AI research agents are demonstrating great potential to accelerate scientific progress by automating the design, implementation, and training of machine learning models. We focus on methods for improving agents' performance on MLE-bench, a challenging benchmark where agents compete in Kaggle competitions to solve real-world machine learning problems. We formalize AI research agents as search policies that navigate a space of candidate solutions, iteratively modifying them using operators. By designing and systematically varying different operator sets and search policies (Greedy, MCTS, Evolutionary), we show that their interplay is critical for achieving high performance. Our best pairing of search strategy and operator set achieves a state-of-the-art result on MLE-bench lite, increasing the success rate of achieving a Kaggle medal from 39.6 % to 47.7 %. Our investigation underscores the importance of jointly considering the search strategy, operator design, and evaluation methodology in advancing automated machine learning.

We study the problem of learning a neural sampler to generate samples from discrete state spaces where the target probability mass function π e U is known up to a normalizing constant, which is an important task in fields such as statistical physics, machine learning, combinatorial optimization, etc. To better address this challenging task when the state space has a large cardinality and the distribution is multi-modal, we propose Masked Diffusion Neural Sampler (MDNS), a novel framework for training discrete neural samplers by aligning two path measures through a family of learning objectives, theoretically grounded in the stochastic optimal control of the continuous-time Markov chains. We validate the efficiency and scalability of MDNS through extensive experiments on various distributions with distinct statistical properties, where MDNS learns to accurately sample from the target distributions despite the extremely high problem dimensions and outperforms other learning-based baselines by a large margin. A comprehensive study of ablations and extensions is also provided to demonstrate the efficacy and potential of the proposed framework.

Reference-driven image completion, which restores missing regions in a target view using additional images, is particularly challenging when the target view differs significantly from the references. Existing generative methods rely solely on diffusion priors and, without geometric cues such as camera pose or depth, often produce misaligned or implausible content. We propose GeoComplete, a novel framework that incorporates explicit 3D structural guidance to enforce geometric consistency in the completed regions, setting it apart from prior image-only approaches. GeoComplete introduces two key ideas: conditioning the diffusion process on projected point clouds to infuse geometric information, and applying target-aware masking to guide the model toward relevant reference cues. The framework features a dual-branch diffusion architecture.

Reasoning capability is pivotal for Large Language Models (LLMs) to solve complex tasks, yet achieving reliable and scalable reasoning remains challenging. While Chain-of-Thought (CoT) prompting has become a mainstream approach, existing methods often suffer from uncontrolled generation, insufficient quality, and limited diversity in reasoning paths. Recent efforts leverage code to enhance CoT by grounding reasoning in executable steps, but such methods are typically constrained to predefined mathematical problems, hindering scalability and generalizability. In this work, we propose Caco(Code-Assisted Chain-of-ThOught), a novel framework that automates the synthesis of high-quality, verifiable, and diverse instruction-CoT reasoning data through code-driven augmentation.

Large language models (LLMs) frequently generate hallucinations--content that deviates from factual accuracy or provided context--posing challenges for diagnosis due to the complex interplay of underlying causes. This paper introduces a subsequence association framework to systematically trace and understand hallucinations. Our key insight is that hallucinations arise when dominant hallucinatory associations outweigh faithful ones. Through theoretical and empirical analyses, we demonstrate that decoder-only transformers effectively function as subsequence embedding models, with linear layers encoding input-output associations. We propose a tracing algorithm that identifies causal subsequences by analyzing hallucination probabilities across randomized input contexts. Experiments show our method outperforms standard attribution techniques in identifying hallucination causes and aligns with evidence from the model's training corpus. This work provides a unified perspective on hallucinations and a robust framework for their tracing and analysis.

We propose KOALA++, a scalable Kalman-based optimization algorithm that explicitly models structured gradient uncertainty in neural network training. Unlike second-order methods, which rely on expensive second order gradient calculation, our method directly estimates the parameter covariance matrix by recursively updating compact gradient covariance products. This design improves upon the original KOALA framework that assumed diagonal covariance by implicitly capturing richer uncertainty structure without storing the full covariance matrix and avoiding large matrix inversions. Across diverse tasks, including image classification and language modeling, KOALA++ achieves accuracy on par or better than state-of-the-art first-and second-order optimizers while maintaining the efficiency of first-order methods.

Scaling deep reinforcement learning networks is challenging and often results in degraded performance, yet the root causes of this failure mode remain poorly understood. Several recent works have proposed mechanisms to address this, but they are often complex and fail to highlight the causes underlying this difficulty. In this work, we conduct a series of empirical analyses which suggest that the combination of non-stationarity with gradient pathologies, due to suboptimal architectural choices, underlie the challenges of scale. We propose a series of direct interventions that stabilize gradient flow, enabling robust performance across a range of network depths and widths. Our interventions are simple to implement and compatible with well-established algorithms, and result in an effective mechanism that enables strong performance even at large scales.

The attention mechanism is a core component of the Transformer architecture. Various methods have been developed to compute attention scores, including multihead attention (MHA), multi-query attention, group-query attention and so on. We further analyze the MHA and observe that its performance improves as the number of attention heads increases, provided the hidden size per head remains sufficiently large. Therefore, increasing both the head count and hidden size per head with minimal parameter overhead can lead to significant performance gains at a low cost. Motivated by this insight, we introduce Simulated Attention Score (SAS), which maintains a compact model size while simulating a larger number of attention heads and hidden feature dimension per head. This is achieved by projecting a low-dimensional head representation into a higher-dimensional space, effectively increasing attention capacity without increasing parameter count. Beyond the head representations, we further extend the simulation approach to feature dimension of the key and query embeddings, enhancing expressiveness by mimicking the behavior of a larger model while preserving the original model size. To control the parameter cost, we also propose Parameter-Efficient Attention Aggregation (PEAA). Comprehensive experiments on a variety of datasets and tasks demonstrate the effectiveness of the proposed SAS method, achieving significant improvements over different attention variants.

Recent advances in multimodal semantic segmentation show that incorporating auxiliary inputs--such as depth or thermal images--can significantly improve performance over single-modality (RGB-only) approaches. However, most existing solutions rely on parallel backbone networks and complex fusion modules, greatly increasing model size and computational demands. Inspired by prompt tuning in large language models, we introduce MixPrompt: a prompting-based framework that integrates auxiliary modalities into a pretrained RGB segmentation model without modifying its architecture. MixPrompt uses a lightweight prompting module to extract and fuse information from auxiliary inputs into the main RGB backbone. This module is initialized using the early layers of a pretrained RGB feature extractor, ensuring a strong starting point.

Optimization plays a central role in Operations Research (OR) and numerous industrial applications, yet automating the end-to-end process of translating natural language descriptions into executable optimization programs remains a formidable challenge. While recent efforts have applied Large Language Models (LLMs) to this task, existing approaches are hindered by high inference costs, limited robustness across domains, and weak verification mechanisms. In this work, we propose MURKA, a reinforcement learning and knowledge distillationbased framework that enhances LLM-driven optimization modeling via collaborative agent alignment. MURKA orchestrates three specialized agents--Extractor, Solver, and Checker--to achieve accurate problem understanding, robust formulation, and verifiable execution. The Extractor is trained using group relative policy optimization with a composite reward function that incorporates semantic correctness and execution fidelity.