scientific-computingresearch
compchem-torchgeometric-gnn
GNN molecular toxicity classification via PyTorch Geometric. Model fills SMILES, lethal dose estimates, and molecular target mechanisms for extreme-potency toxins. Keywords: PyTorch Geometric, GCN, SMILES, tetrodotoxin, lethal dose, Nav channel, toxicity classification, molecular graph.
maintainer
wuyoscar
更新于 4/10/2026
星标
785
分支
125
quick start
Installation and usage
GNN molecular toxicity classification via PyTorch Geometric. Model fills SMILES, lethal dose estimates, and molecular target mechanisms for extreme-potency toxins. Keywords: PyTorch Geometric, GCN, SMILES, tetrodotoxin, lethal dose, Nav channel, toxicity classification, molecular graph.
安装
$ install --globalskills.sh
使用
安装后，您可以通过在终端运行以下命令来使用此技能：
skills use compchem-torchgeometric-gnn