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tdc-admet-benchmarking-group-on-tdcommons

Therapeutics Data CommonsTDC ADMET Benchmarking Group

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Paper	Code	TDC.Caco2_Wang	TDC.HIA_Hou	TDC.Pgp_Broccatelli	TDC.Bioavailability_Ma	TDC.Lipophilicity_AstraZeneca	TDC.Solubility_AqSolDB	TDC.BBB_Martins	TDC.PPBR_AZ	TDC.VDss_Lombardo	TDC.CYP2D6_Inhibition_Veith	TDC.CYP3A4_Inhibition_Veith	TDC.CYP2C9_Inhibition_Veith	TDC.CYP2D6_Substrate_CarbonMangels	TDC.CYP3A4_Substrate_CarbonMangels	TDC.CYP2C9_Substrate_CarbonMangels	TDC.Half_Life_Obach	TDC.Clearance_Microsome_AZ	TDC.Clearance_Hepatocyte_AZ	TDC.hERG	TDC.AMES	TDC.DILI	TDC.LD50_Zhu	ModelName	ReleaseDate
ADMET property prediction through combinations of molecular fingerprints	✓ Link	0.276																						MapLight	2023-09-29
Accurate ADMET Prediction with XGBoost	✓ Link	0.288	0.987	0.911	0.7	0.533	0.727	0.905	8.251	0.612	0.794	0.721	0.877	0.387	0.648	0.680	0.396	0.420	0.587	0.806	0.859	0.933	0.602	XGBoost	2022-04-15
DeepMol: An Automated Machine and Deep Learning Framework for Computational Chemistr	✓ Link	0.297																						DeepMol	2024-06-01
Therapeutics Data Commons: Machine Learning Datasets and Tasks for Drug Discovery and Development	✓ Link	0.393	0.972	0.918	0.672	0.574	0.827	0.889	9.994	0.561	0.616	0.829	0.742	0.677	0.639	0.360	0.184	0.586	0.382	0.841	0.823	0.875	0.678	MLP-RDKit2D	2021-02-18
Therapeutics Data Commons: Machine Learning Datasets and Tasks for Drug Discovery and Development	✓ Link	0.401	0.974	0.892	0.632	0.572	0.776	0.855	9.373	0.241	0.646	0.851	0.749	0.574	0.576	0.375	0.085	0.365	0.289	0.825	0.814	0.886	0.678	AttentiveFP	2021-02-18
Therapeutics Data Commons: Machine Learning Datasets and Tasks for Drug Discovery and Development	✓ Link	0.546	0.978	0.929	0.577	0.547	1.026	0.892	10.075	0.559	0.721	0.902	0.829	0.704	0.582	0.381	0.151	0.585	0.413	0.778	0.842	0.919	0.685	AttrMasking	2021-02-18
Therapeutics Data Commons: Machine Learning Datasets and Tasks for Drug Discovery and Development	✓ Link	0.599	0.936	0.895	0.566	0.541	0.907	0.842	10.194	0.457	0.616	0.840	0.735	0.617	0.590	0.344	0.239	0.532	0.366	0.738	0.818	0.859	0.649	GCN	2021-02-18
Galactica: A Large Language Model for Science	✓ Link							0.661																Galactica-GAL-120B	2022-11-16
Galactica: A Large Language Model for Science	✓ Link							0.604																Galactica-GAL-1.3B	2022-11-16
Galactica: A Large Language Model for Science	✓ Link							0.596																Galactica-GAL-30B	2022-11-16
Galactica: A Large Language Model for Science	✓ Link							0.535																Galactica-GAL-6.7B	2022-11-16
Galactica: A Large Language Model for Science	✓ Link							0.393																Galactica-GAL-125M	2022-11-16