Aspuru QM9 SELFIES ChemVAE data

NIAID Data Ecosystem2026-03-12 收录

分子生成

化学信息学

数据链接：

https://figshare.com/articles/dataset/Aspuru_QM9_SELFIES_ChemVAE_data/15078315 数据链接链接失效反馈

官方服务：

资源简介：

One hot, selfies lst, stoi, itos, and max len molec used by Aspuru-Guzik SELFIES ChemVAE

创建时间：

2021-07-29

maykcaldas/smiles-transformers

化学信息学

药物设计

--- license: mit language: - en pretty_name: smiles-transformer-dataset size_categories: - 100M<n<1B dataset_info: features: - name: text dtype: string - name: formula dtype: string -

Hugging Face2023-04-04 更新3750

Substance 865403: MLS000042450

化学信息学

生化性质预测

Chemical substance data from PubChem database. This dataset contains comprehensive chemical information including structural data, physical properties, and biological...

data.gov30

Supplemental Data for "A Cheminformatics Workflow for Higher-throughput Modeling of Chemical Exposures from Biosolids"

化学暴露风险评估

化学信息学

Supplementary Data associated with the manuscript "A Cheminformatics Workflow for Higher-throughput Modeling of Chemical Exposures from Biosolids". bioRxiv preprint (not peer reviewed): https://doi.

Zenodo2025-04-09 更新10

生化性质预测

化学信息学

With the increasing amount of data made available in the chemical field, there is a strong need for systems capable of comparing and classifying chemical compounds in an efficient and effective way. T

NIAID Data Ecosystem60

Mol-AIR: Molecular Reinforcement Learning with Adaptive Intrinsic Rewards for Goal-Directed Molecular Generation

分子生成

分子性质优化

Optimizing techniques for discovering molecular structures with desired properties is crucial in artificial intelligence (AI)-based drug discovery. Combining deep generative models with reinforcement

NIAID Data Ecosystem20

Aspuru QM9 SELFIES ChemVAE data

资源简介：

相关数据集