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资源简介：
Moléculas para predecir propiedades
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创建时间：
2021-12-13
相关数据集
Preprocessed QM9 files
Preprocessed QM9 files for the paper shared for reproducability.
DataCite Commons2025-01-07 更新130
Machine learning-accelerated efficient screening and design of energetic material molecules
Energetic materials play a crucial role in military and aerospace applications. However, the discovery and synthesis of novel energetic compounds still largely rely on traditional trial-and-error appr
中国科学数据2026-01-09 更新60
SI Figure S1-S11 S23-S26.xlsx
Reproduced Tartarus dataset for paper " Uncertainty Quantification with Graph Neural Networks for Efficient Molecular Design ".
Figshare2025-02-01 更新20
On the Use of 1 H and 13 C 1D NMR Spectra as QSPR Descriptors
Recently, 1D NMR and IR spectra have been proposed as descriptors containing 3D information. And, as such, said to be suitable for making QSAR and QSPR models where 3D molecular geometries matter, for
NIAID Data Ecosystem70
Yunnie0216/ZINC
--- license: unknown dataset_info: features: - name: node_feat sequence: sequence: int64 - name: edge_index sequence: sequence: int64 - name: edge_attr sequence:
Hugging Face2026-03-30 更新30
