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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…

定量方法 · 定量生物学 2023-08-24 Zehao Dong , Heming Zhang , Yixin Chen , Philip R. O. Payne , Fuhai Li

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,…

机器学习 · 计算机科学 2025-08-15 Prajit Sengupta , Islem Rekik

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…

机器学习 · 计算机科学 2025-08-05 Zhuomin Chen , Jingchao Ni , Hojat Allah Salehi , Xu Zheng , Dongsheng Luo

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…

机器学习 · 计算机科学 2022-10-06 Enyan Dai , Suhang Wang

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…

机器学习 · 计算机科学 2022-03-18 Peibo Li , Yixing Yang , Maurice Pagnucco , Yang Song

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…

人工智能 · 计算机科学 2019-02-05 Leilani H. Gilpin , David Bau , Ben Z. Yuan , Ayesha Bajwa , Michael Specter , Lalana Kagal

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…

机器学习 · 计算机科学 2026-01-27 Yoshua Bengio , Salem Lahlou , Tristan Deleu , Edward J. Hu , Mo Tiwari , Emmanuel Bengio

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…

机器学习 · 计算机科学 2026-01-30 Tom Pelletreau-Duris , Ruud van Bakel , Michael Cochez

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.…

机器学习 · 计算机科学 2026-05-04 Antonio Longa , Steve Azzolin , Gabriele Santin , Giulia Cencetti , Pietro Liò , Bruno Lepri , Andrea Passerini

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…

人机交互 · 计算机科学 2026-03-10 Fei Wang , Jiangnan Yang , Junjie Chen , Yuxin Liu , Kun Li , Yanyan Wei , Dan Guo , Meng Wang

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…

机器学习 · 计算机科学 2025-10-23 Sajan Muhammad , Salem Lahlou

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…

机器学习 · 计算机科学 2024-10-25 Jiaxing Zhang , Zhuomin Chen , Hao Mei , Longchao Da , Dongsheng Luo , Hua Wei

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…

机器学习 · 计算机科学 2023-10-31 Jialin Chen , Shirley Wu , Abhijit Gupta , Rex Ying

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…

机器学习 · 计算机科学 2023-03-07 Yinchuan Li , Shuang Luo , Haozhi Wang , Jianye Hao

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…

机器学习 · 计算机科学 2022-10-21 Tien-Cuong Bui , Van-Duc Le , Wen-syan Li , Sang Kyun Cha

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,…

机器学习 · 计算机科学 2026-05-18 Magdalena Proszewska , N. Siddharth

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…

机器学习 · 计算机科学 2022-07-05 Hao Yuan , Haiyang Yu , Shurui Gui , Shuiwang Ji

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…

计算机视觉与模式识别 · 计算机科学 2025-04-29 Nikolaos Chaidos , Angeliki Dimitriou , Nikolaos Spanos , Athanasios Voulodimos , Giorgos Stamou

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…

分布式、并行与集群计算 · 计算机科学 2022-10-20 Rishov Sarkar , Stefan Abi-Karam , Yuqi He , Lakshmi Sathidevi , Cong Hao