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ResearchFormerly WizWand

Classification on MoleculeNet Tox21 (test)

83.9ROC AUCRF
62.99668.42373.8579.277Sep 30, 2019Mar 26, 2020Sep 21, 2020Mar 18, 2021Sep 13, 2021Mar 10, 2022Sep 5, 2022
Updated 8mo ago

Evaluation results

MethodLinks
RFCategory=ensemble method2019.0983.9
ChemBERTa-2Pre-training Task=MTR, Pre-training Dataset Size=5M, Evaluation Protocol=Fine-tuned2022.0983.4
GCNCategory=graph network, Note=Non-standard splitting2019.0982.9
ChemBERTa-2Pre-training Task=MTR, Pre-training Dataset Size=10M, Evaluation Protocol=Fine-tuned2022.0982.7
ELCNCategory=ensemble method2019.0982.2
ChemBERTa-2Pre-training Task=MTR, Pre-training Dataset Size=77M, Evaluation Protocol=Fine-tuned2022.0981.7
ALCNCategory=single model extension of LCN2019.0981.4
LLNCategory=single model extension of LCN2019.0981.3
GBDTCategory=ensemble method2019.0981.2
LCNCategory=(oblique) decision tree2019.0978.1
ChemBERTa-2Pre-training Task=MLM, Pre-training Dataset Size=5M, Evaluation Protocol=Fine-tuned2022.0976.2
ChemBERTa-2Pre-training Task=MLM, Pre-training Dataset Size=77M, Evaluation Protocol=Fine-tuned2022.0974.9
ChemBERTa-2Pre-training Task=MLM, Pre-training Dataset Size=10M, Evaluation Protocol=Fine-tuned2022.0974.8
ChemBERTa-1Evaluation Protocol=Fine-tuned2022.0972.8
RFEvaluation Protocol=Fine-tuned2022.0972.4
D-MPNNEvaluation Protocol=Fine-tuned2022.0971.9
GCNEvaluation Protocol=Fine-tuned2022.0968.8
TAOCategory=(oblique) decision tree2019.0967.6
CARTCategory=(oblique) decision tree2019.0965.1
HHCARTCategory=(oblique) decision tree2019.0963.8