Effective generalization in language models depends critically on the diversity of their training data. Yet existing diversity metrics often fall short of this goal, relying on surface-level heuristics that are decoupled from model behavior. This motivates us to ask: What kind of diversity in training data actually drives generalization in language models--and how can we measure and amplify it? Through largescale empirical analyses spanning over 300 training runs, carefully controlled for data scale and quality, we show that data diversity can be a strong predictor of generalization in LLM reasoning--as measured by average model performance on unseen out-of-distribution benchmarks. We introduce G-Vendi, a metric that quantifies diversity via the entropy of model-induced gradients. Despite using a small off-the-shelf proxy model for gradients, G-Vendi consistently outperforms alternative measures, achieving strong correlation (Spearman's ρ 0.9) with outof-distribution (OOD) performance on both natural language inference (NLI) and math reasoning tasks.

Large-scale neural language models exhibit remarkable performance in in-context learning: the ability to learn and reason about the input context on the fly. This work studies in-context counterfactual reasoning in language models, that is, the ability to predict consequences of a hypothetical scenario. We focus on a well-defined, synthetic linear regression task that requires noise abduction. Accurate prediction is based on (1) inferring an unobserved latent concept and (2) copying contextual noise from factual observations. We show that language models are capable of counterfactual reasoning. Further, we enhance existing identifiability results and reduce counterfactual reasoning for a broad class of functions to a transformation on in-context observations.

Fine-tuning large language models (LLMs) using diverse datasets is crucial for enhancing their overall performance across various domains. In practical scenarios, existing methods based on modeling the mixture proportions of data composition often struggle with data whose domain labels are missing, imprecise or non-normalized, while methods based on data selection usually encounter difficulties in balancing multi-domain performance. To address these challenges, in this work, we investigate the role of data diversity in enhancing the overall abilities of LLMs by empirically constructing contrastive data pools and theoretically deriving explanations. Building upon the insights gained, we propose a new method that gives the LLM a dual identity: an output model to cognitively probe and select data based on diversity reward, as well as an input model to be tuned with the selected data. Extensive experiments show that the proposed method notably boosts performance across domain-undetermined data and a series of foundational downstream tasks when applied to various advanced LLMs. We release our code and hope this study can shed light on the understanding of data diversity and advance feedback-driven data-model co-design for LLMs.

Data diversity is crucial for training a strong language model. Yet metrics of diversity often diverge from this goal, measuring variations in heuristic features--like n-grams or embeddings--that are detached from how the model actually performs on a target task. This motivates us to ask: *Can we redefine data diversity--beyond measuring variations in heuristic features--in a way that better predicts model generalization?* Through large-scale empirical analyses spanning over 300 training runs, carefully controlled for data scale and quality, we show that data diversity can be a strong predictor of generalization in LLM reasoning--as measured by average model performance on unseen out-of-distribution benchmarks. We introduce **G-Vendi**, a metric that quantifies diversity via the entropy of model-induced loss gradients. G-Vendi scales to million-sample datasets and yet consistently outperforms heuristic alternatives, achieving strong correlation ($\text{Spearman's } \rho \approx 0.9$) with out-of-distribution (OOD) performance across both natural language inference (NLI) and math reasoning tasks.

Further, we are interested in algorithms that enjoy sample efficiency while leveraging (value) function approximation.

We seek to understand what facilitates sample-efficient learning from historical datasets for sequential decision-making, a problem that is popularly known as offline reinforcement learning (RL). Further, we are interested in algorithms that enjoy sample efficiency while leveraging (value) function approximation. In this paper, we address these fundamental questions by (i) proposing a notion of data diversity that subsumes the previous notions of coverage measures in offline RL and (ii) using this notion to \emph{unify} three distinct classes of offline RL algorithms based on version spaces (VS), regularized optimization (RO), and posterior sampling (PS). We establish that VS-based, RO-based, and PS-based algorithms, under standard assumptions, achieve \emph{comparable} sample efficiency, which recovers the state-of-the-art sub-optimality bounds for finite and linear model classes with the standard assumptions. This result is surprising, given that the prior work suggested an unfavorable sample complexity of the RO-based algorithm compared to the VS-based algorithm, whereas posterior sampling is rarely considered in offline RL due to its explorative nature. Notably, our proposed model-free PS-based algorithm for offline RL is \emph{novel}, with sub-optimality bounds that are \emph{frequentist} (i.e., worst-case) in nature.

Deep reinforcement learning (RL) agents trained in a limited set of environments tend to suffer overfitting and fail to generalize to unseen testing environments. To improve their generalizability, data augmentation approaches (e.g.

Instruction Fine-Tuning (IFT) is crucial for aligning large language models (LLMs) with human preferences, and selecting a small yet representative subset from massive data significantly facilitates IFT in terms of both efficiency and effectiveness. Nevertheless, existing approaches suffer from two limitations: the use of simple heuristics restricts data diversity, while the singleton data quality evaluation accounts for inconsistent criteria between independent samples. To address the issues, we present TACOS, an innovative method that integrates Open Tagging and Comparative Scoring for IFT data selection. To capture data diversity, we leverage LLMs to assign open-domain tags to human queries, followed by a normalization stage to denoise the open tags and enable efficient clustering. Additionally, we suggest a comparative scoring method that allows the relative quality evaluation of samples within a cluster, avoiding inconsistent criteria seen in singleton-based evaluations. Extensive experiments across diverse datasets and LLM architectures demonstrate that TACOS outperforms existing approaches by a large margin. Notably, it achieves superior instruction-following performance on MT-Bench and ranks 1st among LLaMA2-7B-Based models on AlpacaEval 2.0, illustrating its efficacy for IFT data selection.

High-quality pre-training data is crutial for large language models, where quality captures factual reliability and semantic value, and diversity ensures broad coverage and distributional heterogeneity. Existing approaches typically rely on single or multiple-dimensional score-based selection. However, directly selecting top-scored data often degrades performance, and sampling from a broader range is required to recover results. The above non-monotonicity between dataset scores and downstream benchmark results reveals a fundamental bias: score-based methods collapse correlated dimensions, causing top-scored data to appear high-quality while systematically overlooking diversity. We argue that ensuring diversity requires decomposing correlated metrics into orthogonal feature dimensions, from which the top-scored data can be directly selected. Therefore, we proposed the Orthogonal Diversity-Aware Selection (ODiS) algorithm, which preserves both quality and diversity during data selection. First, ODiS evaluates data from multiple dimensions, covering language quality, knowledge quality, and comprehension difficulty. The multi-dimensional scores are then decorrelated via Principal Component Analysis (PCA), yielding orthogonal evaluation dimensions. For each dimension, a Roberta-based scorer is trained to regress the data onto PCA-projected scores, enabling scalable inference on large corpora. Finally, ODiS constructs the training dataset by selecting top-scored data within each orthogonal dimension, thereby ensuring both quality and diversity. Empirical results show that ODiS-selected data exhibit less than 2\% inter-dimension overlap, confirming orthogonality between dimensions. More importantly, models trained with ODiS-selected data significantly outperform other baselines on downstream benchmarks, highlighting the necessity of orthogonal, diversity-aware data selection for LLMs.