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--- |
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license: apache-2.0 |
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tags: |
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- biology |
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- chemistry |
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configs: |
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- config_name: bace_new |
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data_files: |
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- split: test |
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path: data2/bace/test.csv |
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- split: val |
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path: data2/bace/valid.csv |
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- config_name: bbbp_new |
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data_files: |
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- split: test |
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path: data2/bbbp/test.csv |
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- split: val |
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path: data2/bbbp/valid.csv |
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- config_name: clintox_new |
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data_files: |
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- split: test |
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path: data2/clintox/test.csv |
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- split: val |
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path: data2/clintox/valid.csv |
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- config_name: hiv_new |
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data_files: |
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- split: test |
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path: data2/hiv/test.csv |
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- split: val |
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path: data2/hiv/valid.csv |
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- config_name: sider_new |
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data_files: |
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- split: test |
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path: data2/sider/test.csv |
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- split: val |
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path: data2/sider/valid.csv |
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- config_name: tox21_new |
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data_files: |
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- split: test |
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path: data2/tox21/test.csv |
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- split: val |
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path: data2/tox21/valid.csv |
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- config_name: chembel-20-captioning |
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data_files: |
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- split: test |
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path: ChEBI-20_data_captioning/test.csv |
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- split: val |
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path: ChEBI-20_data_captioning/val.csv |
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- config_name: chembel-20-choice |
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data_files: |
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- split: test |
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path: ChEBI-20_data_choice/test.csv |
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- split: val |
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path: ChEBI-20_data_choice/val.csv |
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--- |
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# MoleculeNet Benchmark ([website](https://moleculenet.org/)) |
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MoleculeNet is a benchmark specially designed for testing machine learning methods of molecular properties. As we aim to facilitate the development of molecular machine learning method, this work curates a number of dataset collections, creates a suite of software that implements many known featurizations and previously proposed algorithms. All methods and datasets are integrated as parts of the open source DeepChem package(MIT license). |
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MoleculeNet is built upon multiple public databases. The full collection currently includes over 700,000 compounds tested on a range of different properties. We test the performances of various machine learning models with different featurizations on the datasets(detailed descriptions here), with all results reported in AUC-ROC, AUC-PRC, RMSE and MAE scores. |
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For users, please cite: |
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Zhenqin Wu, Bharath Ramsundar, Evan N. Feinberg, Joseph Gomes, Caleb Geniesse, Aneesh S. Pappu, Karl Leswing, Vijay Pande, MoleculeNet: A Benchmark for Molecular Machine Learning, arXiv preprint, arXiv: 1703.00564, 2017. |
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<!-- - config_name: bace |
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data_files: |
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- split: train |
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path: bace/train.csv |
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- split: test |
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path: bace/test.csv |
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- split: val |
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path: bace/valid.csv |
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- config_name: bbbp |
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data_files: |
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- split: train |
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path: bbbp/train.csv |
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- split: test |
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path: bbbp/test.csv |
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- split: val |
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path: bbbp/valid.csv |
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- config_name: clintox |
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data_files: |
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- split: train |
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path: clintox/train.csv |
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- split: test |
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path: clintox/test.csv |
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- split: val |
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path: clintox/valid.csv |
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- config_name: esol |
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data_files: |
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- split: train |
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path: esol/train.csv |
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- split: test |
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path: esol/test.csv |
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- split: val |
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path: esol/valid.csv |
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- config_name: freesolv |
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data_files: |
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- split: train |
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path: freesolv/train.csv |
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- split: test |
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path: freesolv/test.csv |
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- split: val |
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path: freesolv/valid.csv |
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- config_name: hiv |
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data_files: |
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- split: train |
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path: hiv/train.csv |
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- split: test |
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path: hiv/test.csv |
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- split: val |
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path: hiv/valid.csv |
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- config_name: lipo |
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data_files: |
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- split: train |
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path: lipo/train.csv |
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- split: test |
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path: lipo/test.csv |
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- split: val |
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path: lipo/valid.csv |
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- config_name: qm9 |
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data_files: |
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- split: train |
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path: qm9/train.csv |
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- split: test |
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path: qm9/test.csv |
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- split: val |
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path: qm9/valid.csv |
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- config_name: sider |
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data_files: |
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- split: train |
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path: sider/train.csv |
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- split: test |
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path: sider/test.csv |
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- split: val |
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path: sider/valid.csv |
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- config_name: tox21 |
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data_files: |
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- split: train |
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path: tox21/train.csv |
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- split: test |
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path: tox21/test.csv |
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- split: val |
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path: tox21/valid.csv --> |