shapiq: Shapley Interactions for Machine Learning

Originally rooted in game theory, the Shapley Value (SV) has recently become an important tool in machine learning research. Perhaps most notably, it is used for feature attribution and data valuation in explainable artificial intelligence. Shapley Interactions (SIs) naturally extend the SV and address its limitations by assigning joint contributions to groups of entities, which enhance understanding of black box machine learning models. Due to the exponential complexity of computing SVs and SIs, various methods have been proposed that exploit structural assumptions or yield probabilistic estimates given limited resources. In this work, we introduce shapiq, an open-source Python package that unifies state-of-the-art algorithms to efficiently compute SVs and any-order SIs in an application-agnostic framework. Moreover, it includes a benchmarking suite containing 11 machine learning applications of SIs with pre-computed games and ground-truth values to systematically assess computational performance across domains. For practitioners, shapiq is able to explain and visualize any-order feature interactions in predictions of models, including vision transformers, language models, as well as XGBoost and LightGBM with TreeSHAP-IQ. With shapiq, we extend shap beyond feature attributions and consolidate the application of SVs and SIs in machine learning that facilitates future research. The source code and documentation are available at https://github.com/mmschlk/shapiq.

CUQ-GNN: Committee-based Graph Uncertainty Quantification using Posterior Networks

In this work, we study the influence of domain-specific characteristics when defining a meaningful notion of predictive uncertainty on graph data. Previously, the so-called Graph Posterior Network (GPN) model has been proposed to quantify uncertainty in node classification tasks. Given a graph, it uses Normalizing Flows (NFs) to estimate class densities for each node independently and converts those densities into Dirichlet pseudo-counts, which are then dispersed through the graph using the personalized Page-Rank algorithm. The architecture of GPNs is motivated by a set of three axioms on the properties of its uncertainty estimates. We show that those axioms are not always satisfied in practice and therefore propose the family of Committe-based Uncertainty Quantification Graph Neural Networks (CUQ-GNNs), which combine standard Graph Neural Networks with the NF-based uncertainty estimation of Posterior Networks (PostNets). This approach adapts more flexibly to domain-specific demands on the properties of uncertainty estimates. We compare CUQ-GNN against GPN and other uncertainty quantification approaches on common node classification benchmarks and show that it is effective at producing useful uncertainty estimates.

Problem Solving Through Human-AI Preference-Based Cooperation

While there is a widespread belief that artificial general intelligence (AGI) -- or even superhuman AI -- is imminent, complex problems in expert domains are far from being solved. We argue that such problems require human-AI cooperation and that the current state of the art in generative AI is unable to play the role of a reliable partner due to a multitude of shortcomings, including inability to keep track of a complex solution artifact (e.g., a software program), limited support for versatile human preference expression and lack of adapting to human preference in an interactive setting. To address these challenges, we propose HAI-Co2, a novel human-AI co-construction framework. We formalize HAI-Co2 and discuss the difficult open research problems that it faces. Finally, we present a case study of HAI-Co2 and demonstrate its efficacy compared to monolithic generative AI models.

Probabilistic Scoring Lists for Interpretable Machine Learning

A scoring system is a simple decision model that checks a set of features, adds a certain number of points to a total score for each feature that is satisfied, and finally makes a decision by comparing the total score to a threshold. Scoring systems have a long history of active use in safety-critical domains such as healthcare and justice, where they provide guidance for making objective and accurate decisions. Given their genuine interpretability, the idea of learning scoring systems from data is obviously appealing from the perspective of explainable AI. In this paper, we propose a practically motivated extension of scoring systems called probabilistic scoring lists (PSL), as well as a method for learning PSLs from data. Instead of making a deterministic decision, a PSL represents uncertainty in the form of probability distributions, or, more generally, probability intervals. Moreover, in the spirit of decision lists, a PSL evaluates features one by one and stops as soon as a decision can be made with enough confidence. To evaluate our approach, we conduct a case study in the medical domain.

Pairwise Difference Learning for Classification

Pairwise difference learning (PDL) has recently been introduced as a new meta-learning technique for regression. Instead of learning a mapping from instances to outcomes in the standard way, the key idea is to learn a function that takes two instances as input and predicts the difference between the respective outcomes. Given a function of this kind, predictions for a query instance are derived from every training example and then averaged. This paper extends PDL toward the task of classification and proposes a meta-learning technique for inducing a PDL classifier by solving a suitably defined (binary) classification problem on a paired version of the original training data. We analyze the performance of the PDL classifier in a large-scale empirical study and find that it outperforms state-of-the-art methods in terms of prediction performance. Last but not least, we provide an easy-to-use and publicly available implementation of PDL in a Python package.

ALPBench: A Benchmark for Active Learning Pipelines on Tabular Data

In settings where only a budgeted amount of labeled data can be afforded, active learning seeks to devise query strategies for selecting the most informative data points to be labeled, aiming to enhance learning algorithms' efficiency and performance. Numerous such query strategies have been proposed and compared in the active learning literature. However, the community still lacks standardized benchmarks for comparing the performance of different query strategies. This particularly holds for the combination of query strategies with different learning algorithms into active learning pipelines and examining the impact of the learning algorithm choice. To close this gap, we propose ALPBench, which facilitates the specification, execution, and performance monitoring of active learning pipelines. It has built-in measures to ensure evaluations are done reproducibly, saving exact dataset splits and hyperparameter settings of used algorithms. In total, ALPBench consists of 86 real-world tabular classification datasets and 5 active learning settings, yielding 430 active learning problems. To demonstrate its usefulness and broad compatibility with various learning algorithms and query strategies, we conduct an exemplary study evaluating 9 query strategies paired with 8 learning algorithms in 2 different settings. We provide ALPBench here: https://github.com/ValentinMargraf/ActiveLearningPipelines.

OCALM: Object-Centric Assessment with Language Models

Properly defining a reward signal to efficiently train a reinforcement learning (RL) agent is a challenging task. Designing balanced objective functions from which a desired behavior can emerge requires expert knowledge, especially for complex environments. Learning rewards from human feedback or using large language models (LLMs) to directly provide rewards are promising alternatives, allowing non-experts to specify goals for the agent. However, black-box reward models make it difficult to debug the reward. In this work, we propose Object-Centric Assessment with Language Models (OCALM) to derive inherently interpretable reward functions for RL agents from natural language task descriptions. OCALM uses the extensive world-knowledge of LLMs while leveraging the object-centric nature common to many environments to derive reward functions focused on relational concepts, providing RL agents with the ability to derive policies from task descriptions.

Linear Opinion Pooling for Uncertainty Quantification on Graphs

We address the problem of uncertainty quantification for graph-structured data, or, more specifically, the problem to quantify the predictive uncertainty in (semi-supervised) node classification. Key questions in this regard concern the distinction between two different types of uncertainty, aleatoric and epistemic, and how to support uncertainty quantification by leveraging the structural information provided by the graph topology. Challenging assumptions and postulates of state-of-the-art methods, we propose a novel approach that represents (epistemic) uncertainty in terms of mixtures of Dirichlet distributions and refers to the established principle of linear opinion pooling for propagating information between neighbored nodes in the graph. The effectiveness of this approach is demonstrated in a series of experiments on a variety of graph-structured datasets.

Label-wise Aleatoric and Epistemic Uncertainty Quantification

We present a novel approach to uncertainty quantification in classification tasks based on label-wise decomposition of uncertainty measures. This label-wise perspective allows uncertainty to be quantified at the individual class level, thereby improving cost-sensitive decision-making and helping understand the sources of uncertainty. Furthermore, it allows to define total, aleatoric, and epistemic uncertainty on the basis of non-categorical measures such as variance, going beyond common entropy-based measures. In particular, variance-based measures address some of the limitations associated with established methods that have recently been discussed in the literature. We show that our proposed measures adhere to a number of desirable properties. Through empirical evaluation on a variety of benchmark data sets -- including applications in the medical domain where accurate uncertainty quantification is crucial -- we establish the effectiveness of label-wise uncertainty quantification.

Inverse Constitutional AI: Compressing Preferences into Principles

Feedback data plays an important role in fine-tuning and evaluating state-of-the-art AI models. Often pairwise text preferences are used: given two texts, human (or AI) annotators select the "better" one. Such feedback data is widely used to align models to human preferences (e.g., reinforcement learning from human feedback), or to rank models according to human preferences (e.g., Chatbot Arena). Despite its wide-spread use, prior work has demonstrated that human-annotated pairwise text preference data often exhibits unintended biases. For example, human annotators have been shown to prefer assertive over truthful texts in certain contexts. Models trained or evaluated on this data may implicitly encode these biases in a manner hard to identify. In this paper, we formulate the interpretation of existing pairwise text preference data as a compression task: the Inverse Constitutional AI (ICAI) problem. In constitutional AI, a set of principles (or constitution) is used to provide feedback and fine-tune AI models. The ICAI problem inverts this process: given a dataset of feedback, we aim to extract a constitution that best enables a large language model (LLM) to reconstruct the original annotations. We propose a corresponding initial ICAI algorithm and validate its generated constitutions quantitatively based on reconstructed annotations. Generated constitutions have many potential use-cases -- they may help identify undesirable biases, scale feedback to unseen data or assist with adapting LLMs to individual user preferences. We demonstrate our approach on a variety of datasets: (a) synthetic feedback datasets with known underlying principles; (b) the AlpacaEval dataset of cross-annotated human feedback; and (c) the crowdsourced Chatbot Arena data set. We release the code for our algorithm and experiments at https://github.com/rdnfn/icai .