Graph-based Molecular Representation Learning

DataCite Commons2026-01-07 更新2025-04-16 收录

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https://service.tib.eu/ldmservice/dataset/460a5adb-dc55-49ae-809c-39454b757831

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资源简介：

Molecular representation learning (MRL) is a key step to build the connection between machine learning and chemical science.

提供机构：

TIB

创建时间：

2025-01-03

Descriptor and Graph-based Molecular Representations in Prediction of Copolymer Properties using Machine Learning

This dataset accompanies a study that investigates the use of machine learning (ML) approaches for predicting seven different physical properties of 140 binary copolymers. Two computational methods we

Zenodo2024-09-19 更新00

Descriptor and Graph-based Molecular Representations in Prediction of Copolymer Properties using Machine Learning

Zenodo2024-09-19 更新00

Additional file 1 of Could graph neural networks learn better molecular representation for drug discovery? A comparison study of descriptor-based and graph-based models

Additional file 1. The datasets for the single tasks.

Figshare2021-02-17 更新00

Descriptor and Graph-based Molecular Representations in Prediction of Copolymer Properties using Machine Learning

NIAID Data Ecosystem00

Graph-based Active Learning

The dataset used in the paper is a graph-based active learning problem, where the goal is to achieve a low error rate while querying as few nodes as possible.

DataCite Commons2024-12-17 更新60