torch_geometric.datasets.HydroNet
- class HydroNet(root: str, name: Optional[str] = None, transform: Optional[Callable] = None, pre_transform: Optional[Callable] = None, force_reload: bool = False, num_workers: int = 8, clusters: Optional[Union[int, List[int]]] = None, use_processed: bool = True)[source]
Bases:
InMemoryDataset来自“HydroNet: Benchmark Tasks for Preserving Intermolecular Interactions and Structural Motifs in Predictive and Generative Models for Molecular Data”论文的HydroNet数据集，包含500万个通过氢键网络结合在一起的水簇。该数据集提供了簇的原子坐标和以kcal/mol为单位的总能量。
- Parameters:
root (str) – Root directory where the dataset should be saved.
name (str, optional) – 要使用的完整数据集的子集名称：
"small"使用从"medium"数据集中采样的50万个图，"medium"使用270万个图，最大节点数为75。 与clusters参数互斥。 (默认None)transform (callable, optional) – A function/transform that takes in an
torch_geometric.data.Dataobject and returns a transformed version. The data object will be transformed before every access. (default:None)pre_transform (callable, optional) – A function/transform that takes in an
torch_geometric.data.Dataobject and returns a transformed version. The data object will be transformed before being saved to disk. (default:None)force_reload (bool, optional) – Whether to re-process the dataset. (default:
False)num_workers (int) – 用于预处理数据集的多进程工作线程数量。（默认
8）clusters (int 或 List[int], 可选) – 从完整数据集中选择一个子集的集群。如果设置为
None，将选择所有集群。 (默认None)