Graph transformers extend global self-attention to graph-structured data, achieving notable success in graph learning. Recently, random walk structural encoding (RWSE) has been found to further enhance their predictive power by encoding both structural and positional information into the edge representation. However, RWSE cannot always distinguish between edges that belong to different local graph patterns, which reduces its ability to capture the full structural complexity of graphs. This work introduces Simple Path Structural Encoding (SPSE), a novel method that utilizes simple path counts for edge encoding. We show theoretically and experimentally that SPSE overcomes the limitations of RWSE, providing a richer representation of graph structures, particularly for capturing local cyclic patterns. To make SPSE computationally tractable, we propose an efficient approximate algorithm for simple path counting. SPSE demonstrates significant performance improvements over RWSE on various benchmarks, including molecular and long-range graph datasets, achieving statistically significant gains in discriminative tasks. These results pose SPSE as a powerful edge encoding alternative for enhancing the expressivity of graph transformers.

Self-Explainable Graph Neural Networks (SE-GNNs) are popular explainable-by-design GNNs, but the properties and the limitations of their explanations are not well understood. Our first contribution fills this gap by formalizing the explanations extracted by SE-GNNs, referred to as Trivial Explanations (TEs), and comparing them to established notions of explanations, namely Prime Implicant (PI) and faithful explanations. Our analysis reveals that TEs match PI explanations for a restricted but significant family of tasks. In general, however, they can be less informative than PI explanations and are surprisingly misaligned with widely accepted notions of faithfulness. Although faithful and PI explanations are informative, they are intractable to find and we show that they can be prohibitively large. Motivated by this, we propose Dual-Channel GNNs that integrate a white-box rule extractor and a standard SE-GNN, adaptively combining both channels when the task benefits. Our experiments show that even a simple instantiation of Dual-Channel GNNs can recover succinct rules and perform on par or better than widely used SE-GNNs. Our code can be found in the supplementary material.

Recently, significant attention has been given to the idea of viewing relational databases as heterogeneous graphs, enabling the application of graph neural network (GNN) technology for predictive tasks. However, existing GNN methods struggle with the complexity of the heterogeneous graphs induced by databases with numerous tables and relations. Traditional approaches either consider all possible relational meta-paths, thus failing to scale with the number of relations, or rely on domain experts to identify relevant meta-paths. A recent solution does manage to learn informative meta-paths without expert supervision, but assumes that a node's class depends solely on the existence of a meta-path occurrence. In this work, we present a self-explainable heterogeneous GNN for relational data, that supports models in which class membership depends on aggregate information obtained from multiple occurrences of a meta-path. Experimental results show that in the context of relational databases, our approach effectively identifies informative meta-paths that faithfully capture the model's reasoning mechanisms. It significantly outperforms existing methods in both synthetic and real-world scenarios.

In this paper, we introduce PASTA (Perceptual Assessment System for explanaTion of Artificial intelligence), a novel framework for a human-centric evaluation of XAI techniques in computer vision. Our first key contribution is a human evaluation of XAI explanations on four diverse datasets (COCO, Pascal Parts, Cats Dogs Cars, and MonumAI) which constitutes the first large-scale benchmark dataset for XAI, with annotations at both the image and concept levels. This dataset allows for robust evaluation and comparison across various XAI methods. Our second major contribution is a data-based metric for assessing the interpretability of explanations. It mimics human preferences, based on a database of human evaluations of explanations in the PASTA-dataset. With its dataset and metric, the PASTA framework provides consistent and reliable comparisons between XAI techniques, in a way that is scalable but still aligned with human evaluations. Additionally, our benchmark allows for comparisons between explanations across different modalities, an aspect previously unaddressed. Our findings indicate that humans tend to prefer saliency maps over other explanation types. Moreover, we provide evidence that human assessments show a low correlation with existing XAI metrics that are numerically simulated by probing the model.

Algorithmic Recourse (AR) aims to provide users with actionable steps to overturn unfavourable decisions made by machine learning predictors. However, these actions often take time to implement (e.g., getting a degree can take years), and their effects may vary as the world evolves. Thus, it is natural to ask for recourse that remains valid in a dynamic environment. In this paper, we study the robustness of algorithmic recourse over time by casting the problem through the lens of causality. We demonstrate theoretically and empirically that (even robust) causal AR methods can fail over time except in the - unlikely - case that the world is stationary. Even more critically, unless the world is fully deterministic, counterfactual AR cannot be solved optimally. To account for this, we propose a simple yet effective algorithm for temporal AR that explicitly accounts for time. Our simulations on synthetic and realistic datasets show how considering time produces more resilient solutions to potential trends in the data distribution.

Structured output prediction problems are ubiquitous in machine learning. The prominent approach leverages neural networks as powerful feature extractors, otherwise assuming the independence of the outputs. These outputs, however, jointly encode an object, e.g. a path in a graph, and are therefore related through the structure underlying the output space. We discuss the semantic loss, which injects knowledge about such structure, defined symbolically, into training by minimizing the network's violation of such dependencies, steering the network towards predicting distributions satisfying the underlying structure. At the same time, it is agnostic to the arrangement of the symbols, and depends only on the semantics expressed thereby, while also enabling efficient end-to-end training and inference. We also discuss key improvements and applications of the semantic loss. One limitations of the semantic loss is that it does not exploit the association of every data point with certain features certifying its membership in a target class. We should therefore prefer minimum-entropy distributions over valid structures, which we obtain by additionally minimizing the neuro-symbolic entropy. We empirically demonstrate the benefits of this more refined formulation. Moreover, the semantic loss is designed to be modular and can be combined with both discriminative and generative neural models. This is illustrated by integrating it into generative adversarial networks, yielding constrained adversarial networks, a novel class of deep generative models able to efficiently synthesize complex objects obeying the structure of the underlying domain.

We explore the potential of Large Language Models (LLMs) to assist and potentially correct physicians in medical decision-making tasks. We evaluate several LLMs, including Meditron, Llama2, and Mistral, to analyze the ability of these models to interact effectively with physicians across different scenarios. We consider questions from PubMedQA and several tasks, ranging from binary (yes/no) responses to long answer generation, where the answer of the model is produced after an interaction with a physician. Our findings suggest that prompt design significantly influences the downstream accuracy of LLMs and that LLMs can provide valuable feedback to physicians, challenging incorrect diagnoses and contributing to more accurate decision-making. For example, when the physician is accurate 38% of the time, Mistral can produce the correct answer, improving accuracy up to 74% depending on the prompt being used, while Llama2 and Meditron models exhibit greater sensitivity to prompt choice. Our analysis also uncovers the challenges of ensuring that LLM-generated suggestions are pertinent and useful, emphasizing the need for further research in this area.

Algorithmic Recourse aims to provide actionable explanations, or recourse plans, to overturn potentially unfavourable decisions taken by automated machine learning models. In this paper, we propose an interaction paradigm based on a guided interaction pattern aimed at both eliciting the users' preferences and heading them toward effective recourse interventions. In a fictional task of money lending, we compare this approach with an exploratory interaction pattern based on a combination of alternative plans and the possibility of freely changing the configurations by the users themselves. Our results suggest that users may recognize that the guided interaction paradigm improves efficiency. However, they also feel less freedom to experiment with "what-if" scenarios. Nevertheless, the time spent on the purely exploratory interface tends to be perceived as a lack of efficiency, which reduces attractiveness, perspicuity, and dependability. Conversely, for the guided interface, more time on the interface seems to increase its attractiveness, perspicuity, and dependability while not impacting the perceived efficiency. That might suggest that this type of interfaces should combine these two approaches by trying to support exploratory behavior while gently pushing toward a guided effective solution.

Large Language Models (LLMs) demonstrate an impressive capacity to recall a vast range of common factual knowledge information. However, unravelling the underlying reasoning of LLMs and explaining their internal mechanisms of exploiting this factual knowledge remain active areas of investigation. Our work analyzes the factual knowledge encoded in the latent representation of LLMs when prompted to assess the truthfulness of factual claims. We propose an end-to-end framework that jointly decodes the factual knowledge embedded in the latent space of LLMs from a vector space to a set of ground predicates and represents its evolution across the layers using a temporal knowledge graph. Our framework relies on the technique of activation patching which intervenes in the inference computation of a model by dynamically altering its latent representations. Consequently, we neither rely on external models nor training processes. We showcase our framework with local and global interpretability analyses using two claim verification datasets: FEVER and CLIMATE-FEVER. The local interpretability analysis exposes different latent errors from representation to multi-hop reasoning errors. On the other hand, the global analysis uncovered patterns in the underlying evolution of the model's factual knowledge (e.g., store-and-seek factual information). By enabling graph-based analyses of the latent representations, this work represents a step towards the mechanistic interpretability of LLMs.

There is increasing interest in developing AIs for assisting human decision-making in high-stakes tasks, such as medical diagnosis, for the purpose of improving decision quality and reducing cognitive strain. Mainstream approaches team up an expert with a machine learning model to which safer decisions are offloaded, thus letting the former focus on cases that demand their attention. his separation of responsibilities setup, however, is inadequate for high-stakes scenarios. On the one hand, the expert may end up over-relying on the machine's decisions due to anchoring bias, thus losing the human oversight that is increasingly being required by regulatory agencies to ensure trustworthy AI. On the other hand, the expert is left entirely unassisted on the (typically hardest) decisions on which the model abstained. As a remedy, we introduce learning to guide (LTG), an alternative framework in which - rather than taking control from the human expert - the machine provides guidance useful for decision making, and the human is entirely responsible for coming up with a decision. In order to ensure guidance is interpretable} and task-specific, we develop SLOG, an approach for turning any vision-language model into a capable generator of textual guidance by leveraging a modicum of human feedback. Our empirical evaluation highlights the promise of \method on a challenging, real-world medical diagnosis task.