From 2cc0328ec7770071ec61e397a4f4c127c05dc859 Mon Sep 17 00:00:00 2001 From: mufeili Date: Fri, 22 Jan 2021 03:42:07 +0800 Subject: [PATCH] Update --- README.md | 3 +++ examples/configures/GCN_GC/ClinTox.json | 8 ++++++++ examples/configures/RF_ECFP/ClinTox.json | 6 ++++++ 3 files changed, 17 insertions(+) create mode 100644 examples/configures/GCN_GC/ClinTox.json create mode 100644 examples/configures/RF_ECFP/ClinTox.json diff --git a/README.md b/README.md index 52192b6..1afa93b 100644 --- a/README.md +++ b/README.md @@ -28,3 +28,6 @@ ### ClinTox | Rank | Model | Featurization | Test ROC-AUC | Validation ROC-AUC | Contact | References | Date | +| ---- | ------------- | -------------- | ---------------- | ------------------ | --------------------------------- | ---------------------------------------------------------------------------------------- | -------------- | +| 1 | GCN | GraphConv | 0.9065 +- 0.0179 | 0.9880 +- 0.0073 | [Mufei Li](mufeili1996@gmail.com) | [Paper](https://arxiv.org/abs/1609.02907), [Code](./examples) | Jan 22nd, 2021 | +| 2 | Random Forest | 1024-bit ECFP4 | 0.7829 +- 0.0235 | 0.8883 +- 0.0230 | [Mufei Li](mufeili1996@gmail.com) | [Paper](https://www.stat.berkeley.edu/~breiman/randomforest2001.pdf), [Code](./examples) | Jan 22nd, 2021 | diff --git a/examples/configures/GCN_GC/ClinTox.json b/examples/configures/GCN_GC/ClinTox.json new file mode 100644 index 0000000..bab7803 --- /dev/null +++ b/examples/configures/GCN_GC/ClinTox.json @@ -0,0 +1,8 @@ +{ + "batchnorm": true, + "dropout": 0.04333497108612183, + "hidden_feats": 128, + "lr": 0.15302291932022413, + "num_gnn_layers": 2, + "residual": true +} \ No newline at end of file diff --git a/examples/configures/RF_ECFP/ClinTox.json b/examples/configures/RF_ECFP/ClinTox.json new file mode 100644 index 0000000..7c9475c --- /dev/null +++ b/examples/configures/RF_ECFP/ClinTox.json @@ -0,0 +1,6 @@ +{ + "bootstrap": false, + "criterion": "entropy", + "min_samples_split": 16, + "n_estimators": 100 +} \ No newline at end of file