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Predicting drug side-effects before they occur is a key task in keeping the number of drug-related hospitalizations low and to improve drug discovery processes. Automatic predictors of side-effects generally are not able to process the…

Machine Learning · Statistics 2022-12-01 Pietro Bongini , Elisa Messori , Niccolò Pancino , Monica Bianchini

Graph retrieval-augmented generation (GraphRAG) has emerged as a powerful paradigm for enhancing large language models (LLMs) with external knowledge. It leverages graphs to model the hierarchical structure between specific concepts,…

Computation and Language · Computer Science 2026-02-24 Zhishang Xiang , Chuanjie Wu , Qinggang Zhang , Shengyuan Chen , Zijin Hong , Xiao Huang , Jinsong Su

Graph-based retrieval-augmented generation (RAG) enriches large language models (LLMs) with external knowledge for long-context understanding and multi-hop reasoning, but existing methods face a granularity dilemma: fine-grained…

Computation and Language · Computer Science 2025-09-26 Yaxiong Wu , Jianyuan Bo , Yongyue Zhang , Sheng Liang , Yong Liu

Post-hoc explainability methods aim to clarify predictions of black-box machine learning models. However, it is still largely unclear how well users comprehend the provided explanations and whether these increase the users ability to…

Machine Learning · Computer Science 2023-09-22 Anahid Jalali , Bernhard Haslhofer , Simone Kriglstein , Andreas Rauber

To verify and validate networks, it is essential to gain insight into their decisions, limitations as well as possible shortcomings of training data. In this work, we propose a post-hoc, optimization based visual explanation method, which…

Computer Vision and Pattern Recognition · Computer Science 2019-08-08 Jörg Wagner , Jan Mathias Köhler , Tobias Gindele , Leon Hetzel , Jakob Thaddäus Wiedemer , Sven Behnke

With the rapid deployment of graph neural networks (GNNs) based techniques into a wide range of applications such as link prediction, node classification, and graph classification the explainability of GNNs has become an indispensable…

Machine Learning · Computer Science 2023-01-03 Yiqiao Li , Jianlong Zhou , Boyuan Zheng , Fang Chen

Despite the recent development in the topic of explainable AI/ML for image and text data, the majority of current solutions are not suitable to explain the prediction of neural network models when the datasets are tabular and their features…

Machine Learning · Computer Science 2020-10-27 Thai Le , Suhang Wang , Dongwon Lee

This paper introduces layout-aware graph modeling for multimodal RAG. Different from traditional RAG methods that mostly deal with flat text chunks, the proposed method takes into account the relationship of multimodalities by using a graph…

Computation and Language · Computer Science 2025-03-10 Jeff Yang , Duy-Khanh Vu , Minh-Tien Nguyen , Xuan-Quang Nguyen , Linh Nguyen , Hung Le

Recent advances in search-augmented large reasoning models (LRMs) enable the retrieval of external knowledge to reduce hallucinations in multistep reasoning. However, their ability to operate on graph-structured data, prevalent in domains…

Computation and Language · Computer Science 2026-01-14 Jiajin Liu , Yuanfu Sun , Dongzhe Fan , Qiaoyu Tan

Despite the Graph Neural Networks' (GNNs) proficiency in analyzing graph data, achieving high-accuracy and interpretable predictions remains challenging. Existing GNN interpreters typically provide post-hoc explanations disjointed from…

Machine Learning · Computer Science 2024-07-26 Zhenhua Huang , Kunhao Li , Shaojie Wang , Zhaohong Jia , Wentao Zhu , Sharad Mehrotra

Uncovering rationales behind predictions of graph neural networks (GNNs) has received increasing attention over the years. Existing literature mainly focus on selecting a subgraph, through combinatorial optimization, to provide faithful…

Machine Learning · Computer Science 2023-03-07 Wenqian Li , Yinchuan Li , Zhigang Li , Jianye Hao , Yan Pang

Ante-hoc interpretability has become the holy grail of explainable artificial intelligence for high-stakes domains such as healthcare; however, this notion is elusive, lacks a widely-accepted definition and depends on the operational…

Machine Learning · Computer Science 2023-07-11 Kacper Sokol , Julia E. Vogt

Reasoning-acting frameworks enhance large language models (LLMs) by interleaving reasoning with actions for dynamic information acquisition. However, extending this paradigm to graph learning remains underexplored. Graph data is inherently…

Artificial Intelligence · Computer Science 2026-05-12 Xingtong Yu , Zhongwei Kuai , Chang Zhou , Xuanting Xie , Renhe Jiang , Xikun Zhang , Hong Cheng , Xinming Zhang , Yuan Fang

Graph-based retrieval-augmented generation (RAG) methods, typically built on knowledge graphs (KGs) with binary relational facts, have shown promise in multi-hop open-domain QA. However, their rigid retrieval schemes and dense similarity…

Computation and Language · Computer Science 2026-02-17 Wen-Sheng Lien , Yu-Kai Chan , Hao-Lung Hsiao , Bo-Kai Ruan , Meng-Fen Chiang , Chien-An Chen , Yi-Ren Yeh , Hong-Han Shuai

This study proposes an innovative explainable predictive quality analytics solution to facilitate data-driven decision-making for process planning in manufacturing by combining process mining, machine learning, and explainable artificial…

Machine Learning · Computer Science 2021-06-11 Nijat Mehdiyev , Peter Fettke

Recent advances in machine learning have led to a surge in adoption of neural networks for various tasks, but lack of interpretability remains an issue for many others in which an understanding of the features influencing the prediction is…

Graph neural networks have demonstrated remarkable success in predicting molecular properties by leveraging the rich structural information encoded in molecular graphs. However, their black-box nature reduces interpretability, which limits…

Machine Learning · Computer Science 2025-08-22 Sebastian Musiał , Bartosz Zieliński , Tomasz Danel

Existing rule-based explanations for Graph Neural Networks (GNNs) provide global interpretability but often optimize and assess fidelity in an intermediate, uninterpretable concept space, overlooking grounding quality for end users in the…

Machine Learning · Computer Science 2026-03-18 Chuqin Geng , Ziyu Zhao , Zhaoyue Wang , Haolin Ye , Yuhe Jiang , Xujie Si

Despite the promise of Retrieval-Augmented Generation in grounding Multimodal Large Language Models with external knowledge, the transition to extensive contexts often leads to significant attention dilution and reasoning hallucinations.…

Computation and Language · Computer Science 2026-03-10 Junming Liu , Yuqi Li , Shiping Wen , Zhigang Zeng , Tingwen Huang

Graph Neural Networks (GNNs) have achieved remarkable success in graph-based learning by propagating information among neighbor nodes via predefined aggregation mechanisms. However, such fixed schemes often suffer from two key limitations.…

Computation and Language · Computer Science 2025-10-21 Minghao Guo , Xi Zhu , Haochen Xue , Chong Zhang , Shuhang Lin , Jingyuan Huang , Ziyi Ye , Yongfeng Zhang