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The interpretability of model has become one of the obstacles to its wide application in the high-stake fields. The usual way to obtain interpretability is to build a black-box first and then explain it using the post-hoc methods. However,…

Graph Neural Networks (GNNs) are effective for node classification in graph-structured data, but they lack explainability, especially at the global level. Current research mainly utilizes subgraphs of the input as local explanations or…

Despite the recent progress in Graph Neural Networks (GNNs), it remains challenging to explain the predictions made by GNNs. Existing explanation methods mainly focus on post-hoc explanations where another explanatory model is employed to…

Graph Neural Network (GNN) has achieved state-of-the-art performance in various high-stake prediction tasks, but multiple layers of aggregations on graphs with irregular structures make GNN a less interpretable model. Prior methods use…

Retrieval-augmented generation (RAG) and its graph-based extensions (GraphRAG) are effective paradigms for improving large language model (LLM) reasoning by grounding generation in external knowledge. However, most existing RAG and GraphRAG…

Masked graph autoencoder (MGAE) has emerged as a promising self-supervised graph pre-training (SGP) paradigm due to its simplicity and effectiveness. However, existing efforts perform the mask-then-reconstruct operation in the raw data…

Rationale is defined as a subset of input features that best explains or supports the prediction by machine learning models. Rationale identification has improved the generalizability and interpretability of neural networks on vision and…

Graph Neural Networks (GNNs) have shown remarkable success in molecular tasks, yet their interpretability remains challenging. Traditional model-level explanation methods like XGNN and GNNInterpreter often fail to identify valid…

Counterfactual explanations promote explainability in machine learning models by answering the question "how should an input instance be perturbed to obtain a desired predicted label?". The comparison of this instance before and after…

Explainability is crucial for probing graph neural networks (GNNs), answering questions like "Why the GNN model makes a certain prediction?". Feature attribution is a prevalent technique of highlighting the explanatory subgraph in the input…

Modern learning algorithms excel at producing accurate but complex models of the data. However, deploying such models in the real-world requires extra care: we must ensure their reliability, robustness, and absence of undesired biases. This…

Explaining the predictions of a deep neural network is a nontrivial task, yet high-quality explanations for predictions are often a prerequisite for practitioners to trust these models. Counterfactual explanations aim to explain predictions…

Graph Retrieval-Augmented Generation (GraphRAG) has emerged as a promising paradigm that organizes external knowledge into structured graphs of entities and relations, enabling large language models (LLMs) to perform complex reasoning…

Post-hoc explanation methods are used with the intent of providing insights about neural networks and are sometimes said to help engender trust in their outputs. However, popular explanations methods have been found to be fragile to minor…

Retrieval-Augmented Generation (RAG) utilizes external knowledge to augment Large Language Models' (LLMs) reliability. For flexibility, agentic RAG employs autonomous, multi-round retrieval and reasoning to resolve queries. Although recent…

Node representation learning in a network is an important machine learning technique for encoding relational information in a continuous vector space while preserving the inherent properties and structures of the network. Recently,…

Predictions made by graph neural networks (GNNs) usually lack interpretability due to their complex computational behavior and the abstract nature of graphs. In an attempt to tackle this, many GNN explanation methods have emerged. Their…

Graph Neural Networks (GNNs) have shown remarkable success across various scientific fields, yet their adoption in critical decision-making is often hindered by a lack of interpretability. Recently, intrinsically interpretable GNNs have…

Self-evolving language-model agents must decide what to learn next and how to preserve what they have learned across iterations. Existing systems typically carry this cross-iteration knowledge as natural-language feedback, flat episodic…

We present a novel approach to tackle explainability of deep graph networks in the context of molecule property prediction tasks, named MEG (Molecular Explanation Generator). We generate informative counterfactual explanations for a…