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Synergistic drug combinations provide huge potentials to enhance therapeutic efficacy and to reduce adverse reactions. However, effective and synergistic drug combination prediction remains an open question because of the unknown causal…

Graph neural networks (GNNs) have achieved state-of-the-art results in computer vision and medical image classification tasks by capturing structural dependencies across data instances. However, their decision-making remains largely opaque,…

Graph Neural Networks (GNNs) have achieved remarkable performance in a wide range of graph-related learning tasks. However, explaining their predictions remains a challenging problem, especially due to the mismatch between the graphs used…

Graph Neural Networks (GNNs) have shown great ability in modeling graph-structured data for various domains. However, GNNs are known as black-box models that lack interpretability. Without understanding their inner working, we cannot fully…

Graph neural networks (GNNs) have been extensively developed for graph representation learning in various application domains. However, similar to all other neural networks models, GNNs suffer from the black-box problem as people cannot…

There has recently been a surge of work in explanatory artificial intelligence (XAI). This research area tackles the important problem that complex machines and algorithms often cannot provide insights into their behavior and thought…

Generative Flow Networks (GFlowNets) have been introduced as a method to sample a diverse set of candidates in an active learning context, with a training objective that makes them approximately sample in proportion to a given reward…

Deep neural networks (DNNs) achieve state-of-the-art performance on many tasks, but this often requires increasingly larger model sizes, which in turn leads to more complex internal representations. Explainability techniques (XAI) have made…

Following a fast initial breakthrough in graph based learning, Graph Neural Networks (GNNs) have reached a widespread application in many science and engineering fields, prompting the need for methods to understand their decision process.…

Web-based platforms are becoming a primary channel for psychological support, yet most LLM-driven chatbots remain opaque, single-stage, and weakly grounded in established therapeutic practice, limiting their usefulness for web applications…

Efficiently identifying the right trajectories for training remains an open problem in GFlowNets. To address this, it is essential to prioritize exploration in regions of the state space where the reward distribution has not been…

Graph regression is a fundamental task that has gained significant attention in various graph learning tasks. However, the inference process is often not easily interpretable. Current explanation techniques are limited to understanding…

The widespread deployment of Graph Neural Networks (GNNs) sparks significant interest in their explainability, which plays a vital role in model auditing and ensuring trustworthy graph learning. The objective of GNN explainability is to…

Generative flow networks (GFlowNets), as an emerging technique, can be used as an alternative to reinforcement learning for exploratory control tasks. GFlowNet aims to generate distribution proportional to the rewards over terminating…

Graph Neural Networks (GNNs) have become increasingly ubiquitous in numerous applications and systems, necessitating explanations of their predictions, especially when making critical decisions. However, explaining GNNs is challenging due…

Last years have been characterized by an upsurge of opaque automatic decision support systems, such as Deep Neural Networks (DNNs). Although they have great generalization and prediction skills, their functioning does not allow obtaining…

Graph Neural Networks (GNNs) have advanced significantly in handling graph-structured data, but a comprehensive framework for evaluating explainability remains lacking. Existing evaluation frameworks primarily involve post-hoc explanations,…

Deep learning methods are achieving ever-increasing performance on many artificial intelligence tasks. A major limitation of deep models is that they are not amenable to interpretability. This limitation can be circumvented by developing…

Graph Neural Networks (GNNs) have emerged as an efficient alternative to convolutional approaches for vision tasks such as image classification, leveraging patch-based representations instead of raw pixels. These methods construct graphs…

Graph neural networks (GNNs) have recently exploded in popularity thanks to their broad applicability to graph-related problems such as quantum chemistry, drug discovery, and high energy physics. However, meeting demand for novel GNN models…