相关论文: Learning Continuous Solvent Effects from Transient…

Optical flow estimation aims to find the 2D motion field by identifying corresponding pixels between two images. Despite the tremendous progress of deep learning-based optical flow methods, it remains a challenge to accurately estimate…

While deep ensembles are widely considered to be the default method for uncertainty quantification in deep learning, their effectiveness for graph-structured data is often simply assumed based on successes in domains like computer vision.…

Engineering problems that apply machine learning often involve computationally intensive methods but rely on limited datasets. As engineering data evolves with new designs and constraints, models must incorporate new knowledge over time.…

Causal structure learning has been a challenging task in the past decades and several mainstream approaches such as constraint- and score-based methods have been studied with theoretical guarantees. Recently, a new approach has transformed…

The prevalent approach to sequence to sequence learning maps an input sequence to a variable length output sequence via recurrent neural networks. We introduce an architecture based entirely on convolutional neural networks. Compared to…

In recent years, parameterized quantum circuits have been regarded as machine learning models within the framework of the hybrid quantum-classical approach. Quantum machine learning (QML) has been applied to binary classification problems…

Recent years have seen a boom in computational approaches to music analysis, yet each one is typically tailored to a specific analytical domain. In this work, we introduce AnalysisGNN, a novel graph neural network framework that leverages a…

Graph class-incremental learning (GCIL) allows graph neural networks (GNNs) to adapt to evolving graph analytical tasks by incrementally learning new class knowledge while retaining knowledge of old classes. Existing GCIL methods primarily…

We introduce a machine-learning (ML) framework for high-throughput benchmarking of diverse representations of chemical systems against datasets of materials and molecules. The guiding principle underlying the benchmarking approach is to…

Tailoring the performance of next-generation high entropy materials requires a deep understanding of the competition between entropy-driven random solid solution and enthalpy-driven chemical ordering. Investigating such order and disorder…

Modern machine learning frameworks can train neural networks using multiple nodes in parallel, each computing parameter updates with stochastic gradient descent (SGD) and sharing them asynchronously through a central parameter server. Due…

Continual graph learning (CGL) studies the problem of learning from an infinite stream of graph data, consolidating historical knowledge, and generalizing it to the future task. At once, only current graph data are available. Although some…

Objective: Modelling the associations from high-throughput experimental molecular data has provided unprecedented insights into biological pathways and signalling mechanisms. Graphical models and networks have especially proven to be useful…

Graph Neural Networks (GNNs) are well-suited for learning on homophilous graphs, i.e., graphs in which edges tend to connect nodes of the same type. Yet, achievement of consistent GNN performance on heterophilous graphs remains an open…

Flow-guided Localization (FGL) enables the identification of spatial regions within the human body that contain an event of diagnostic interest. FGL does that by leveraging the passive movement of energy-constrained nanodevices circulating…

This work presents a novel approach to tabular data prediction leveraging graph structure learning and graph neural networks. Despite the prevalence of tabular data in real-world applications, traditional deep learning methods often…

Flow map learning (FML), in conjunction with deep neural networks (DNNs), has shown promises for data driven modeling of unknown dynamical systems. A remarkable feature of FML is that it is capable of producing accurate predictive models…

Future link prediction is a fundamental challenge in various real-world dynamic systems. To address this, numerous temporal graph neural networks (temporal GNNs) and benchmark datasets have been developed. However, these datasets often…

Despite Graph neural networks' significant performance gain over many classic techniques in various graph-related downstream tasks, their successes are restricted in shallow models due to over-smoothness and the difficulties of…

Various Graph Neural Networks (GNNs) have been successful in analyzing data in non-Euclidean spaces, however, they have limitations such as oversmoothing, i.e., information becomes excessively averaged as the number of hidden layers…