相关论文: Graph Neural Network Expressivity and Meta-Learnin…

The recent success of graph neural networks has significantly boosted molecular property prediction, advancing activities such as drug discovery. The existing deep neural network methods usually require large training dataset for each…

Graph Neural Networks (GNNs), a generalization of deep neural networks on graph data have been widely used in various domains, ranging from drug discovery to recommender systems. However, GNNs on such applications are limited when there are…

In this paper, we investigate the degree of explainability of graph neural networks (GNNs). Existing explainers work by finding global/local subgraphs to explain a prediction, but they are applied after a GNN has already been trained. Here,…

Graph Neural Networks (GNNs) are a framework for graph representation learning, where a model learns to generate low dimensional node embeddings that encapsulate structural and feature-related information. GNNs are usually trained in an…

Graph Neural Networks (GNNs) have become the state-of-the-art method for many applications on graph structured data. GNNs are a model for graph representation learning, which aims at learning to generate low dimensional node embeddings that…

Prediction of molecular properties, including physico-chemical properties, is a challenging task in chemistry. Herein we present a new state-of-the-art multitask prediction method based on existing graph neural network models. We have used…

Meta-learning has received a tremendous recent attention as a possible approach for mimicking human intelligence, i.e., acquiring new knowledge and skills with little or even no demonstration. Most of the existing meta-learning methods are…

Graph neural networks (GNNs) demonstrate great performance in compound property and activity prediction due to their capability to efficiently learn complex molecular graph structures. However, two main limitations persist including…

In this paper, we propose a learning algorithm that enables a model to quickly exploit commonalities among related tasks from an unseen task distribution, before quickly adapting to specific tasks from that same distribution. We investigate…

Graph neural networks (GNNs) are effective machine learning models for many graph-related applications. Despite their empirical success, many research efforts focus on the theoretical limitations of GNNs, i.e., the GNNs expressive power.…

Nowadays the development of new functional materials/chemical compounds using machine learning (ML) techniques is a hot topic and includes several crucial steps, one of which is the choice of chemical structure representation. Classical…

Graph Neural Networks (GNNs) are powerful tools for learning on structured data, yet the relationship between their expressivity and predictive performance remains unclear. We introduce a family of premetrics that capture different degrees…

We propose an algorithm for meta-learning that is model-agnostic, in the sense that it is compatible with any model trained with gradient descent and applicable to a variety of different learning problems, including classification,…

Meta-learning extracts common knowledge from learning different tasks and uses it for unseen tasks. It can significantly improve tasks that suffer from insufficient training data, e.g., few shot learning. In most meta-learning methods,…

Recently, graph neural networks (GNNs) have proved to be suitable in tasks on unstructured data. Particularly in tasks as community detection, node classification, and link prediction. However, most GNN models still operate with static…

Learning and reasoning about 3D molecular structures with varying size is an emerging and important challenge in machine learning and especially in drug discovery. Equivariant Graph Neural Networks (GNNs) can simultaneously leverage the…

Graph Neural Networks (GNNs) for prediction tasks like node classification or edge prediction have received increasing attention in recent machine learning from graphically structured data. However, a large quantity of labeled graphs is…

Molecular property is usually observed with a limited number of samples, and researchers have considered property prediction as a few-shot problem. One important fact that has been ignored by prior works is that each molecule can be…

Machine learning-driven methods for property prediction have been of deep interest. However, much work remains to be done to improve the generalization ability, accuracy, and inference time for critical applications. The traditional machine…

Accurate prediction of molecular properties is essential in drug discovery and related fields. However, existing graph neural networks (GNNs) often struggle to simultaneously capture both local and global molecular structures. In this work,…