Understanding why a model makes a certain prediction can be as crucial as the prediction's accuracy in many applications. However, the highest accuracy for large modern datasets is often achieved by complex models that even experts struggle to interpret, such as ensemble or deep learning models, creating a tension between accuracy and interpretability. In response, various methods have recently been proposed to help users interpret the predictions of complex models, but it is often unclear how these methods are related and when one method is preferable over another. To address this problem, we present a unified framework for interpreting predictions, SHAP (SHapley Additive exPlanations). SHAP assigns each feature an importance value for a particular prediction. Its novel components include: (1) the identification of a new class of additive feature importance measures, and (2) theoretical results showing there is a unique solution in this class with a set of desirable properties. The new class unifies six existing methods, notable because several recent methods in the class lack the proposed desirable properties. Based on insights from this unification, we present new methods that show improved computational performance and/or better consistency with human intuition than previous approaches.

Most recent research hasaddressed thisby focusing onlocal interpretability, which explains a model's individual predictions (e.g., the role of each feature in a patient's diagnosis) [25, 30, 34, 38]. Twospecial cases areS = andS = D, which respectively correspond to the mean prediction f (x ) = E[f(X)] and the full model predictionfD(x) = f(x).

This paper investigates the problem of fairly trading off between payoff and model rewards in collaborative machine learning (ML) where parties aggregate their datasets together to obtain improved ML models over that of each party. Supposing parties can afford the optimal model trained on the aggregated dataset, we propose an allocation scheme that distributes the payoff fairly. Notably, the same scheme can be derived from two different approaches based on (a) desirable properties of the parties' payoffs or (b) that of the underlying payoff flows from one party to another. While the former is conceptually simpler, the latter can be used to handle the practical constraint on the budgets of parties. In particular, we propose desirable properties for achieving a fair adjustment of the payoff flows that can trade off between the model reward's performance and the payoff reward. We empirically demonstrate that our proposed scheme is a sensible solution in several scenarios of collaborative ML with different budget constraints.

Shapley values underlie one of the most popular model-agnostic methods within explainable artificial intelligence. These values are designed to attribute the difference between a model's prediction and an average baseline to the different features used as input to the model. Being based on solid game-theoretic principles, Shapley values uniquely satisfy several desirable properties, which is why they are increasingly used to explain the predictions of possibly complex and highly non-linear machine learning models. Shapley values are well calibrated to a user's intuition when features are independent, but may lead to undesirable, counterintuitive explanations when the independence assumption is violated. In this paper, we propose a novel framework for computing Shapley values that generalizes recent work that aims to circumvent the independence assumption. By employing Pearl's do-calculus, we show how these `causal' Shapley values can be derived for general causal graphs without sacrificing any of their desirable properties. Moreover, causal Shapley values enable us to separate the contribution of direct and indirect effects. We provide a practical implementation for computing causal Shapley values based on causal chain graphs when only partial information is available and illustrate their utility on a real-world example.

Models recently used in the literature proving residual networks (ResNets) are better than linear predictors are actually different from standard ResNets that have been widely used in computer vision. In addition to the assumptions such as scalar-valued output or single residual block, the models fundamentally considered in the literature have no nonlinearities at the final residual representation that feeds into the final affine layer. To codify such a difference in nonlinearities and reveal a linear estimation property, we define ResNEsts, i.e., Residual Nonlinear Estimators, by simply dropping nonlinearities at the last residual representation from standard ResNets. We show that wide ResNEsts with bottleneck blocks can always guarantee a very desirable training property that standard ResNets aim to achieve, i.e., adding more blocks does not decrease performance given the same set of basis elements. To prove that, we first recognize ResNEsts are basis function models that are limited by a coupling problem in basis learning and linear prediction.

Homophily is a graph property describing the tendency of edges to connect similar nodes; the opposite is called heterophily. It is often believed that heterophilous graphs are challenging for standard message-passing graph neural networks (GNNs), and much effort has been put into developing efficient methods for this setting. However, there is no universally agreed-upon measure of homophily in the literature. In this work, we show that commonly used homophily measures have critical drawbacks preventing the comparison of homophily levels across different datasets. For this, we formalize desirable properties for a proper homophily measure and verify which measures satisfy which properties.

Understanding why a model makes a certain prediction can be as crucial as the prediction's accuracy in many applications. However, the highest accuracy for large modern datasets is often achieved by complex models that even experts struggle to interpret, such as ensemble or deep learning models, creating a tension between accuracy and interpretability. In response, various methods have recently been proposed to help users interpret the predictions of complex models, but it is often unclear how these methods are related and when one method is preferable over another. To address this problem, we present a unified framework for interpreting predictions, SHAP (SHapley Additive exPlanations). SHAP assigns each feature an importance value for a particular prediction. Its novel components include: (1) the identification of a new class of additive feature importance measures, and (2) theoretical results showing there is a unique solution in this class with a set of desirable properties. The new class unifies six existing methods, notable because several recent methods in the class lack the proposed desirable properties. Based on insights from this unification, we present new methods that show improved computational performance and/or better consistency with human intuition than previous approaches.

By closely mimicking the real-world process of designing new molecules, we show that our model: 1. Is able to generate a wide range of molecules not seen in the training data; 2.

In particular, due to the desirable axiomatic properties, several Shapley value approximation methods have been proposed.