Section B provides details of the datasets, baseline implementation andexperiment setup.

Stochastic gradient Langevin dynamics and its variants approximate the likelihood of an entire dataset, via random (and typically much smaller) subsets, in the setting of Bayesian sampling. Due to the (often substantial) improvement of the computational efficiency, they have been widely used in large-scale machine learning applications. It has been demonstrated that the so-called covariance-controlled adaptive Langevin (CCAdL) thermostat, which incorporates an additional term involving the covariance matrix of the noisy force, outperforms popular alternative methods. A moving average is used in CCAdL to estimate the covariance matrix of the noisy force, in which case the covariance matrix will converge to a constant matrix in long-time limit. Moreover, it appears in our numerical experiments that the use of a moving average could reduce the stability of the numerical integrators, thereby limiting the largest usable stepsize. In this article, we propose a modified CCAdL (i.e., mCCAdL) thermostat that uses the scaling part of the scaling and squaring method together with a truncated Taylor series approximation to the exponential to numerically approximate the exact solution to the subsystem involving the additional term proposed in CCAdL. We also propose a symmetric splitting method for mCCAdL, instead of an Euler-type discretisation used in the original CCAdL thermostat. We demonstrate in our numerical experiments that the newly proposed mCCAdL thermostat achieves a substantial improvement in the numerical stability over the original CCAdL thermostat, while significantly outperforming popular alternative stochastic gradient methods in terms of the numerical accuracy for large-scale machine learning applications.

In-context learning (ICL) enables efficient few-shot learning in large language models (LLMs) without training, but suffers from the quadratic input complexity of transformers, limiting the maximum number of exemplars. While various efficient ICL approaches partition the context into blocks to process (e.g., ensembling, compression, cross-attention), they often ignore the information redundancy or under-representation caused by different partition strategies, leading to suboptimal performance. To tackle this problem, we propose Sub-CP, a block-aware context selection framework that leverages submodular objectives to control block diversity. Sub-CP supports a flexible spectrum of selection strategies, allowing each block to range from globally diverse to locally coherent. This allows fine-grained control over semantic structure while enabling precomputation. Extensive experiments across diverse tasks on multiple datasets show that Sub-CP consistently improves performance across model scales.

Neural Information Processing Systems http://nips.cc/

The rapid advancements in large language models (LLMs) have significantly improved their ability to generate natural language, making texts generated by LLMs increasingly indistinguishable from human-written texts. While recent research has primarily focused on using LLMs to classify text as either human-written or machine-generated texts, our study focuses on characterizing these texts using a set of linguistic features across different linguistic levels such as morphology, syntax, and semantics. We select a dataset of human-written and machine-generated texts spanning 8 domains and produced by 11 different LLMs. We calculate different linguistic features such as dependency length and emotionality, and we use them for characterizing human-written and machine-generated texts along with different sampling strategies, repetition controls, and model release dates. Our statistical analysis reveals that human-written texts tend to exhibit simpler syntactic structures and more diverse semantic content. Furthermore, we calculate the variability of our set of features across models and domains. Both human- and machine-generated texts show stylistic diversity across domains, with human-written texts displaying greater variation in our features. Finally, we apply style embeddings to further test variability among human-written and machine-generated texts. Notably, newer models output text that is similarly variable, pointing to a homogenization of machine-generated texts.

Many contemporary data-driven research efforts in the natural sciences, such as chemistry and materials science, require large-scale, high-performance entity recognition from scientific datasets. Large language models (LLMs) have increasingly been adopted to solve the entity recognition task, with the same trend being observed on all-spectrum NLP tasks. The prevailing entity recognition LLMs rely on fine-tuned technology, yet the fine-tuning process often incurs significant cost. To achieve a best performance-cost trade-off, we propose ALLabel, a three-stage framework designed to select the most informative and representative samples in preparing the demonstrations for LLM modeling. The annotated examples are used to construct a ground-truth retrieval corpus for LLM in-context learning. By sequentially employing three distinct active learning strategies, ALLabel consistently outperforms all baselines under the same annotation budget across three specialized domain datasets. Experimental results also demonstrate that selectively annotating only 5\%-10\% of the dataset with ALLabel can achieve performance comparable to the method annotating the entire dataset. Further analyses and ablation studies verify the effectiveness and generalizability of our proposal.

In recent months, substantial progress has been made in complex reasoning of Large Language Models, particularly through the application of test-time scaling. Notable examples include o1/o3/o4 series and DeepSeek-R1. When responding to a query, these models generate an extended reasoning trajectory, during which the model explores, reflects, backtracks, and self-verifies before arriving at a conclusion. However, fine-tuning models with such reasoning trajectories may not always be optimal. Our findings indicate that not all components within these reasoning trajectories contribute positively to the reasoning process; in fact, some components may affect the overall performance negatively. In this study, we divide a reasoning trajectory into individual subtrajectories and develop a "5+2" framework to: (1) systematically identify suboptimal subtrajectories within the reasoning trajectory based on five human-established criteria; (2) assess the independence of the suboptimal subtrajectories identified in (1) from the subsequent content, ensuring that their elimination does not compromise overall flow and coherence of the reasoning process. Additionally, a sampling algorithm, built upon the "5+2" framework, is employed to select data whose reasoning process is free from suboptimal subtrajectories to the highest degree. Experimental results demonstrate that our method can reduce the number of suboptimal subtrajectories by 25.9\% during the inference. Furthermore, our method achieves an average accuracy of 58.92\% on highly challenging math benchmarks with only two thirds of training data, surpassing the average accuracy of 58.06\% achieved with the entire data, and outperforming open-source datasets, when fine-tuning Qwen2.5-Math-7B. Finally, We validated our method under resource constraints and observed improved performance across various inference token limits.

This appendix contains further details regarding the theory and experiments.

Clustering is a core task in machine learning with wide-ranging applications in data mining and pattern recognition. However, its unsupervised nature makes it inherently challenging. Many existing clustering algorithms suffer from critical limitations: they often require careful parameter tuning, exhibit high computational complexity, lack interpretability, or yield suboptimal accuracy, especially when applied to large-scale datasets. In this paper, we introduce a novel clustering approach based on meta-learning. Our approach eliminates the need for parameter optimization while achieving accuracy that outperforms state-of-the-art clustering techniques. The proposed technique leverages a few pre-clustered samples to guide the clustering process for the entire dataset in a single forward pass. Specifically, we employ a pre-trained Prior-Data Fitted Transformer Network (PFN) to perform clustering. The algorithm computes attention between the pre-clustered samples and the unclustered samples, allowing it to infer cluster assignments for the entire dataset based on the learned relation. We theoretically and empirically demonstrate that, given just a few pre-clustered examples, the model can generalize to accurately cluster the rest of the dataset. Experiments on challenging benchmark datasets show that our approach can successfully cluster well-separated data without any pre-clustered samples, and significantly improves performance when a few clustered samples are provided. We show that our approach is superior to the state-of-the-art techniques. These results highlight the effectiveness and scalability of our approach, positioning it as a promising alternative to existing clustering techniques.

Multivariate time series (MTS) forecasting has a wide range of applications in both industry and academia. Recently, spatial-temporal graph neural networks (STGNNs) have gained popularity as MTS forecasting methods. However, current STGNNs can only use the finite length of MTS input data due to the computational complexity. Moreover, they lack the ability to identify similar patterns throughout the entire dataset and struggle with data that exhibit sparsely and discontinuously distributed correlations among variables over an extensive historical period, resulting in only marginal improvements. In this article, we introduce a simple yet effective k-nearest neighbor MTS forecasting ( kNN-MTS) framework, which forecasts with a nearest neighbor retrieval mechanism over a large datastore of cached series, using representations from the MTS model for similarity search. This approach requires no additional training and scales to give the MTS model direct access to the whole dataset at test time, resulting in a highly expressive model that consistently improves performance, and has the ability to extract sparse distributed but similar patterns spanning over multivariables from the entire dataset. Furthermore, a hybrid spatial-temporal encoder (HSTEncoder) is designed for kNN-MTS which can capture both long-term temporal and short-term spatial-temporal dependencies and is shown to provide accurate representation for kNN-MTSfor better forecasting. Experimental results on several real-world datasets show a significant improvement in the forecasting performance of kNN-MTS. The quantitative analysis also illustrates the interpretability and efficiency of kNN-MTS, showing better application prospects and opening up a new path for efficiently using the large dataset in MTS models.