and ICML workshops covering diverse ML topics; (2) MLR-Judge, an automated evaluation framework combining LLMbased reviewers with carefully designed review rubrics to assess research quality; and (3) MLR-Agent, a modular agent scaffold capable of completing research tasks through four stages: idea generation, proposal formulation, experimentation, and paper writing. Our framework supports both stepwise assessment across these distinct research stages, and end-to-end evaluation of the final research paper. We then use MLR-Bench to evaluate six frontier LLMs and an advanced coding agent, finding that while LLMs are effective at generating coherent ideas and well-structured papers, current coding agents frequently (e.g., in 80% of the cases) produce fabricated or invalidated experimental results--posing a major barrier to scientific reliability.


PROFIX: Improving Profile-Guided Optimization in Compilers with Graph Neural Networks

Neural Information Processing Systems

Profile-guided optimization (PGO) advances the frontiers of compiler optimization by leveraging dynamic runtime information to generate highly optimized binaries. Traditional instrumentation-based profiling collects accurate profile data but often suffers from heavy runtime overhead. In contrast, sampling-based profiling is more efficient and scalable when collecting profile data while avoiding intrusive source code modifications. However, accurately collecting execution profiles via sampling remains challenging, especially when applied to fully optimized binaries. Such inaccurate profile data can restrict the benefits of PGO. This paper presents PROFIX, a machine learning-guided approach based on hybrid GNN architecture that addresses the problem of profile inference, aiming to correct inaccuracies in the profiles collected by sampling. Experiments on the SPEC 2017 benchmarks demonstrate that PROFIX achieves up to a 9.15% performance improvement compared to the state-of-the-art traditional algorithm and an average 6.26% improvement over the baseline machine learning models.


ab6eba9a853087993addff937c8cec87-Paper-Conference.pdf

Neural Information Processing Systems

Spatiotemporal trajectory data is crucial for various traffic-related applications. However, issues such as device malfunctions and network instability often result in sparse trajectories that lose detailed movement information compared to their dense counterparts. Recovering missing points in sparse trajectories is thus essential. Despite recent progress, three challenges remain. First, the lack of large-scale dense trajectory datasets hinders the training of a trajectory recovery model. Second, the varying spatiotemporal correlations in sparse trajectories make it hard to generalize across different sampling intervals.


The Atlas of In-Context Learning: How Attention Heads Shape In-Context Retrieval Augmentation

Neural Information Processing Systems

Large language models are able to exploit in-context learning to access external knowledge beyond their training data through retrieval-augmentation. While promising, its inner workings remain unclear. In this work, we shed light on the mechanism of in-context retrieval augmentation for question answering by viewing a prompt as a composition of informational components. We propose an attributionbased method to identify specialized attention heads, revealing in-context heads that comprehend instructions and retrieve relevant contextual information, and parametric heads that store entities' relational knowledge. To better understand their roles, we extract function vectors and modify their attention weights to show how they can influence the answer generation process. Finally, we leverage the gained insights to trace the sources of knowledge used during inference, paving the way towards more safe and transparent language models.


LLMMeeting Decision Trees on Tabular Data

Neural Information Processing Systems

Tabular data have been playing a vital role in diverse real-world fields, including healthcare, finance, etc. With the recent success of Large Language Models (LLMs), early explorations of extending LLMs to the domain of tabular data have been developed. Most of these LLM-based methods typically first serialize tabular data into natural language descriptions, and then tune LLMs or directly infer on these serialized data. However, these methods suffer from two key inherent issues: (i) data perspective: existing data serialization methods lack universal applicability for structured tabular data, and may pose privacy risks through direct textual exposure, and (ii) model perspective: LLM fine-tuning methods struggle with tabular data, and in-context learning scalability is bottle-necked by input length constraints (suitable for few-shot learning). This work explores a novel direction of integrating LLMs into tabular data through logical decision tree rules as intermediaries, proposing a decision tree enhancer with LLM-derived rule for tabular prediction, DeLTa. The proposed DeLTa avoids tabular data serialization, and can be applied to full data learning setting without LLM fine-tuning. Specifically, we leverage the reasoning ability of LLMs to redesign an improved rule given a set of decision tree rules. Furthermore, we provide a calibration method for original decision trees via new generated rule by LLM, which approximates the error correction vector to steer the original decision tree predictions in the direction of "errors" reducing. Finally, extensive experiments on diverse tabular benchmarks show that our method achieves state-of-the-art performance.



Improving Task-Specific Multimodal Sentiment Analysis with General MLLMs via Prompting

Neural Information Processing Systems

Multimodal Sentiment Analysis (MSA) aims to predict sentiment from diverse data types, such as video, audio, and language. Recent progress in Multimodal Large Language Models (MLLMs) have demonstrated impressive performance across various tasks. However, in MSA, the increase in computational costs does not always correspond to a significant improvement in performance, raising concerns about the cost-effectiveness of applying MLLMs to MSA. This paper introduces the MLLMGuided Multimodal Sentiment Learning Framework (MMSLF). It improves the performance of task-specific MSA models by leveraging the generalized knowledge of MLLMs through a teacher-student framework, rather than directly using MLLMs for sentiment prediction. First, the proposed teacher built upon a powerful MLLM (e.g., GPT-4o-mini), guides the student model to align multimodal representations through MLLM-generated context-aware prompts. Then, knowledge distillation enables the student to mimic the teacher's predictions, thus allowing it to predict sentiment independently without relying on the context-aware prompts. Extensive experiments on the SIMS, MOSI, and MOSEI datasets demonstrate that our framework enables task-specific models to achieve state-of-the-art performance across most metrics. This also provides new insights into the application of general MLLMs for improving MSA.1


SuperCLIP: CLIP with Simple Classification Supervision

Neural Information Processing Systems

Contrastive Language-Image Pretraining (CLIP) achieves strong generalization in vision-language tasks by aligning images and texts in a shared embedding space. However, recent findings show that CLIP-like models still underutilize fine-grained semantic signals in text, and this issue becomes even more pronounced when dealing with long and detailed captions. This stems from CLIP's training objective, which optimizes only global image-text similarity and overlooks tokenlevel supervision--limiting its ability to achieve fine-grained visual-text alignment. To address this, we propose SuperCLIP, a simple yet effective framework that augments contrastive learning with classification-based supervision. By adding only a lightweight linear layer to the vision encoder, SuperCLIP leverages tokenlevel cues to enhance visual-textual alignment -- with just a 0.077% increase in total FLOPs, and no need for additional annotated data. Experiments show that SuperCLIP consistently improves zero-shot classification, image-text retrieval, and purely visual tasks. These gains hold regardless of whether the model is trained on original web data or rich re-captioned data, demonstrating SuperCLIP's ability to recover textual supervision in both cases. Furthermore, SuperCLIP alleviates CLIP's small-batch performance drop through classification-based supervision that avoids reliance on large batch sizes.


Antidistillation Sampling

Neural Information Processing Systems

Frontier models that generate extended reasoning traces inadvertently produce token sequences that can facilitate model distillation. Recognizing this vulnerability, model owners may seek sampling strategies that limit the effectiveness of distillation without compromising model performance. Antidistillation sampling provides exactly this capability.