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Understanding how small molecules perturb gene expression is essential for uncovering drug mechanisms, predicting off-target effects, and identifying repurposing opportunities. While prior deep learning frameworks have integrated multimodal…

机器学习 · 计算机科学 2026-01-01 Pascal Passigan , Kevin Zhu , Angelina Ning

Decision explanations of machine learning black-box models are often generated by applying Explainable AI (XAI) techniques. However, many proposed XAI methods produce unverified outputs. Evaluation and verification are usually achieved with…

机器学习 · 计算机科学 2020-12-09 Udo Schlegel , Daniela Oelke , Daniel A. Keim , Mennatallah El-Assady

The black box nature of deep neural networks poses a significant challenge for the deployment of transparent and trustworthy artificial intelligence (AI) systems. With the growing presence of AI in society, it becomes increasingly important…

机器学习 · 计算机科学 2025-11-25 Bianka Kowalska , Halina Kwaśnicka

Explainable Artificial Intelligence (XAI) plays a crucial role in fostering transparency and trust in AI systems, where traditional XAI approaches typically offer one level of abstraction for explanations, often in the form of heatmaps…

Knowledge graphs (KGs) are gaining prominence in Healthcare AI, especially in drug discovery and pharmaceutical research as they provide a structured way to integrate diverse information sources, enhancing AI system interpretability. This…

人工智能 · 计算机科学 2023-09-29 Satvik Garg , Shivam Parikh , Somya Garg

Causal opacity denotes the difficulty in understanding the "hidden" causal structure underlying the decisions of deep neural network (DNN) models. This leads to the inability to rely on and verify state-of-the-art DNN-based systems,…

Current research on Explainable AI (XAI) heavily targets on expert users (data scientists or AI developers). However, increasing importance has been argued for making AI more understandable to nonexperts, who are expected to leverage AI…

人机交互 · 计算机科学 2021-10-20 Chao Wang , Pengcheng An

Deep generative models have achieved great success in areas such as image, speech, and natural language processing in the past few years. Thanks to the advances in graph-based deep learning, and in particular graph representation learning,…

机器学习 · 计算机科学 2021-01-01 Faezeh Faez , Yassaman Ommi , Mahdieh Soleymani Baghshah , Hamid R. Rabiee

Recently, subgraphs-enhanced Graph Neural Networks (SGNNs) have been introduced to enhance the expressive power of Graph Neural Networks (GNNs), which was proved to be not higher than the 1-dimensional Weisfeiler-Leman isomorphism test. The…

机器学习 · 计算机科学 2023-01-20 Michele Guerra , Indro Spinelli , Simone Scardapane , Filippo Maria Bianchi

Explainable artificial intelligence (xAI) has gained significant attention in recent years. Among other things, explainablility for deep neural networks has been a topic of intensive research due to the meteoric rise in prominence of deep…

人工智能 · 计算机科学 2026-01-08 Ly Ly Trieu , Tran Cao Son

The increasing demand for transparent and reliable models, particularly in high-stakes decision-making areas such as medical image analysis, has led to the emergence of eXplainable Artificial Intelligence (XAI). Post-hoc XAI techniques,…

计算机视觉与模式识别 · 计算机科学 2024-11-18 Junlin Hou , Sicen Liu , Yequan Bie , Hongmei Wang , Andong Tan , Luyang Luo , Hao Chen

Due to the nature of deep learning approaches, it is inherently difficult to understand which aspects of a molecular graph drive the predictions of the network. As a mitigation strategy, we constrain certain weights in a multi-task graph…

机器学习 · 计算机科学 2020-11-25 Ryan Henderson , Djork-Arné Clevert , Floriane Montanari

Explainable Artificial Intelligence (XAI) is a rising field in AI. It aims to produce a demonstrative factor of trust, which for human subjects is achieved through communicative means, which Machine Learning (ML) algorithms cannot solely…

机器学习 · 计算机科学 2021-03-09 Jamie Andrew Duell

Generative Adversarial Networks (GANs) are a revolutionary class of Deep Neural Networks (DNNs) that have been successfully used to generate realistic images, music, text, and other data. However, GAN training presents many challenges,…

机器学习 · 计算机科学 2022-03-30 Vineel Nagisetty , Laura Graves , Joseph Scott , Vijay Ganesh

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

Providing clear explanations to the choices of machine learning models is essential for these models to be deployed in crucial applications. Counterfactual and semi-factual explanations have emerged as two mechanisms for providing users…

机器学习 · 计算机科学 2026-01-15 André Artelt , Martin Olsen , Kevin Tierney

There has been a significant surge of interest recently around the concept of explainable artificial intelligence (XAI), where the goal is to produce an interpretation for a decision made by a machine learning algorithm. Of particular…

Graph neural network (GNN) explanations have largely been facilitated through post-hoc introspection. While this has been deemed successful, many post-hoc explanation methods have been shown to fail in capturing a model's learned…

机器学习 · 计算机科学 2021-06-28 Donald Loveland , Shusen Liu , Bhavya Kailkhura , Anna Hiszpanski , Yong Han

Explainable Artificial Intelligence (XAI) is an emerging research topic of machine learning aimed at unboxing how AI systems' black-box choices are made. This research field inspects the measures and models involved in decision-making and…

人工智能 · 计算机科学 2021-02-04 Guang Yang , Qinghao Ye , Jun Xia