Data attribution methods aim to quantify the influence of individual training samples on the prediction of artificial intelligence (AI) models. As training data plays an increasingly crucial role in the modern development of large-scale AI models, data attribution has found broad applications in improving AI performance and safety. However, despite a surge of new data attribution methods being developed recently, there lacks a comprehensive library that facilitates the development, benchmarking, and deployment of different data attribution methods. In this work, we introduce $\texttt{dattri}$, an open-source data attribution library that addresses the above needs. Specifically, $\texttt{dattri}$ highlights three novel design features.

Data attribution aims to explain model predictions by estimating how they would change if certain training points were removed, and is used in a wide range of applications, from interpretability and credit assignment to unlearning and privacy. Even in the relatively simple case of linear regressions, existing mathematical analyses of leading data attribution methods such as Influence Functions (IF) and single Newton Step (NS) remain limited in two key ways. First, they rely on global strong convexity assumptions which are often not satisfied in practice. Second, the resulting bounds scale very poorly with the number of parameters ($d$) and the number of samples removed ($k$). As a result, these analyses are not tight enough to answer fundamental questions such as "what is the asymptotic scaling of the errors of each method?" or "which of these methods is more accurate for a given dataset?" In this paper, we introduce a new analysis of the NS and IF data attribution methods for convex learning problems. To the best of our knowledge, this is the first analysis of these questions that does not assume global strong convexity and also the first explanation of [KATL19] and [RH25a]'s observation that NS data attribution is often more accurate than IF. We prove that for sufficiently well-behaved logistic regression, our bounds are asymptotically tight up to poly-logarithmic factors, yielding scaling laws for the errors in the average-case sample removals. \[ \mathbb{E}_{T \subseteq [n],\, |T| = k} \bigl[ \|\hatθ_T - \hatθ_T^{\mathrm{NS}}\|_2 \bigr] = \widetildeΘ\!\left(\frac{k d}{n^2}\right), \qquad \mathbb{E}_{T \subseteq [n],\, |T| = k} \bigl[ \|\hatθ_T^{\mathrm{NS}} - \hatθ_T^{\mathrm{IF}}\|_2 \bigr] = \widetildeΘ\!\left( \frac{(k + d)\sqrt{k d}}{n^2} \right). \]

The performance of machine learning models in drug discovery is highly dependent on the quality and consistency of the underlying training data. Due to limitations in dataset sizes, many models are trained by aggregating bioactivity data from diverse sources, including public databases such as ChEMBL. However, this approach often introduces significant noise due to variability in experimental protocols. We introduce AssayMatch, a framework for data selection that builds smaller, more homogenous training sets attuned to the test set of interest. AssayMatch leverages data attribution methods to quantify the contribution of each training assay to model performance. These attribution scores are used to finetune language embeddings of text-based assay descriptions to capture not just semantic similarity, but also the compatibility between assays. Unlike existing data attribution methods, our approach enables data selection for a test set with unknown labels, mirroring real-world drug discovery campaigns where the activities of candidate molecules are not known in advance. At test time, embeddings finetuned with AssayMatch are used to rank all available training data. We demonstrate that models trained on data selected by AssayMatch are able to surpass the performance of the model trained on the complete dataset, highlighting its ability to effectively filter out harmful or noisy experiments. We perform experiments on two common machine learning architectures and see increased prediction capability over a strong language-only baseline for 9/12 model-target pairs. AssayMatch provides a data-driven mechanism to curate higher-quality datasets, reducing noise from incompatible experiments and improving the predictive power and data efficiency of models for drug discovery. AssayMatch is available at https://github.com/Ozymandias314/AssayMatch.

Data attribution methods aim to quantify the influence of individual training samples on the prediction of artificial intelligence (AI) models.

Gradient-based data attribution methods, such as influence functions, are critical for understanding the impact of individual training samples without requiring repeated model retraining. However, their scalability is often limited by the high computational and memory costs associated with per-sample gradient computation. In this work, we propose GraSS, a novel gradient compression algorithm and its variants FactGraSS for linear layers specifically, that explicitly leverage the inherent sparsity of per-sample gradients to achieve sub-linear space and time complexity. Extensive experiments demonstrate the effectiveness of our approach, achieving substantial speedups while preserving data influence fidelity. In particular, FactGraSS achieves up to 165% faster throughput on billion-scale models compared to the previous state-of-the-art baselines. Our code is publicly available at https://github.com/TRAIS-Lab/GraSS.

Data attribution methods quantify the influence of training data on model outputs and are becoming increasingly relevant for a wide range of LLM research and applications, including dataset curation, model interpretability, data valuation. However, there remain critical gaps in systematic LLM-centric evaluation of data attribution methods. To this end, we introduce DATE-LM (Data Attribution Evaluation in Language Models), a unified benchmark for evaluating data attribution methods through real-world LLM applications. DATE-LM measures attribution quality through three key tasks -- training data selection, toxicity/bias filtering, and factual attribution. Our benchmark is designed for ease of use, enabling researchers to configure and run large-scale evaluations across diverse tasks and LLM architectures. Furthermore, we use DATE-LM to conduct a large-scale evaluation of existing data attribution methods. Our findings show that no single method dominates across all tasks, data attribution methods have trade-offs with simpler baselines, and method performance is sensitive to task-specific evaluation design. Finally, we release a public leaderboard for quick comparison of methods and to facilitate community engagement, with the motivation that DATE-LM can serve as a foundation for future data attribution research in LLMs.

Data attribution methods aim to quantify the influence of individual training samples on the prediction of artificial intelligence (AI) models.

Large Language Models (LLMs) have demonstrated remarkable capabilities, yet their deployment is frequently undermined by undesirable behaviors such as generating harmful content, factual inaccuracies, and societal biases. Diagnosing the root causes of these failures poses a critical challenge for AI safety. Existing attribution methods, particularly those based on parameter gradients, often fall short due to prohibitive noisy signals and computational complexity. In this work, we introduce a novel and efficient framework that diagnoses a range of undesirable LLM behaviors by analyzing representation and its gradients, which operates directly in the model's activation space to provide a semantically meaningful signal linking outputs to their training data. We systematically evaluate our method for tasks that include tracking harmful content, detecting backdoor poisoning, and identifying knowledge contamination. The results demonstrate that our approach not only excels at sample-level attribution but also enables fine-grained token-level analysis, precisely identifying the specific samples and phrases that causally influence model behavior. This work provides a powerful diagnostic tool to understand, audit, and ultimately mitigate the risks associated with LLMs. The code is available at https://github.com/plumprc/RepT.

As an effective approach to quantify how training samples influence test sample, data attribution is crucial for understanding data and model and further enhance the transparency of machine learning models. We find that prevailing data attribution methods based on leave-one-out (LOO) strategy suffer from the local-based explanation, as these LOO-based methods only perturb a single training sample, and overlook the collective influence in the training set. On the other hand, the lack of baseline in many data attribution methods reduces the flexibility of the explanation, e.g., failing to provide counterfactual explanations. In this paper, we propose Integrated Influence, a novel data attribution method that incorporates a baseline approach. Our method defines a baseline dataset, follows a data degeneration process to transition the current dataset to the baseline, and accumulates the influence of each sample throughout this process. We provide a solid theoretical framework for our method, and further demonstrate that popular methods, such as influence functions, can be viewed as special cases of our approach. Experimental results show that Integrated Influence generates more reliable data attributions compared to existing methods in both data attribution task and mislablled example identification task.

Data attribution methods aim to quantify the influence of individual training samples on the prediction of artificial intelligence (AI) models. As training data plays an increasingly crucial role in the modern development of large-scale AI models, data attribution has found broad applications in improving AI performance and safety. However, despite a surge of new data attribution methods being developed recently, there lacks a comprehensive library that facilitates the development, benchmarking, and deployment of different data attribution methods. In this work, we introduce \texttt{dattri}, an open-source data attribution library that addresses the above needs. Specifically, \texttt{dattri} highlights three novel design features.