ESOL & FreeSolv

kaggle2023-12-04 更新2024-03-08 收录

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2023-12-04

ESOL and FreeSolv

Experimental results of DG-GAT for the ESOL and FreeSolv datasets show major improvement over those of the standard graph convolution network based on 2D molecular graphs.

DataCite Commons2026-01-07 更新40

FreeSolv

The FreeSolv dataset contains experimental and calculated hydration free energies.

DataCite Commons2026-01-07 更新30

FreeSolv

FreeSolv是一个包含642个化合物的数据集，主要用于计算化学中的溶剂化自由能预测。每个化合物都提供了实验测定的溶剂化自由能值，以及相应的分子结构信息。

github.com5910

jxie/freesolv

--- dataset_info: features: - name: text dtype: string - name: label dtype: float64 splits: - name: train_0 num_bytes: 13996 num_examples: 513 - name: val_0 num_bytes:

Hugging Face2023-08-04 更新90

freesolv

## Dataset Details ### Dataset Description Experimental and calculated small molecule hydration free energies - **Curated by:** - **License:** CC BY-NC-SA 4.0 ### Dataset Sources - [issue track

魔搭社区2025-09-01 更新120