ICML 2025 Papers

Many existing interpretation methods are based on Partial Dependence (PD) functions that, for a pre-trained machine learning model, capture how a subset of the features affects the predictions by averaging over the remaining features. Notable methods include Shapley additive explanations (SHAP) which computes feature contributions based on a game theoretical interpretation and PD plots (i.e., 1-dim PD functions) that capture average marginal main effects. Recent work has connected these approaches using a functional decomposition and argues that SHAP values can be misleading since they merge main and interaction effects into a single local effect. However, a major advantage of SHAP compared to other PD-based interpretations has been the availability of fast estimation techniques, such as `TreeSHAP`. In this paper, we propose a new tree-based estimator, `FastPD`, which efficiently estimates arbitrary PD functions. We show that `FastPD` consistently estimates the desired population quantity -- in contrast to path-dependent `TreeSHAP` which is inconsistent when features are correlated. For moderately deep trees, `FastPD` improves the complexity of existing methods from quadratic to linear in the number of observations. By estimating PD functions for arbitrary feature subsets, `FastPD` can be used to extract PD-based interpretations such as SHAP, PD plots and higher-order interaction effects.

Conformal prediction is a powerful distribution-free framework for constructing prediction sets with coverage guarantees. Classical methods, such as split conformal prediction, provide marginal coverage, ensuring that the prediction set contains the label of a random test point with a target probability. However, these guarantees may not hold uniformly across different subpopulations, leading to disparities in coverage. Prior work has explored coverage guarantees conditioned on events related to the covariates and label of the test point. We present Kandinsky conformal prediction, a framework that significantly expands the scope of conditional coverage guarantees. In contrast to Mondrian conformal prediction, which restricts its coverage guarantees to disjoint groups—reminiscent of the rigid, structured grids of Piet Mondrian’s art—our framework flexibly handles overlapping and fractional group memberships defined jointly on covariates and labels, reflecting the layered, intersecting forms in Wassily Kandinsky’s compositions. Our algorithm unifies and extends existing methods, encompassing covariate-based group conditional, class conditional, and Mondrian conformal prediction as special cases, while achieving a minimax-optimal high-probability conditional coverage bound. Finally, we demonstrate the practicality of our approach through empirical evaluation on real-world datasets.

Knowledge graphs (KGs) are ubiquitous in numerous real-world applications, and watermarking facilitates protecting intellectual property and preventing potential harm from AI-generated content. Existing watermarking methods mainly focus on static plain text or image data, while they can hardly be applied to dynamic graphs due to spatial and temporal variations of structured data. This motivates us to propose KGMark, the first graph watermarking framework that aims to generate robust, detectable, and transparent diffusion fingerprints for dynamic KG data. Specifically, we propose a novel clustering-based alignment method to adapt the watermark to spatial variations. Meanwhile, we present a redundant embedding strategy to harden the diffusion watermark against various attacks, facilitating the robustness of the watermark to the temporal variations. Additionally, we introduce a novel learnable mask matrix to improve the transparency of diffusion fingerprints. By doing so, our KGMark properly tackles the variation challenges of structured data. Experiments on various public benchmarks show the effectiveness of our proposed KGMark.

When learning is used to inform decisions about humans, such as for loans, hiring, or admissions, this can incentivize users to strategically modify their features, at a cost, to obtain positive predictions. The common assumption is that the function governing costs is exogenous, fixed, and predetermined. We challenge this assumption, and assert that costs emerge as a *result* of deploying a classifier. Our idea is simple: when users seek positive predictions, this creates demand for important features; and if features are available for purchase, then a market will form, and competition will give rise to prices. We extend the strategic classification framework to support this notion, and study learning in a setting where a classifier can induce a market for features. We present an analysis of the learning task, devise an algorithm for computing market prices, propose a differentiable learning framework, and conduct experiments to explore our novel setting and approach.

While the activations of neurons in deep neural networks usually do not have a simple human-understandable interpretation, sparse autoencoders (SAEs) can be used to transform these activations into a higher-dimensional latent space which can be more easily interpretable. However, SAEs can have millions of distinct latents, making it infeasible for humans to manually interpret each one. In this work, we build an open-source automated pipeline to generate and evaluate natural language interpretations for SAE latents using LLMs. We test our framework on SAEs of varying sizes, activation functions, and losses, trained on two different open-weight LLMs. We introduce five new techniques to score the quality of interpretations that are cheaper to run than the previous state of the art. One of these techniques, intervention scoring, evaluates the interpretability of the effects of intervening on a latent, which we find explains latents that are not recalled by existing methods. We propose guidelines for generating better interpretations that remain valid for a broader set of activating contexts, and discuss pitfalls with existing scoring techniques. Our code is available at https://github.com/EleutherAI/delphi.

Federated learning (FL), aimed at leveraging vast distributed datasets, confronts a crucial challenge: the heterogeneity of data across different silos. While previous studies have explored discrete representations to enhance model generalization across minor distributional shifts, these approaches often struggle to adapt to new data silos with significantly divergent distributions. In response, we have identified that models derived from FL exhibit markedly increased uncertainty when applied to data silos with unfamiliar distributions. Consequently, we propose an innovative yet straightforward iterative framework, termed \emph{Uncertainty-Based Extensible-Codebook Federated Learning (UEFL)}. This framework dynamically maps latent features to trainable discrete vectors, assesses the uncertainty, and specifically extends the discretization dictionary or codebook for silos exhibiting high uncertainty. Our approach aims to simultaneously enhance accuracy and reduce uncertainty by explicitly addressing the diversity of data distributions, all while maintaining minimal computational overhead in environments characterized by heterogeneous data silos. Extensive experiments across multiple datasets demonstrate that UEFL outperforms state-of-the-art methods, achieving significant improvements in accuracy (by 3\%--22.1\%) and uncertainty reduction (by 38.83\%--96.24\%). The source code is available at https://github.com/destiny301/uefl.

A key task in certain democratic processes is to produce a concise slate of statements that proportionally represents the full spectrum of user opinions. This task is similar to committee elections, but unlike traditional settings, the candidate set comprises all possible statements of varying lengths, and so it can only be accessed through specific queries. Combining social choice and large language models, prior work has approached this challenge through a framework of generative social choice. We extend the framework in two fundamental ways, providing theoretical guarantees even in the face of approximately optimal queries and a budget limit on the overall length of the slate. Using GPT-4o to implement queries, we showcase our approach on datasets related to city improvement measures and drug reviews, demonstrating its effectiveness in generating representative slates from unstructured user opinions.

Interpretability for machine learning models is becoming more and more important as machine learning models become more complex. The functional ANOVA model, which decomposes a high-dimensional function into a sum of lower dimensional functions (commonly referred to as components), is one of the most popular tools for interpretable AI, and recently, various neural networks have been developed for estimating each component in the functional ANOVA model. However, such neural networks are highly unstable when estimating each component since the components themselves are not uniquely defined. That is, there are multiple functional ANOVA decompositions for a given function. In this paper, we propose a novel neural network which guarantees a unique functional ANOVA decomposition and thus is able to estimate each component stably. We call our proposed neural network ANOVA Tensor Product Neural Network (ANOVA-TPNN) since it is motivated by the tensor product basis expansion. Theoretically, we prove that ANOVA-TPNN can approximate any smooth function well. Empirically, we show that ANOVA-TPNN provide much more stable estimation of each component and thus much more stable interpretation when training data and initial values of the model parameters vary than existing neural networks do. Our source code is released at https://github.com/ParkSeokhun/ANOVA-TPNN

Decision trees are widely used for interpretable machine learning due to their clearly structured reasoning process. However, this structure belies a challenge we refer to as predictive equivalence: a given tree's decision boundary can be represented by many different decision trees. The presence of models with identical decision boundaries but different evaluation processes makes model selection challenging. The models will have different variable importance and behave differently in the presence of missing values, but most optimization procedures will arbitrarily choose one such model to return. We present a boolean logical representation of decision trees that does not exhibit predictive equivalence and is faithful to the underlying decision boundary. We apply our representation to several downstream machine learning tasks. Using our representation, we show that decision trees are surprisingly robust to test-time missingness of feature values; we address predictive equivalence's impact on quantifying variable importance; and we present an algorithm to optimize the cost of reaching predictions.

Large language models (LLMs) that integrate multiple input roles (e.g., system instructions, user queries, external tool outputs) are increasingly prevalent in practice. Ensuring that the model accurately distinguishes messages from each role—a concept we call *role separation*—is crucial for consistent multi-role behavior. Although recent work often targets state-of-the-art prompt injection defenses, it remains unclear whether such methods truly teach LLMs to differentiate roles or merely memorize known triggers. In this paper, we examine *role-separation learning*: the process of teaching LLMs to robustly distinguish system and user tokens. Through a *simple, controlled experimental framework*, we find that fine-tuned models often rely on two proxies for role identification: (1) task type exploitation, and (2) proximity to begin-of-text. Although data augmentation can partially mitigate these shortcuts, it generally leads to iterative patching rather than a deeper fix. To address this, we propose reinforcing *invariant signals* that mark role boundaries by adjusting token-wise cues in the model's input encoding. In particular, modifying position IDs helps the model learn clearer distinctions and reduces reliance on superficial proxies. By focusing on this mechanism-centered perspective, our work illuminates how LLMs can more reliably maintain consistent multi-role behavior without merely memorizing known prompts or triggers.

AI models might use deceptive strategies as part of scheming or misaligned behaviour. Monitoring outputs alone is insufficient, since the AI might produce seemingly benign outputs while its internal reasoning is misaligned. We thus evaluate if linear probes can robustly detect deception by monitoring model activations. We test two probe-training datasets, one with contrasting instructions to be honest or deceptive (following Zou et al. (2023)) and one of responses to simple roleplaying scenarios. We test whether these probes generalize to realistic settings where Llama-3.3-70B-Instruct behaves deceptively, such as concealing insider trading Scheurer et al. (2023) and purposely underperforming on safety evaluations Benton et al. (2024). We find that our probe distinguishes honest and deceptive responses with AUROCs between 0.96 and 0.999 on our evaluation datasets. If we set the decision threshold to have a 1\% false positive rate on chat data not related to deception, our probe catches 95-99\% of the deceptive responses. Overall we think white-box probes are promising for future monitoring systems, but current performance is insufficient as a robust defence against deception. Our probes' outputs can be viewed at https://data.apolloresearch.ai/dd/ and our code at https://github.com/ApolloResearch/deception-detection.

Explainable AI (XAI) and interpretable machine learning methods help to build trust in model predictions and derived insights, yet also present a perverse incentive for analysts to manipulate XAI metrics to support pre-specified conclusions. This paper introduces the concept of X-hacking, a form of p-hacking applied to XAI metrics such as Shap values. We show how easily an automated machine learning pipeline can be adapted to exploit model multiplicity at scale: searching a set of ‘defensible’ models with similar predictive performance to find a desired explanation. We formulate the trade-off between explanation and accuracy as a multi-objective optimisation problem, and illustrate empirically on familiar real-world datasets that, on average, Bayesian optimisation accelerates X-hacking 3-fold for features susceptible to it, versus random sampling. We show the vulnerability of a dataset to X-hacking can be determined by information redundancy among features. Finally, we suggest possible methods for detection and prevention, and discuss ethical implications for the credibility and reproducibility of XAI.

Large language models (LLMs) have proven to be very capable, but access to frontier models currently relies on inference providers. This introduces trust challenges: how can we be sure that the provider is using the model configuration they claim? We propose TOPLOC, a novel method for verifiable inference that addresses this problem. TOPLOC leverages a compact locality-sensitive hashing mechanism for intermediate activations, which can detect unauthorized modifications to models, prompts, or precision with 100\% accuracy, achieving no false positives or negatives in our empirical evaluations. Our approach is robust across diverse hardware configurations, GPU types, and algebraic reorderings, which allows for validation speeds significantly faster than the original inference. By introducing a polynomial encoding scheme, TOPLOC minimizes the memory overhead of the generated proofs by $1000\times$, requiring only 258 bytes of storage per 32 new tokens, compared to the 262 KB requirement of storing the token embeddings directly for Llama 3.1-8B-Instruct. Our method empowers users to verify LLM inference computations efficiently, fostering greater trust and transparency in open ecosystems and laying a foundation for decentralized, verifiable and trustless AI services.

Fairness in human and algorithmic decision-making is crucial in areas such as criminal justice, education, and social welfare. Recently, counterfactual fairness has drawn increasing research interest, suggesting that decision-making for individuals should remain the same when intervening with different values on protected attributes. Nevertheless, the question of "which attributes and individuals should be protected" is rarely discussed in the existing counterfactual fairness literature. For example, when considering leg disability as a protected attribute, the algorithms should not treat individuals with leg disabilities differently in college admissions, but one may naturally consider this factor when selecting runner athletes. In other words, when and how to enforce fairness is expected to depend on the causal relation between the protected attribute and the outcome of interest. Formally, this paper proposes principal counterfactual fairness using the concept of principal stratification from the causal inference literature, focusing on whether an algorithm is counterfactually fair for individuals whose protected attribute has no individual causal effect on the outcome of interest. To examine whether an algorithm satisfies principal counterfactual fairness, we derive the statistical bounds and propose a post-processing approach to achieving principal counterfactual fairness with minimal individual decision changes. Experiments are conducted using synthetic and real-world datasets to verify the effectiveness of our methods.

We study fair clustering problems in a setting where distance information is obtained from two sources: a strong oracle providing exact distances, but at a high cost, and a weak oracle providing potentially inaccurate distance estimates at a low cost. The goal is to produce a near-optimal fair clustering on $n$ input points with a minimum number of strong oracle queries. This models the increasingly common trade-off between accurate but expensive similarity measures (e.g., large-scale embeddings) and cheaper but inaccurate alternatives. The study of fair clustering in the model is motivated by the important quest of achieving fairness with the presence of inaccurate information. We achieve the first $(1+\varepsilon)$-coresets for fair $k$-median clustering using $\text{poly}\left(\frac{k}{\varepsilon}\cdot\log n\right)$ queries to the strong oracle. Furthermore, our results imply coresets for the standard setting (without fairness constraints), and we could in fact obtain $(1+\varepsilon)$-coresets for $(k,z)$-clustering for general $z=O(1)$ with a similar number of strong oracle queries. In contrast, previous results achieved a constant-factor $(>10)$ approximation for the standard $k$-clustering problems, and no previous work considered the fair $k$-median clustering problem.

Graph generation models have shown significant potential across various domains. However, despite their success, these models often inherit societal biases, limiting their adoption in real-world applications. Existing research on fairness in graph generation primarily addresses structural bias, overlooking the critical issue of feature bias. To address this gap, we propose FDGen, a novel approach that defines and mitigates both feature and structural biases in graph generation models. Furthermore, we provide a theoretical analysis of how bias sources in graph data contribute to disparities in graph generation tasks. Experimental results on four real-world datasets demonstrate that FDGen outperforms state-of-the-art methods, achieving notable improvements in fairness while maintaining competitive generation performance.

Counterfactual explainability seeks to uncover model decisions by identifying minimal changes to the input that alter the predicted outcome. This task becomes particularly challenging for graph data due to preserving structural integrity and semantic meaning. Unlike prior approaches that rely on forward perturbation mechanisms, we introduce Graph Inverse Style Transfer (GIST), the first framework to re-imagine graph counterfactual generation as a backtracking process, leveraging spectral style transfer. By aligning the global structure with the original input spectrum and preserving local content faithfulness, GIST produces valid counterfactuals as interpolations between the input style and counterfactual content. Tested on 8 binary and multi-class graph classification benchmarks, GIST achieves a remarkable +7.6% improvement in the validity of produced counterfactuals and significant gains (+45.5%) in faithfully explaining the true class distribution. Additionally, GIST's backtracking mechanism effectively mitigates overshooting the underlying predictor's decision boundary, minimizing the spectral differences between the input and the counterfactuals. These results challenge traditional forward perturbation methods, offering a novel perspective that advances graph explainability.

As platforms increasingly rely on learning algorithms, collectives may form and seek ways to influence these platforms to align with their own interests. This can be achieved by coordinated submission of altered data. To evaluate the potential impact of such behavior, it is essential to understand the computations that collectives must perform to impact platforms in this way. In particular, collectives need to make a priori assessments of the effect of the collective before taking action, as they may face potential risks when modifying their data. Moreover they need to develop implementable coordination algorithms based on quantities that can be inferred from observed data. We develop a framework that provides a theoretical and algorithmic treatment of these issues and present experimental results in a product evaluation domain.

Machine learning is increasingly used in government programs to identify and support the most vulnerable individuals, prioritizing assistance for those at greatest risk over optimizing aggregate outcomes. This paper examines the welfare impacts of prediction in equity-driven contexts, and how they compare to other policy levers, such as expanding bureaucratic capacity. Through mathematical models and a real-world case study on long-term unemployment amongst German residents, we develop a comprehensive understanding of the relative effectiveness of prediction in surfacing the worst-off. Our findings provide clear analytical frameworks and practical, data-driven tools that empower policymakers to make principled decisions when designing these systems.