ORNL_AISD_DL-HLgap

This dataset provides supplementary molecular dataset of "Deep Learning Workflow for the Inverse Design of Molecules with Specific Optoelectronic Properties". The dataset comprises three main directories such as "GDB-9_dataset", "Low_HL_Gap_dataset", and "High_HL_Gap_dataset" which individually has csv files, smiles_txt files, pdb files and xyz files containing information of molecular structures, properties and coordinates generated from deep learning workflow using generative model, surrogate model and DFTB calculation results. GDB-9_dataset contains the molecular data extracted from the original GDB-9 dataset with additional data of DFTB HL gap, surrogate HL gap and molecular property analysis. (the number of atoms, aromaticity and double bond equivalent) Low_HL_Gap_dataset and High_HL_Gap_dataset contains series of dataset for different generations with further split to train and test dataset that were obtained from the iterative workflow described in the manuscript. Additional directory "Chemiscope_visualization" in "Low_HL_Gap_dataset" directory contains compressed json files to visualize molecules using chemiscope.org page or application to help readers examine generated molecules.

该数据集为《具有特定光电特性的分子逆设计深度学习工作流》提供补充分子数据集。数据集包含三个主要目录，即"GDB-9_dataset"、"Low_HL_Gap_dataset"和"High_HL_Gap_dataset"，每个目录各自包含csv文件、smiles_txt文件、pdb文件及xyz文件，这些文件存储了通过采用生成模型、代理模型及DFTB计算结果的深度学习工作流生成的分子结构、性质及坐标信息。GDB-9_dataset包含从原始GDB-9数据集中提取的分子数据，附加有DFTB最高占据-最低未占据间隙（DFTB HL gap）、代理HL间隙及分子性质分析数据（原子数量、芳香性及双键等价物）。Low_HL_Gap_dataset和High_HL_Gap_dataset包含针对不同代次的系列数据集，这些数据集进一步划分为训练集和测试集，均来自手稿中描述的迭代工作流。Low_HL_Gap_dataset目录下的附加目录"Chemiscope_visualization"包含压缩的json文件，可通过chemiscope.org页面或应用程序可视化分子，以帮助读者查看生成的分子。