XpertAI: uncovering model strategies for sub-manifolds

In recent years, Explainable AI (XAI) methods have facilitated profound validation and knowledge extraction from ML models. While extensively studied for classification, few XAI solutions have addressed the challenges specific to regression models. In regression, explanations need to be precisely formulated to address specific user queries (e.g.\ distinguishing between `Why is the output above 0?' and `Why is the output above 50?'). They should furthermore reflect the model's behavior on the relevant data sub-manifold. In this paper, we introduce XpertAI, a framework that disentangles the prediction strategy into multiple range-specific sub-strategies and allows the formulation of precise queries about the model (the `explanandum') as a linear combination of those sub-strategies. XpertAI is formulated generally to work alongside popular XAI attribution techniques, based on occlusion, gradient integration, or reverse propagation. Qualitative and quantitative results, demonstrate the benefits of our approach.

Explaining Predictive Uncertainty by Exposing Second-Order Effects

Explainable AI has brought transparency into complex ML blackboxes, enabling, in particular, to identify which features these models use for their predictions. So far, the question of explaining predictive uncertainty, i.e. why a model 'doubts', has been scarcely studied. Our investigation reveals that predictive uncertainty is dominated by second-order effects, involving single features or product interactions between them. We contribute a new method for explaining predictive uncertainty based on these second-order effects. Computationally, our method reduces to a simple covariance computation over a collection of first-order explanations. Our method is generally applicable, allowing for turning common attribution techniques (LRP, Gradient x Input, etc.) into powerful second-order uncertainty explainers, which we call CovLRP, CovGI, etc. The accuracy of the explanations our method produces is demonstrated through systematic quantitative evaluations, and the overall usefulness of our method is demonstrated via two practical showcases.

Insightful analysis of historical sources at scales beyond human capabilities using unsupervised Machine Learning and XAI

Historical materials are abundant. Yet, piecing together how human knowledge has evolved and spread both diachronically and synchronically remains a challenge that can so far only be very selectively addressed. The vast volume of materials precludes comprehensive studies, given the restricted number of human specialists. However, as large amounts of historical materials are now available in digital form there is a promising opportunity for AI-assisted historical analysis. In this work, we take a pivotal step towards analyzing vast historical corpora by employing innovative machine learning (ML) techniques, enabling in-depth historical insights on a grand scale. Our study centers on the evolution of knowledge within the `Sacrobosco Collection' -- a digitized collection of 359 early modern printed editions of textbooks on astronomy used at European universities between 1472 and 1650 -- roughly 76,000 pages, many of which contain astronomic, computational tables. An ML based analysis of these tables helps to unveil important facets of the spatio-temporal evolution of knowledge and innovation in the field of mathematical astronomy in the period, as taught at European universities.

Towards Fixing Clever-Hans Predictors with Counterfactual Knowledge Distillation

This paper introduces a novel technique called counterfactual knowledge distillation (CFKD) to detect and remove reliance on confounders in deep learning models with the help of human expert feedback. Confounders are spurious features that models tend to rely on, which can result in unexpected errors in regulated or safety-critical domains. The paper highlights the benefit of CFKD in such domains and shows some advantages of counterfactual explanations over other types of explanations. We propose an experiment scheme to quantitatively evaluate the success of CFKD and different teachers that can give feedback to the model. We also introduce a new metric that is better correlated with true test performance than validation accuracy. The paper demonstrates the effectiveness of CFKD on synthetically augmented datasets and on real-world histopathological datasets.

Preemptively Pruning Clever-Hans Strategies in Deep Neural Networks

Explainable AI has become a popular tool for validating machine learning models. Mismatches between the explained model's decision strategy and the user's domain knowledge (e.g. Clever Hans effects) have also been recognized as a starting point for improving faulty models. However, it is less clear what to do when the user and the explanation agree. In this paper, we demonstrate that acceptance of explanations by the user is not a guarantee for a ML model to function well, in particular, some Clever Hans effects may remain undetected. Such hidden flaws of the model can nevertheless be mitigated, and we demonstrate this by contributing a new method, Explanation-Guided Exposure Minimization (EGEM), that premptively prunes variations in the ML model that have not been the subject of positive explanation feedback. Experiments on natural image data demonstrate that our approach leads to models that strongly reduce their reliance on hidden Clever Hans strategies, and consequently achieve higher accuracy on new data.

Explainable AI for Time Series via Virtual Inspection Layers

The field of eXplainable Artificial Intelligence (XAI) has greatly advanced in recent years, but progress has mainly been made in computer vision and natural language processing. For time series, where the input is often not interpretable, only limited research on XAI is available. In this work, we put forward a virtual inspection layer, that transforms the time series to an interpretable representation and allows to propagate relevance attributions to this representation via local XAI methods like layer-wise relevance propagation (LRP). In this way, we extend the applicability of a family of XAI methods to domains (e.g. speech) where the input is only interpretable after a transformation. Here, we focus on the Fourier transformation which is prominently applied in the interpretation of time series and LRP and refer to our method as DFT-LRP. We demonstrate the usefulness of DFT-LRP in various time series classification settings like audio and electronic health records. We showcase how DFT-LRP reveals differences in the classification strategies of models trained in different domains (e.g., time vs. frequency domain) or helps to discover how models act on spurious correlations in the data.

Disentangled Explanations of Neural Network Predictions by Finding Relevant Subspaces

Explainable AI transforms opaque decision strategies of ML models into explanations that are interpretable by the user, for example, identifying the contribution of each input feature to the prediction at hand. Such explanations, however, entangle the potentially multiple factors that enter into the overall complex decision strategy. We propose to disentangle explanations by finding relevant subspaces in activation space that can be mapped to more abstract human-understandable concepts and enable a joint attribution on concepts and input features. To automatically extract the desired representation, we propose new subspace analysis formulations that extend the principle of PCA and subspace analysis to explanations. These novel analyses, which we call principal relevant component analysis (PRCA) and disentangled relevant subspace analysis (DRSA), optimize relevance of projected activations rather than the more traditional variance or kurtosis. This enables a much stronger focus on subspaces that are truly relevant for the prediction and the explanation, in particular, ignoring activations or concepts to which the prediction model is invariant. Our approach is general enough to work alongside common attribution techniques such as Shapley Value, Integrated Gradients, or LRP. Our proposed methods show to be practically useful and compare favorably to the state of the art as demonstrated on benchmarks and three use cases.

Shortcomings of Top-Down Randomization-Based Sanity Checks for Evaluations of Deep Neural Network Explanations

While the evaluation of explanations is an important step towards trustworthy models, it needs to be done carefully, and the employed metrics need to be well-understood. Specifically model randomization testing is often overestimated and regarded as a sole criterion for selecting or discarding certain explanation methods. To address shortcomings of this test, we start by observing an experimental gap in the ranking of explanation methods between randomization-based sanity checks [1] and model output faithfulness measures (e.g. [25]). We identify limitations of model-randomization-based sanity checks for the purpose of evaluating explanations. Firstly, we show that uninformative attribution maps created with zero pixel-wise covariance easily achieve high scores in this type of checks. Secondly, we show that top-down model randomization preserves scales of forward pass activations with high probability. That is, channels with large activations have a high probility to contribute strongly to the output, even after randomization of the network on top of them. Hence, explanations after randomization can only be expected to differ to a certain extent. This explains the observed experimental gap. In summary, these results demonstrate the inadequacy of model-randomization-based sanity checks as a criterion to rank attribution methods.

XAI for Transformers: Better Explanations through Conservative Propagation

Transformers have become an important workhorse of machine learning, with numerous applications. This necessitates the development of reliable methods for increasing their transparency. Multiple interpretability methods, often based on gradient information, have been proposed. We show that the gradient in a Transformer reflects the function only locally, and thus fails to reliably identify the contribution of input features to the prediction. We identify Attention Heads and LayerNorm as main reasons for such unreliable explanations and propose a more stable way for propagation through these layers. Our proposal, which can be seen as a proper extension of the well-established LRP method to Transformers, is shown both theoretically and empirically to overcome the deficiency of a simple gradient-based approach, and achieves state-of-the-art explanation performance on a broad range of Transformer models and datasets.

Deep learning for surrogate modelling of 2D mantle convection

Traditionally, 1D models based on scaling laws have been used to parameterized convective heat transfer rocks in the interior of terrestrial planets like Earth, Mars, Mercury and Venus to tackle the computational bottleneck of high-fidelity forward runs in 2D or 3D. However, these are limited in the amount of physics they can model (e.g. depth dependent material properties) and predict only mean quantities such as the mean mantle temperature. We recently showed that feedforward neural networks (FNN) trained using a large number of 2D simulations can overcome this limitation and reliably predict the evolution of entire 1D laterally-averaged temperature profile in time for complex models [Agarwal et al. 2020]. We now extend that approach to predict the full 2D temperature field, which contains more information in the form of convection structures such as hot plumes and cold downwellings. Using a dataset of 10,525 two-dimensional simulations of the thermal evolution of the mantle of a Mars-like planet, we show that deep learning techniques can produce reliable parameterized surrogates (i.e. surrogates that predict state variables such as temperature based only on parameters) of the underlying partial differential equations. We first use convolutional autoencoders to compress the temperature fields by a factor of 142 and then use FNN and long-short term memory networks (LSTM) to predict the compressed fields. On average, the FNN predictions are 99.30% and the LSTM predictions are 99.22% accurate with respect to unseen simulations. Proper orthogonal decomposition (POD) of the LSTM and FNN predictions shows that despite a lower mean absolute relative accuracy, LSTMs capture the flow dynamics better than FNNs. When summed, the POD coefficients from FNN predictions and from LSTM predictions amount to 96.51% and 97.66% relative to the coefficients of the original simulations, respectively.