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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…

机器学习 · 计算机科学 2025-10-07 Cheng Xin , Fan Xu , Xin Ding , Jie Gao , Jiaxin Ding

The (gradient-based) bilevel programming framework is widely used in hyperparameter optimization and has achieved excellent performance empirically. Previous theoretical work mainly focuses on its optimization properties, while leaving the…

机器学习 · 计算机科学 2021-10-26 Fan Bao , Guoqiang Wu , Chongxuan Li , Jun Zhu , Bo Zhang

Topology optimization has emerged as a popular approach to refine a component's design and increase its performance. However, current state-of-the-art topology optimization frameworks are compute-intensive, mainly due to multiple finite…

机器学习 · 计算机科学 2022-10-27 Jaydeep Rade , Aditya Balu , Ethan Herron , Jay Pathak , Rishikesh Ranade , Soumik Sarkar , Adarsh Krishnamurthy

Segmentation-based, two-stage neural network has shown excellent results in the surface defect detection, enabling the network to learn from a relatively small number of samples. In this work, we introduce end-to-end training of the…

计算机视觉与模式识别 · 计算机科学 2020-07-16 Jakob Božič , Domen Tabernik , Danijel Skočaj

Recently, deep learning has shown its power in steganalysis. However, the proposed deep models have been often learned from pre-calculated noise residuals with fixed high-pass filters rather than from raw images. In this paper, we propose a…

计算机视觉与模式识别 · 计算机科学 2018-06-28 Wei Wang , Jing Dong , Yinlong Qian , Tieniu Tan

In the problem of structured prediction with graph representation learning (GRL for short), the hypothesis returned by the algorithm maps the set of features in the \emph{receptive field} of the targeted vertex to its label. To understand…

机器学习 · 计算机科学 2021-11-29 Yihan He , Joan Bruna

In recent years, graph representation learning has gained significant popularity, which aims to generate node embeddings that capture features of graphs. One of the methods to achieve this is employing a technique called random walks that…

机器学习 · 计算机科学 2022-10-13 Deniz Gurevin , Mohsin Shan , Tong Geng , Weiwen Jiang , Caiwen Ding , Omer Khan

Motivation: Despite its great success in various physical modeling, differential geometry (DG) has rarely been devised as a versatile tool for analyzing large, diverse and complex molecular and biomolecular datasets due to the limited…

定量方法 · 定量生物学 2018-06-12 Duc Duy Nguyen , Guo-Wei Wei

Molecular property prediction with deep learning has gained much attention over the past years. Owing to the scarcity of labeled molecules, there has been growing interest in self-supervised learning methods that learn generalizable…

机器学习 · 计算机科学 2023-09-04 Peizhen Bai , Xianyuan Liu , Haiping Lu

We consider the task of semantic robotic grasping, in which a robot picks up an object of a user-specified class using only monocular images. Inspired by the two-stream hypothesis of visual reasoning, we present a semantic grasping…

机器人学 · 计算机科学 2017-11-10 Eric Jang , Sudheendra Vijayanarasimhan , Peter Pastor , Julian Ibarz , Sergey Levine

Topological data analysis (TDA) is an emerging mathematical concept for characterizing shapes in complex data. In TDA, persistence diagrams are widely recognized as a useful descriptor of data, and can distinguish robust and noisy…

代数拓扑 · 数学 2016-04-27 Genki Kusano , Kenji Fukumizu , Yasuaki Hiraoka

Graph deep learning has recently emerged as a powerful ML concept allowing to generalize successful deep neural architectures to non-Euclidean structured data. Such methods have shown promising results on a broad spectrum of applications…

机器学习 · 计算机科学 2022-05-16 Anees Kazi , Luca Cosmo , Seyed-Ahmad Ahmadi , Nassir Navab , Michael Bronstein

We present an end-to-end, interpretable, deep-learning architecture to learn a graph kernel that predicts the outcome of chronic disease drug prescription. This is achieved through a deep metric learning collaborative with a Support Vector…

机器学习 · 计算机科学 2020-08-06 Hao-Ren Yao , Der-Chen Chang , Ophir Frieder , Wendy Huang , I-Chia Liang , Chi-Feng Hung

Many modern applications involve predicting structured, non-Euclidean outputs such as probability distributions, networks, and symmetric positive-definite matrices. These outputs are naturally modeled as elements of general metric spaces,…

机器学习 · 统计学 2025-09-30 Yidong Zhou , Su I Iao , Hans-Georg Müller

Bifiltered graphs are a versatile tool for modelling relations between data points across multiple grades of a two-dimensional scale. They are especially popular in topological data analysis, where the homological properties of the induced…

计算几何 · 计算机科学 2023-03-13 Ángel Javier Alonso , Michael Kerber , Siddharth Pritam

In this work, we develop a pipeline that associates Persistence Diagrams to digital data via the most appropriate filtration for the type of data considered. Using a grid search approach, this pipeline determines optimal representation…

计算机视觉与模式识别 · 计算机科学 2023-09-28 Francesco Conti , Davide Moroni , Maria Antonietta Pascali

Graph Transformer (GT) has recently emerged as a promising neural network architecture for learning graph-structured data. However, its global attention mechanism with quadratic complexity concerning the graph scale prevents wider…

机器学习 · 计算机科学 2024-12-09 Ningyi Liao , Zihao Yu , Siqiang Luo

Dynamic graph representation learning strategies are based on different neural architectures to capture the graph evolution over time. However, the underlying neural architectures require a large amount of parameters to train and suffer…

机器学习 · 计算机科学 2020-11-12 Stefanos Antaris , Dimitrios Rafailidis

Learning a graph topology to reveal the underlying relationship between data entities plays an important role in various machine learning and data analysis tasks. Under the assumption that structured data vary smoothly over a graph, the…

机器学习 · 统计学 2023-08-23 Xingyue Pu , Tianyue Cao , Xiaoyun Zhang , Xiaowen Dong , Siheng Chen

The quality of a graph is determined jointly by three key factors of the graph: nodes, edges and similarity measure (or edge weights), and is very crucial to the success of graph-based semi-supervised learning (SSL) approaches. Recently,…

机器学习 · 计算机科学 2020-02-25 Zihao Wang , Enmei Tu , Zhou Meng