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Niklas Pfister

Publications and source records attributed to Niklas Pfister.

At least 19 recordsLinked to original sources
arXiv2026

Identifying Causal Effects Using a Single Proxy Variable

Unobserved confounding is a key challenge when estimating causal effects from a treatment on an outcome in scientific applications. In this work, we assume that we observe a single, potentially multi-dimensional proxy variable of the unobserved confounder and that we know the mechanism that generates the proxy from the confounder. Under a completeness assumption on this mechanism, which we call Single Proxy Identifiability of Causal Effects or simply SPICE, we prove that causal effects are identifiable. We extend the proxy-based causal identifiability results by Kuroki and Pearl (2014); Pearl (2010) to higher dimensions, more flexible functional relationships and a broader class of distributions. Further, we develop a neural network based estimation framework, SPICE-Net, to estimate causal effects, which is applicable to both discrete and continuous treatments.

stat.ML↗
arXiv2026

Invariance-Based Dynamic Regret Minimization

We consider stochastic non-stationary linear bandits where the linear parameter connecting contexts to the reward changes over time. Existing algorithms in this setting localize the policy by gradually discarding or down-weighting past data, effectively shrinking the time horizon over which learning can occur. However, in many settings historical data may still carry partial information about the reward model. We propose to leverage such data while adapting to changes, by assuming the reward model decomposes into stationary and non-stationary components. Based on this assumption, we introduce ISD-linUCB, an algorithm that uses past data to learn invariances in the reward model and subsequently exploits them to improve online performance. We show both theoretically and empirically that leveraging invariance reduces the problem dimensionality, yielding significant regret improvements in fast-changing environments when sufficient historical data is available.

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arXiv2026

Many Experiments, Few Repetitions, Unpaired Data, and Sparse Effects: Is Causal Inference Possible?

We study the problem of estimating causal effects under hidden confounding in the following unpaired data setting: we observe some covariates $X$ and an outcome $Y$ under different experimental conditions (environments) but do not observe them jointly; we either observe $X$ or $Y$. Under appropriate regularity conditions, the problem can be cast as an instrumental variable (IV) regression with the environment acting as a (possibly high-dimensional) instrument. When there are many environments but only a few observations per environment, standard two-sample IV estimators fail to be consistent. We propose a GMM-type estimator based on cross-fold sample splitting of the instrument-covariate sample and prove that it is consistent as the number of environments grows but the sample size per environment remains constant. We further extend the method to sparse causal effects via $\ell_1$-regularized estimation and post-selection refitting.

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arXiv2025

Breaking Agent Backbones: Evaluating the Security of Backbone LLMs in AI Agents

AI agents powered by large language models (LLMs) are being deployed at scale, yet we lack a systematic understanding of how the choice of backbone LLM affects agent security. The non-deterministic sequential nature of AI agents complicates security modeling, while the integration of traditional software with AI components entangles novel LLM vulnerabilities with conventional security risks. Existing frameworks only partially address these challenges as they either capture specific vulnerabilities only or require modeling of complete agents. To address these limitations, we introduce threat snapshots: a framework that isolates specific states in an agent's execution flow where LLM vulnerabilities manifest, enabling the systematic identification and categorization of security risks that propagate from the LLM to the agent level. We apply this framework to construct the $b^3$ benchmark, a security benchmark based on 194,331 unique crowdsourced adversarial attacks. We then evaluate 34 popular LLMs with it, revealing, among other insights, that enhanced reasoning capabilities improve security, while model size does not correlate with security. We release our benchmark, dataset, and evaluation code to facilitate widespread adoption by LLM providers and practitioners, offering guidance for agent developers and incentivizing model developers to prioritize backbone security improvements.

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arXiv2025

Gandalf the Red: Adaptive Security for LLMs

Current evaluations of defenses against prompt attacks in large language model (LLM) applications often overlook two critical factors: the dynamic nature of adversarial behavior and the usability penalties imposed on legitimate users by restrictive defenses. We propose D-SEC (Dynamic Security Utility Threat Model), which explicitly separates attackers from legitimate users, models multi-step interactions, and expresses the security-utility in an optimizable form. We further address the shortcomings in existing evaluations by introducing Gandalf, a crowd-sourced, gamified red-teaming platform designed to generate realistic, adaptive attack. Using Gandalf, we collect and release a dataset of 279k prompt attacks. Complemented by benign user data, our analysis reveals the interplay between security and utility, showing that defenses integrated in the LLM (e.g., system prompts) can degrade usability even without blocking requests. We demonstrate that restricted application domains, defense-in-depth, and adaptive defenses are effective strategies for building secure and useful LLM applications.

cs.LG↗
arXiv2024

Fast Estimation of Partial Dependence Functions using Trees

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 \texttt{TreeSHAP}. In this paper, we propose a new tree-based estimator, \texttt{FastPD}, which efficiently estimates arbitrary PD functions. We show that \texttt{FastPD} consistently estimates the desired population quantity -- in contrast to path-dependent \texttt{TreeSHAP} which is inconsistent when features are correlated. For moderately deep trees, \texttt{FastPD} improves the complexity of existing methods from quadratic to linear in the number of observations. By estimating PD functions for arbitrary feature subsets, \texttt{FastPD} can be used to extract PD-based interpretations such as SHAP, PD plots and higher-order interaction effects.

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arXiv2024

Sparse Causal Effect Estimation using Two-Sample Summary Statistics in the Presence of Unmeasured Confounding

Observational genome-wide association studies are now widely used for causal inference in genetic epidemiology. To maintain privacy, such data is often only publicly available as summary statistics, and often studies for the endogenous covariates and the outcome are available separately. This has necessitated methods tailored to two-sample summary statistics. Current state-of-the-art methods modify linear instrumental variable (IV) regression -- with genetic variants as instruments -- to account for unmeasured confounding. However, since the endogenous covariates can be high dimensional, standard IV assumptions are generally insufficient to identify all causal effects simultaneously. We ensure identifiability by assuming the causal effects are sparse and propose a sparse causal effect two-sample IV estimator, spaceTSIV, adapting the spaceIV estimator by Pfister and Peters (2022) for two-sample summary statistics. We provide two methods, based on L0- and L1-penalization, respectively. We prove identifiability of the sparse causal effects in the two-sample setting and consistency of spaceTSIV. The performance of spaceTSIV is compared with existing two-sample IV methods in simulations. Finally, we showcase our methods using real proteomic and gene-expression data for drug-target discovery.

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arXiv2024

Instrumental Variable Estimation of Distributional Causal Effects

Estimating the causal effect of a treatment on the entire response distribution is an important yet challenging task. For instance, one might be interested in how a pension plan affects not only the average savings among all individuals but also how it affects the entire savings distribution. While sufficiently large randomized studies can be used to estimate such distributional causal effects, they are often either not feasible in practice or involve non-compliance. A well-established class of methods for estimating average causal effects from either observational studies with unmeasured confounding or randomized studies with non-compliance are instrumental variable (IV) methods. In this work, we develop an IV-based approach for identifying and estimating distributional causal effects. We introduce a distributional IV model with corresponding assumptions, which leads to a novel identification result for the interventional cumulative distribution function (CDF) under a binary treatment. We then use this identification to construct a nonparametric estimator, called DIVE, for estimating the interventional CDFs under both treatments. We empirically assess the performance of DIVE in a simulation experiment and illustrate the usefulness of distributional causal effects on two real-data applications.

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arXiv2024

Invariant Subspace Decomposition

We consider the task of predicting a response Y from a set of covariates X in settings where the conditional distribution of Y given X changes over time. For this to be feasible, assumptions on how the conditional distribution changes over time are required. Existing approaches assume, for example, that changes occur smoothly over time so that short-term prediction using only the recent past becomes feasible. To additionally exploit observations further in the past, we propose a novel invariance-based framework for linear conditionals, called Invariant Subspace Decomposition (ISD), that splits the conditional distribution into a time-invariant and a residual time-dependent component. As we show, this decomposition can be utilized both for zero-shot and time-adaptation prediction tasks, that is, settings where either no or a small amount of training data is available at the time points we want to predict Y at, respectively. We propose a practical estimation procedure, which automatically infers the decomposition using tools from approximate joint matrix diagonalization. Furthermore, we provide finite sample guarantees for the proposed estimator and demonstrate empirically that it indeed improves on approaches that do not use the additional invariant structure.

stat.ML↗
arXiv2024

Causal Change Point Detection and Localization

Detecting and localizing change points in sequential data is of interest in many areas of application. Various notions of change points have been proposed, such as changes in mean, variance, or the linear regression coefficient. In this work, we consider settings in which a response variable $Y$ and a set of covariates $X=(X^1,\ldots,X^{d+1})$ are observed over time and aim to find changes in the causal mechanism generating $Y$ from $X$. More specifically, we assume $Y$ depends linearly on a subset of the covariates and aim to determine at what time points either the dependency on the subset or the subset itself changes. We call these time points causal change points (CCPs) and show that they form a subset of the commonly studied regression change points. We propose general methodology to both detect and localize CCPs. Although motivated by causality, we define CCPs without referencing an underlying causal model. The proposed definition of CCPs exploits a notion of invariance, which is a purely observational quantity but -- under additional assumptions -- has a causal meaning. For CCP localization, we propose a loss function that can be combined with existing multiple change point algorithms to localize multiple CCPs efficiently. We evaluate and illustrate our methods on simulated datasets.

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arXiv2024

Extrapolation-Aware Nonparametric Statistical Inference

We define extrapolation as any type of statistical inference on a conditional function (e.g., a conditional expectation or conditional quantile) evaluated outside of the support of the conditioning variable. This type of extrapolation occurs in many data analysis applications and can invalidate the resulting conclusions if not taken into account. While extrapolating is straightforward in parametric models, it becomes challenging in nonparametric models. In this work, we extend the nonparametric statistical model to explicitly allow for extrapolation and introduce a class of extrapolation assumptions that can be combined with existing inference techniques to draw extrapolation-aware conclusions. The proposed class of extrapolation assumptions stipulate that the conditional function attains its minimal and maximal directional derivative, in each direction, within the observed support. We illustrate how the framework applies to several statistical applications including prediction and uncertainty quantification. We furthermore propose a consistent estimation procedure that can be used to adjust existing nonparametric estimates to account for extrapolation by providing lower and upper extrapolation bounds. The procedure is empirically evaluated on both simulated and real-world data.

stat.ME↗
arXiv2023

Perturbation-based Effect Measures for Compositional Data

Existing effect measures for compositional features are inadequate for many modern applications, for example, in microbiome research, since they display traits such as high-dimensionality and sparsity that can be poorly modelled with traditional parametric approaches. Further, assessing -- in an unbiased way -- how summary statistics of a composition (e.g., racial diversity) affect a response variable is not straightforward. We propose a framework based on hypothetical data perturbations which defines interpretable statistical functionals on the compositions themselves, which we call average perturbation effects. These effects naturally account for confounding that biases frequently used marginal dependence analyses. We show how average perturbation effects can be estimated efficiently by deriving a perturbation-dependent reparametrization and applying semiparametric estimation techniques. We analyze the proposed estimators empirically on simulated and semi-synthetic data and demonstrate advantages over existing techniques on data from New York schools and microbiome data.

stat.ME↗
arXiv2023

Boosted Control Functions: Distribution generalization and invariance in confounded models

Modern machine learning methods and the availability of large-scale data have significantly advanced our ability to predict target quantities from large sets of covariates. However, these methods often struggle under distributional shifts, particularly in the presence of hidden confounding. While the impact of hidden confounding is well-studied in causal effect estimation, e.g., instrumental variables, its implications for prediction tasks under shifting distributions remain underexplored. This work addresses this gap by introducing a strong notion of invariance that, unlike existing weaker notions, allows for distribution generalization even in the presence of nonlinear, non-identifiable structural functions. Central to this framework is the Boosted Control Function (BCF), a novel, identifiable target of inference that satisfies the proposed strong invariance notion and is provably worst-case optimal under distributional shifts. The theoretical foundation of our work lies in Simultaneous Equation Models for Distribution Generalization (SIMDGs), which bridge machine learning with econometrics by describing data-generating processes under distributional shifts. To put these insights into practice, we propose the ControlTwicing algorithm to estimate the BCF using nonparametric machine-learning techniques and study its generalization performance on synthetic and real-world datasets compared to robust and empirical risk minimization approaches.

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arXiv2023

Identifying Representations for Intervention Extrapolation

The premise of identifiable and causal representation learning is to improve the current representation learning paradigm in terms of generalizability or robustness. Despite recent progress in questions of identifiability, more theoretical results demonstrating concrete advantages of these methods for downstream tasks are needed. In this paper, we consider the task of intervention extrapolation: predicting how interventions affect an outcome, even when those interventions are not observed at training time, and show that identifiable representations can provide an effective solution to this task even if the interventions affect the outcome non-linearly. Our setup includes an outcome Y, observed features X, which are generated as a non-linear transformation of latent features Z, and exogenous action variables A, which influence Z. The objective of intervention extrapolation is to predict how interventions on A that lie outside the training support of A affect Y. Here, extrapolation becomes possible if the effect of A on Z is linear and the residual when regressing Z on A has full support. As Z is latent, we combine the task of intervention extrapolation with identifiable representation learning, which we call Rep4Ex: we aim to map the observed features X into a subspace that allows for non-linear extrapolation in A. We show that the hidden representation is identifiable up to an affine transformation in Z-space, which is sufficient for intervention extrapolation. The identifiability is characterized by a novel constraint describing the linearity assumption of A on Z. Based on this insight, we propose a method that enforces the linear invariance constraint and can be combined with any type of autoencoder. We validate our theoretical findings through synthetic experiments and show that our approach succeeds in predicting the effects of unseen interventions.

cs.LG↗
arXiv2023

Effect-Invariant Mechanisms for Policy Generalization

Policy learning is an important component of many real-world learning systems. A major challenge in policy learning is how to adapt efficiently to unseen environments or tasks. Recently, it has been suggested to exploit invariant conditional distributions to learn models that generalize better to unseen environments. However, assuming invariance of entire conditional distributions (which we call full invariance) may be too strong of an assumption in practice. In this paper, we introduce a relaxation of full invariance called effect-invariance (e-invariance for short) and prove that it is sufficient, under suitable assumptions, for zero-shot policy generalization. We also discuss an extension that exploits e-invariance when we have a small sample from the test environment, enabling few-shot policy generalization. Our work does not assume an underlying causal graph or that the data are generated by a structural causal model; instead, we develop testing procedures to test e-invariance directly from data. We present empirical results using simulated data and a mobile health intervention dataset to demonstrate the effectiveness of our approach.

stat.ML↗
arXiv2022

Invariant Policy Learning: A Causal Perspective

Contextual bandit and reinforcement learning algorithms have been successfully used in various interactive learning systems such as online advertising, recommender systems, and dynamic pricing. However, they have yet to be widely adopted in high-stakes application domains, such as healthcare. One reason may be that existing approaches assume that the underlying mechanisms are static in the sense that they do not change over different environments. In many real-world systems, however, the mechanisms are subject to shifts across environments which may invalidate the static environment assumption. In this paper, we take a step toward tackling the problem of environmental shifts considering the framework of offline contextual bandits. We view the environmental shift problem through the lens of causality and propose multi-environment contextual bandits that allow for changes in the underlying mechanisms. We adopt the concept of invariance from the causality literature and introduce the notion of policy invariance. We argue that policy invariance is only relevant if unobserved variables are present and show that, in that case, an optimal invariant policy is guaranteed to generalize across environments under suitable assumptions. Our results establish concrete connections among causality, invariance, and contextual bandits.

cs.LG↗
arXiv2022

Exploiting Independent Instruments: Identification and Distribution Generalization

Instrumental variable models allow us to identify a causal function between covariates $X$ and a response $Y$, even in the presence of unobserved confounding. Most of the existing estimators assume that the error term in the response $Y$ and the hidden confounders are uncorrelated with the instruments $Z$. This is often motivated by a graphical separation, an argument that also justifies independence. Positing an independence restriction, however, leads to strictly stronger identifiability results. We connect to the existing literature in econometrics and provide a practical method called HSIC-X for exploiting independence that can be combined with any gradient-based learning procedure. We see that even in identifiable settings, taking into account higher moments may yield better finite sample results. Furthermore, we exploit the independence for distribution generalization. We prove that the proposed estimator is invariant to distributional shifts on the instruments and worst-case optimal whenever these shifts are sufficiently strong. These results hold even in the under-identified case where the instruments are not sufficiently rich to identify the causal function.

stat.ML↗
arXiv2022

Supervised Learning and Model Analysis with Compositional Data

The compositionality and sparsity of high-throughput sequencing data poses a challenge for regression and classification. However, in microbiome research in particular, conditional modeling is an essential tool to investigate relationships between phenotypes and the microbiome. Existing techniques are often inadequate: they either rely on extensions of the linear log-contrast model (which adjusts for compositionality, but is often unable to capture useful signals), or they are based on black-box machine learning methods (which may capture useful signals, but ignore compositionality in downstream analyses). We propose KernelBiome, a kernel-based nonparametric regression and classification framework for compositional data. It is tailored to sparse compositional data and is able to incorporate prior knowledge, such as phylogenetic structure. KernelBiome captures complex signals, including in the zero-structure, while automatically adapting model complexity. We demonstrate on par or improved predictive performance compared with state-of-the-art machine learning methods. Additionally, our framework provides two key advantages: (i) We propose two novel quantities to interpret contributions of individual components and prove that they consistently estimate average perturbation effects of the conditional mean, extending the interpretability of linear log-contrast models to nonparametric models. (ii) We show that the connection between kernels and distances aids interpretability and provides a data-driven embedding that can augment further analysis. Finally, we apply the KernelBiome framework to two public microbiome studies and illustrate the proposed model analysis. KernelBiome is available as an open-source Python package at https://github.com/shimenghuang/KernelBiome.

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