Research Papers

Graph Machine Learning (GML) has numerous applications, such as node/graph classification and link prediction, in real-world domains. Providing human-understandable explanations for GML models is a challenging yet fundamental task to foster their adoption, but validating explanations for link prediction models has received little attention. In this paper, we provide quantitative metrics to assess the quality of link prediction explanations, with or without ground-truth. State-of-the-art explainability methods for Graph Neural Networks are evaluated using these metrics. We discuss how underlying assumptions and technical details specific to the link prediction task, such as the choice of distance between node embeddings, can influence the quality of the explanations.

Deep learning (DL) models achieve remarkable performance in classification tasks. However, models with high complexity can not be used in many risk-sensitive applications unless a comprehensible explanation is presented. Explainable artificial intelligence (xAI) focuses on the research to explain the decision-making of AI systems like DL. We extend a recent method of Class Activation Maps (CAMs) which visualizes the importance of each feature of a data sample contributing to the classification. In this paper, we aggregate CAMs from multiple samples to show a global explanation of the classification for semantically structured data. The aggregation allows the analyst to make sophisticated assumptions and analyze them with further drill-down visualizations. Our visual representation for the global CAM illustrates the impact of each feature with a square glyph containing two indicators. The color of the square indicates the classification impact of this feature. The size of the filled square describes the variability of the impact between single samples. For interesting features that require further analysis, a detailed view is necessary that provides the distribution of these values. We propose an interactive histogram to filter samples and refine the CAM to show relevant samples only. Our approach allows an analyst to detect important features of high-dimensional data and derive adjustments to the AI model based on our global explanation visualization.

This empirical study proposes a novel methodology to measure users' perceived trust in an Explainable Artificial Intelligence (XAI) model. To do so, users' mental models are elicited using Fuzzy Cognitive Maps (FCMs). First, we exploit an interpretable Machine Learning (ML) model to classify suspected COVID-19 patients into positive or negative cases. Then, Medical Experts' (MEs) conduct a diagnostic decision-making task based on their knowledge and then prediction and interpretations provided by the XAI model. In order to evaluate the impact of interpretations on perceived trust, explanation satisfaction attributes are rated by MEs through a survey. Then, they are considered as FCM's concepts to determine their influences on each other and, ultimately, on the perceived trust. Moreover, to consider MEs' mental subjectivity, fuzzy linguistic variables are used to determine the strength of influences. After reaching the steady state of FCMs, a quantified value is obtained to measure the perceived trust of each ME. The results show that the quantified values can determine whether MEs trust or distrust the XAI model. We analyze this behavior by comparing the quantified values with MEs' performance in completing diagnostic tasks.

Scalable Concept Extraction in Industry 4.0

Andrés Felipe Posada-Moreno, Kai Müller, Florian Brillowski +3

The industry 4.0 is leveraging digital technologies and machine learning techniques to connect and optimize manufacturing processes. Central to this idea is the ability to transform raw data into human understandable knowledge for reliable data-driven decision-making. Convolutional Neural Networks (CNNs) have been instrumental in processing image data, yet, their ``black box'' nature complicates the understanding of their prediction process. In this context, recent advances in the field of eXplainable Artificial Intelligence (XAI) have proposed the extraction and localization of concepts, or which visual cues intervene on the prediction process of CNNs. This paper tackles the application of concept extraction (CE) methods to industry 4.0 scenarios. To this end, we modify a recently developed technique, ``Extracting Concepts with Local Aggregated Descriptors'' (ECLAD), improving its scalability. Specifically, we propose a novel procedure for calculating concept importance, utilizing a wrapper function designed for CNNs. This process is aimed at decreasing the number of times each image needs to be evaluated. Subsequently, we demonstrate the potential of CE methods, by applying them in three industrial use cases. We selected three representative use cases in the context of quality control for material design (tailored textiles), manufacturing (carbon fiber reinforcement), and maintenance (photovoltaic module inspection). In these examples, CE was able to successfully extract and locate concepts directly related to each task. This is, the visual cues related to each concept, coincided with what human experts would use to perform the task themselves, even when the visual cues were entangled between multiple classes. Through empirical results, we show that CE can be applied for understanding CNNs in an industrial context, giving useful insights that can relate to domain knowledge.

Many high-performing machine learning models are not interpretable. As they are increasingly used in decision scenarios that can critically affect individuals, it is necessary to develop tools to better understand their outputs. Popular explanation methods include contrastive explanations. However, they suffer several shortcomings, among others an insufficient incorporation of background knowledge, and a lack of interactivity. While (dialogue-like) interactivity is important to better communicate an explanation, background knowledge has the potential to significantly improve their quality, e.g., by adapting the explanation to the needs of the end-user. To close this gap, we present REASONX, an explanation tool based on Constraint Logic Programming (CLP). REASONX provides interactive contrastive explanations that can be augmented by background knowledge, and allows to operate under a setting of under-specified information, leading to increased flexibility in the provided explanations. REASONX computes factual and constrative decision rules, as well as closest constrative examples. It provides explanations for decision trees, which can be the ML models under analysis, or global/local surrogate models of any ML model. While the core part of REASONX is built on CLP, we also provide a program layer that allows to compute the explanations via Python, making the tool accessible to a wider audience. We illustrate the capability of REASONX on a synthetic data set, and on a a well-developed example in the credit domain. In both cases, we can show how REASONX can be flexibly used and tailored to the needs of the user.

In eXplainable Artificial Intelligence (XAI), counterfactual explanations are known to give simple, short, and comprehensible justifications for complex model decisions. However, we are yet to see more applied studies in which they are applied in real-world cases. To fill this gap, this study focuses on showing how counterfactuals are applied to employability-related problems which involve complex machine learning algorithms. For these use cases, we use real data obtained from a public Belgian employment institution (VDAB). The use cases presented go beyond the mere application of counterfactuals as explanations, showing how they can enhance decision support, comply with legal requirements, guide controlled changes, and analyze novel insights.

Many ethical frameworks require artificial intelligence (AI) systems to be explainable. Explainable AI (XAI) models are frequently tested for their adequacy in user studies. Since different people may have different explanatory needs, it is important that participant samples in user studies are large enough to represent the target population to enable generalizations. However, it is unclear to what extent XAI researchers reflect on and justify their sample sizes or avoid broad generalizations across people. We analyzed XAI user studies (n = 220) published between 2012 and 2022. Most studies did not offer rationales for their sample sizes. Moreover, most papers generalized their conclusions beyond their target population, and there was no evidence that broader conclusions in quantitative studies were correlated with larger samples. These methodological problems can impede evaluations of whether XAI systems implement the explainability called for in ethical frameworks. We outline principles for more inclusive XAI user studies.

Due to the model aging problem, Deep Neural Networks (DNNs) need updates to adjust them to new data distributions. The common practice leverages incremental learning (IL), e.g., Class-based Incremental Learning (CIL) that updates output labels, to update the model with new data and a limited number of old data. This avoids heavyweight training (from scratch) using conventional methods and saves storage space by reducing the number of old data to store. But it also leads to poor performance in fairness. In this paper, we show that CIL suffers both dataset and algorithm bias problems, and existing solutions can only partially solve the problem. We propose a novel framework, CILIATE, that fixes both dataset and algorithm bias in CIL. It features a novel differential analysis guided dataset and training refinement process that identifies unique and important samples overlooked by existing CIL and enforces the model to learn from them. Through this process, CILIATE improves the fairness of CIL by 17.03%, 22.46%, and 31.79% compared to state-of-the-art methods, iCaRL, BiC, and WA, respectively, based on our evaluation on three popular datasets and widely used ResNet models.

For an AI solution to evolve from a trained machine learning model into a production-ready AI system, many more things need to be considered than just the performance of the machine learning model. A production-ready AI system needs to be trustworthy, i.e. of high quality. But how to determine this in practice? For traditional software, ISO25000 and its predecessors have since long time been used to define and measure quality characteristics. Recently, quality models for AI systems, based on ISO25000, have been introduced. This paper applies one such quality model to a real-life case study: a deep learning platform for monitoring wildflowers. The paper presents three realistic scenarios sketching what it means to respectively use, extend and incrementally improve the deep learning platform for wildflower identification and counting. Next, it is shown how the quality model can be used as a structured dictionary to define quality requirements for data, model and software. Future work remains to extend the quality model with metrics, tools and best practices to aid AI engineering practitioners in implementing trustworthy AI systems.

The use of Shap scores has become widespread in Explainable AI. However, their computation is in general intractable, in particular when done with a black-box classifier, such as neural network. Recent research has unveiled classes of open-box Boolean Circuit classifiers for which Shap can be computed efficiently. We show how to transform binary neural networks into those circuits for efficient Shap computation.We use logic-based knowledge compilation techniques. The performance gain is huge, as we show in the light of our experiments.

GraphIX: Graph-based In silico XAI(explainable artificial intelligence) for drug repositioning from biopharmaceutical network

Atsuko Takagi, Mayumi Kamada, Eri Hamatani +2

Drug repositioning holds great promise because it can reduce the time and cost of new drug development. While drug repositioning can omit various R&D processes, confirming pharmacological effects on biomolecules is essential for application to new diseases. Biomedical explainability in a drug repositioning model can support appropriate insights in subsequent in-depth studies. However, the validity of the XAI methodology is still under debate, and the effectiveness of XAI in drug repositioning prediction applications remains unclear. In this study, we propose GraphIX, an explainable drug repositioning framework using biological networks, and quantitatively evaluate its explainability. GraphIX first learns the network weights and node features using a graph neural network from known drug indication and knowledge graph that consists of three types of nodes (but not given node type information): disease, drug, and protein. Analysis of the post-learning features showed that node types that were not known to the model beforehand are distinguished through the learning process based on the graph structure. From the learned weights and features, GraphIX then predicts the disease-drug association and calculates the contribution values of the nodes located in the neighborhood of the predicted disease and drug. We hypothesized that the neighboring protein node to which the model gave a high contribution is important in understanding the actual pharmacological effects. Quantitative evaluation of the validity of protein nodes' contribution using a real-world database showed that the high contribution proteins shown by GraphIX are reasonable as a mechanism of drug action. GraphIX is a framework for evidence-based drug discovery that can present to users new disease-drug associations and identify the protein important for understanding its pharmacological effects from a large and complex knowledge base.

Multivariate techniques and machine learning models have found numerous applications in High Energy Physics (HEP) research over many years. In recent times, AI models based on deep neural networks are becoming increasingly popular for many of these applications. However, neural networks are regarded as black boxes -- because of their high degree of complexity it is often quite difficult to quantitatively explain the output of a neural network by establishing a tractable input-output relationship and information propagation through the deep network layers. As explainable AI (xAI) methods are becoming more popular in recent years, we explore interpretability of AI models by examining an Interaction Network (IN) model designed to identify boosted $H\to b\bar{b}$ jets amid QCD background. We explore different quantitative methods to demonstrate how the classifier network makes its decision based on the inputs and how this information can be harnessed to reoptimize the model-making it simpler yet equally effective. We additionally illustrate the activity of hidden layers within the IN model as Neural Activation Pattern (NAP) diagrams. Our experiments suggest NAP diagrams reveal important information about how information is conveyed across the hidden layers of deep model. These insights can be useful to effective model reoptimization and hyperparameter tuning.