Method

RDKit2D + MLP

Baseline implemented by the Therapeutics Data Commons authors over the stated molecular featurisation.

Overview

Baseline implemented by the Therapeutics Data Commons authors over the stated molecular featurisation.

Consult the linked sources for architecture or protocol details. Missing evidence is not evidence of a missing capability.

Evaluations and results

22 evaluations · 22 results. Different protocols are not a single leaderboard.

Filter evaluations

Tested model or methodProtocolDatasetEvaluation setupMetricEvidence origin

Applied filters: All linked evaluations

Exact evaluated configurations and original reported results
Tested configuration	Protocol and dataset	Finding	Evidence and details
Method: RDKit2D + MLP	Task: TDC ADMET benchmark group TDC-AMES: Toxicity: TDC.AMES Dataset subset: TDC.AMES (TDC ADMET benchmark group split)	0.823 ± 0.011 auroc fraction · higher Uncertainty: type: reported_plus_minus_type_unresolved; value: 0.011 Coverage: Not reported scored / Not reported eligible	Author-reported evaluation · Source checked Methods, coverage and source RDKit2D + MLP on TDC ADMET benchmark group TDC-AMES: Toxicity: TDC.AMES Scaffold split, as the ADMET benchmark group defines it. Table 4 reports a value and a plus-or-minus spread but does not identify the spread's statistical meaning. Aggregation: Not reported Therapeutics Data Commons: Machine Learning Datasets and Tasks for Drug Discovery and Development · Table 4, block(Toxicity), row(RDKit2D + MLP), column(TDC.AMES)
Method: RDKit2D + MLP	Task: TDC ADMET benchmark group TDC-AQSOL: Absorption: TDC.AqSol Dataset subset: TDC.AqSol (TDC ADMET benchmark group split)	0.827 ± 0.047 mae error · lower Uncertainty: type: reported_plus_minus_type_unresolved; value: 0.047 Coverage: Not reported scored / Not reported eligible	Author-reported evaluation · Source checked Methods, coverage and source RDKit2D + MLP on TDC ADMET benchmark group TDC-AQSOL: Absorption: TDC.AqSol Scaffold split, as the ADMET benchmark group defines it. Table 4 reports a value and a plus-or-minus spread but does not identify the spread's statistical meaning. Aggregation: Not reported Therapeutics Data Commons: Machine Learning Datasets and Tasks for Drug Discovery and Development · Table 4, block(Absorption), row(RDKit2D + MLP), column(TDC.AqSol)
Method: RDKit2D + MLP	Task: TDC ADMET benchmark group TDC-BBB: Distribution: TDC.BBB Dataset subset: TDC.BBB (TDC ADMET benchmark group split)	0.889 ± 0.016 auroc fraction · higher Uncertainty: type: reported_plus_minus_type_unresolved; value: 0.016 Coverage: Not reported scored / Not reported eligible	Author-reported evaluation · Source checked Methods, coverage and source RDKit2D + MLP on TDC ADMET benchmark group TDC-BBB: Distribution: TDC.BBB Scaffold split, as the ADMET benchmark group defines it. Table 4 reports a value and a plus-or-minus spread but does not identify the spread's statistical meaning. Aggregation: Not reported Therapeutics Data Commons: Machine Learning Datasets and Tasks for Drug Discovery and Development · Table 4, block(Distribution), row(RDKit2D + MLP), column(TDC.BBB)
Method: RDKit2D + MLP	Task: TDC ADMET benchmark group TDC-BIOAV: Absorption: TDC.Bioav Dataset subset: TDC.Bioav (TDC ADMET benchmark group split)	0.672 ± 0.021 auroc fraction · higher Uncertainty: type: reported_plus_minus_type_unresolved; value: 0.021 Coverage: Not reported scored / Not reported eligible	Author-reported evaluation · Source checked Methods, coverage and source RDKit2D + MLP on TDC ADMET benchmark group TDC-BIOAV: Absorption: TDC.Bioav Scaffold split, as the ADMET benchmark group defines it. Table 4 reports a value and a plus-or-minus spread but does not identify the spread's statistical meaning. Aggregation: Not reported Therapeutics Data Commons: Machine Learning Datasets and Tasks for Drug Discovery and Development · Table 4, block(Absorption), row(RDKit2D + MLP), column(TDC.Bioav)
Method: RDKit2D + MLP	Task: TDC ADMET benchmark group TDC-CACO2: Absorption: TDC.Caco2 Dataset subset: TDC.Caco2 (TDC ADMET benchmark group split)	0.393 ± 0.024 mae error · lower Uncertainty: type: reported_plus_minus_type_unresolved; value: 0.024 Coverage: Not reported scored / Not reported eligible	Author-reported evaluation · Source checked Methods, coverage and source RDKit2D + MLP on TDC ADMET benchmark group TDC-CACO2: Absorption: TDC.Caco2 Scaffold split, as the ADMET benchmark group defines it. Table 4 reports a value and a plus-or-minus spread but does not identify the spread's statistical meaning. Aggregation: Not reported Therapeutics Data Commons: Machine Learning Datasets and Tasks for Drug Discovery and Development · Table 4, block(Absorption), row(RDKit2D + MLP), column(TDC.Caco2)
Method: RDKit2D + MLP	Task: TDC ADMET benchmark group TDC-CL-HEPA: Excretion: TDC.CL-Hepa Dataset subset: TDC.CL-Hepa (TDC ADMET benchmark group split)	0.382 ± 0.007 spearman correlation · higher Uncertainty: type: reported_plus_minus_type_unresolved; value: 0.007 Coverage: Not reported scored / Not reported eligible	Author-reported evaluation · Source checked Methods, coverage and source RDKit2D + MLP on TDC ADMET benchmark group TDC-CL-HEPA: Excretion: TDC.CL-Hepa Scaffold split, as the ADMET benchmark group defines it. Table 4 reports a value and a plus-or-minus spread but does not identify the spread's statistical meaning. Aggregation: Not reported Therapeutics Data Commons: Machine Learning Datasets and Tasks for Drug Discovery and Development · Table 4, block(Excretion), row(RDKit2D + MLP), column(TDC.CL-Hepa)
Method: RDKit2D + MLP	Task: TDC ADMET benchmark group TDC-CL-MICRO: Excretion: TDC.CL-Micro Dataset subset: TDC.CL-Micro (TDC ADMET benchmark group split)	0.586 ± 0.014 spearman correlation · higher Uncertainty: type: reported_plus_minus_type_unresolved; value: 0.014 Coverage: Not reported scored / Not reported eligible	Author-reported evaluation · Source checked Methods, coverage and source RDKit2D + MLP on TDC ADMET benchmark group TDC-CL-MICRO: Excretion: TDC.CL-Micro Scaffold split, as the ADMET benchmark group defines it. Table 4 reports a value and a plus-or-minus spread but does not identify the spread's statistical meaning. Aggregation: Not reported Therapeutics Data Commons: Machine Learning Datasets and Tasks for Drug Discovery and Development · Table 4, block(Excretion), row(RDKit2D + MLP), column(TDC.CL-Micro)
Method: RDKit2D + MLP	Task: TDC ADMET benchmark group TDC-CYP2C9-INHIBITION: Metabolism: TDC.CYP2C9 Inhibition Dataset subset: TDC.CYP2C9 Inhibition (TDC ADMET benchmark group split)	0.742 ± 0.006 auprc fraction · higher Uncertainty: type: reported_plus_minus_type_unresolved; value: 0.006 Coverage: Not reported scored / Not reported eligible	Author-reported evaluation · Source checked Methods, coverage and source RDKit2D + MLP on TDC ADMET benchmark group TDC-CYP2C9-INHIBITION: Metabolism: TDC.CYP2C9 Inhibition Scaffold split, as the ADMET benchmark group defines it. Table 4 reports a value and a plus-or-minus spread but does not identify the spread's statistical meaning. Aggregation: Not reported Therapeutics Data Commons: Machine Learning Datasets and Tasks for Drug Discovery and Development · Table 4, block(Metabolism), row(RDKit2D + MLP), column(TDC.CYP2C9 Inhibition)
Method: RDKit2D + MLP	Task: TDC ADMET benchmark group TDC-CYP2C9-SUBSTRATE: Metabolism: TDC.CYP2C9 Substrate Dataset subset: TDC.CYP2C9 Substrate (TDC ADMET benchmark group split)	0.360 ± 0.040 auprc fraction · higher Uncertainty: type: reported_plus_minus_type_unresolved; value: 0.040 Coverage: Not reported scored / Not reported eligible	Author-reported evaluation · Source checked Methods, coverage and source RDKit2D + MLP on TDC ADMET benchmark group TDC-CYP2C9-SUBSTRATE: Metabolism: TDC.CYP2C9 Substrate Scaffold split, as the ADMET benchmark group defines it. Table 4 reports a value and a plus-or-minus spread but does not identify the spread's statistical meaning. Aggregation: Not reported Therapeutics Data Commons: Machine Learning Datasets and Tasks for Drug Discovery and Development · Table 4, block(Metabolism), row(RDKit2D + MLP), column(TDC.CYP2C9 Substrate)
Method: RDKit2D + MLP	Task: TDC ADMET benchmark group TDC-CYP2D6-INHIBITION: Metabolism: TDC.CYP2D6 Inhibition Dataset subset: TDC.CYP2D6 Inhibition (TDC ADMET benchmark group split)	0.616 ± 0.007 auprc fraction · higher Uncertainty: type: reported_plus_minus_type_unresolved; value: 0.007 Coverage: Not reported scored / Not reported eligible	Author-reported evaluation · Source checked Methods, coverage and source RDKit2D + MLP on TDC ADMET benchmark group TDC-CYP2D6-INHIBITION: Metabolism: TDC.CYP2D6 Inhibition Scaffold split, as the ADMET benchmark group defines it. Table 4 reports a value and a plus-or-minus spread but does not identify the spread's statistical meaning. Aggregation: Not reported Therapeutics Data Commons: Machine Learning Datasets and Tasks for Drug Discovery and Development · Table 4, block(Metabolism), row(RDKit2D + MLP), column(TDC.CYP2D6 Inhibition)
Method: RDKit2D + MLP	Task: TDC ADMET benchmark group TDC-CYP2D6-SUBSTRATE: Metabolism: TDC.CYP2D6 Substrate Dataset subset: TDC.CYP2D6 Substrate (TDC ADMET benchmark group split)	0.677 ± 0.047 auprc fraction · higher Uncertainty: type: reported_plus_minus_type_unresolved; value: 0.047 Coverage: Not reported scored / Not reported eligible	Author-reported evaluation · Source checked Methods, coverage and source RDKit2D + MLP on TDC ADMET benchmark group TDC-CYP2D6-SUBSTRATE: Metabolism: TDC.CYP2D6 Substrate Scaffold split, as the ADMET benchmark group defines it. Table 4 reports a value and a plus-or-minus spread but does not identify the spread's statistical meaning. Aggregation: Not reported Therapeutics Data Commons: Machine Learning Datasets and Tasks for Drug Discovery and Development · Table 4, block(Metabolism), row(RDKit2D + MLP), column(TDC.CYP2D6 Substrate)
Method: RDKit2D + MLP	Task: TDC ADMET benchmark group TDC-CYP3A4-INHIBITION: Metabolism: TDC.CYP3A4 Inhibition Dataset subset: TDC.CYP3A4 Inhibition (TDC ADMET benchmark group split)	0.829 ± 0.007 auprc fraction · higher Uncertainty: type: reported_plus_minus_type_unresolved; value: 0.007 Coverage: Not reported scored / Not reported eligible	Author-reported evaluation · Source checked Methods, coverage and source RDKit2D + MLP on TDC ADMET benchmark group TDC-CYP3A4-INHIBITION: Metabolism: TDC.CYP3A4 Inhibition Scaffold split, as the ADMET benchmark group defines it. Table 4 reports a value and a plus-or-minus spread but does not identify the spread's statistical meaning. Aggregation: Not reported Therapeutics Data Commons: Machine Learning Datasets and Tasks for Drug Discovery and Development · Table 4, block(Metabolism), row(RDKit2D + MLP), column(TDC.CYP3A4 Inhibition)
Method: RDKit2D + MLP	Task: TDC ADMET benchmark group TDC-CYP3A4-SUBSTRATE: Metabolism: TDC.CYP3A4 Substrate Dataset subset: TDC.CYP3A4 Substrate (TDC ADMET benchmark group split)	0.639 ± 0.012 auroc fraction · higher Uncertainty: type: reported_plus_minus_type_unresolved; value: 0.012 Coverage: Not reported scored / Not reported eligible	Author-reported evaluation · Source checked Methods, coverage and source RDKit2D + MLP on TDC ADMET benchmark group TDC-CYP3A4-SUBSTRATE: Metabolism: TDC.CYP3A4 Substrate Scaffold split, as the ADMET benchmark group defines it. Table 4 reports a value and a plus-or-minus spread but does not identify the spread's statistical meaning. Aggregation: Not reported Therapeutics Data Commons: Machine Learning Datasets and Tasks for Drug Discovery and Development · Table 4, block(Metabolism), row(RDKit2D + MLP), column(TDC.CYP3A4 Substrate)
Method: RDKit2D + MLP	Task: TDC ADMET benchmark group TDC-DILI: Toxicity: TDC.DILI Dataset subset: TDC.DILI (TDC ADMET benchmark group split)	0.875 ± 0.019 auroc fraction · higher Uncertainty: type: reported_plus_minus_type_unresolved; value: 0.019 Coverage: Not reported scored / Not reported eligible	Author-reported evaluation · Source checked Methods, coverage and source RDKit2D + MLP on TDC ADMET benchmark group TDC-DILI: Toxicity: TDC.DILI Scaffold split, as the ADMET benchmark group defines it. Table 4 reports a value and a plus-or-minus spread but does not identify the spread's statistical meaning. Aggregation: Not reported Therapeutics Data Commons: Machine Learning Datasets and Tasks for Drug Discovery and Development · Table 4, block(Toxicity), row(RDKit2D + MLP), column(TDC.DILI)
Method: RDKit2D + MLP	Task: TDC ADMET benchmark group TDC-HALF-LIFE: Excretion: TDC.Half Life Dataset subset: TDC.Half Life (TDC ADMET benchmark group split)	0.184 ± 0.111 spearman correlation · higher Uncertainty: type: reported_plus_minus_type_unresolved; value: 0.111 Coverage: Not reported scored / Not reported eligible	Author-reported evaluation · Source checked Methods, coverage and source RDKit2D + MLP on TDC ADMET benchmark group TDC-HALF-LIFE: Excretion: TDC.Half Life Scaffold split, as the ADMET benchmark group defines it. Table 4 reports a value and a plus-or-minus spread but does not identify the spread's statistical meaning. Aggregation: Not reported Therapeutics Data Commons: Machine Learning Datasets and Tasks for Drug Discovery and Development · Table 4, block(Excretion), row(RDKit2D + MLP), column(TDC.Half_Life)
Method: RDKit2D + MLP	Task: TDC ADMET benchmark group TDC-HERG: Toxicity: TDC.hERG Dataset subset: TDC.hERG (TDC ADMET benchmark group split)	0.841 ± 0.020 auroc fraction · higher Uncertainty: type: reported_plus_minus_type_unresolved; value: 0.020 Coverage: Not reported scored / Not reported eligible	Author-reported evaluation · Source checked Methods, coverage and source RDKit2D + MLP on TDC ADMET benchmark group TDC-HERG: Toxicity: TDC.hERG Scaffold split, as the ADMET benchmark group defines it. Table 4 reports a value and a plus-or-minus spread but does not identify the spread's statistical meaning. Aggregation: Not reported Therapeutics Data Commons: Machine Learning Datasets and Tasks for Drug Discovery and Development · Table 4, block(Toxicity), row(RDKit2D + MLP), column(TDC.hERG)
Method: RDKit2D + MLP	Task: TDC ADMET benchmark group TDC-HIA: Absorption: TDC.HIA Dataset subset: TDC.HIA (TDC ADMET benchmark group split)	0.972 ± 0.008 auroc fraction · higher Uncertainty: type: reported_plus_minus_type_unresolved; value: 0.008 Coverage: Not reported scored / Not reported eligible	Author-reported evaluation · Source checked Methods, coverage and source RDKit2D + MLP on TDC ADMET benchmark group TDC-HIA: Absorption: TDC.HIA Scaffold split, as the ADMET benchmark group defines it. Table 4 reports a value and a plus-or-minus spread but does not identify the spread's statistical meaning. Aggregation: Not reported Therapeutics Data Commons: Machine Learning Datasets and Tasks for Drug Discovery and Development · Table 4, block(Absorption), row(RDKit2D + MLP), column(TDC.HIA)
Method: RDKit2D + MLP	Task: TDC ADMET benchmark group TDC-LD50: Toxicity: TDC.LD50 Dataset subset: TDC.LD50 (TDC ADMET benchmark group split)	0.678 ± 0.003 mae error · lower Uncertainty: type: reported_plus_minus_type_unresolved; value: 0.003 Coverage: Not reported scored / Not reported eligible	Author-reported evaluation · Source checked Methods, coverage and source RDKit2D + MLP on TDC ADMET benchmark group TDC-LD50: Toxicity: TDC.LD50 Scaffold split, as the ADMET benchmark group defines it. Table 4 reports a value and a plus-or-minus spread but does not identify the spread's statistical meaning. Aggregation: Not reported Therapeutics Data Commons: Machine Learning Datasets and Tasks for Drug Discovery and Development · Table 4, block(Toxicity), row(RDKit2D + MLP), column(TDC.LD50)
Method: RDKit2D + MLP	Task: TDC ADMET benchmark group TDC-LIPO: Absorption: TDC.Lipo Dataset subset: TDC.Lipo (TDC ADMET benchmark group split)	0.574 ± 0.017 mae error · lower Uncertainty: type: reported_plus_minus_type_unresolved; value: 0.017 Coverage: Not reported scored / Not reported eligible	Author-reported evaluation · Source checked Methods, coverage and source RDKit2D + MLP on TDC ADMET benchmark group TDC-LIPO: Absorption: TDC.Lipo Scaffold split, as the ADMET benchmark group defines it. Table 4 reports a value and a plus-or-minus spread but does not identify the spread's statistical meaning. Aggregation: Not reported Therapeutics Data Commons: Machine Learning Datasets and Tasks for Drug Discovery and Development · Table 4, block(Absorption), row(RDKit2D + MLP), column(TDC.Lipo)
Method: RDKit2D + MLP	Task: TDC ADMET benchmark group TDC-PGP: Absorption: TDC.Pgp Dataset subset: TDC.Pgp (TDC ADMET benchmark group split)	0.918 ± 0.007 auroc fraction · higher Uncertainty: type: reported_plus_minus_type_unresolved; value: 0.007 Coverage: Not reported scored / Not reported eligible	Author-reported evaluation · Source checked Methods, coverage and source RDKit2D + MLP on TDC ADMET benchmark group TDC-PGP: Absorption: TDC.Pgp Scaffold split, as the ADMET benchmark group defines it. Table 4 reports a value and a plus-or-minus spread but does not identify the spread's statistical meaning. Aggregation: Not reported Therapeutics Data Commons: Machine Learning Datasets and Tasks for Drug Discovery and Development · Table 4, block(Absorption), row(RDKit2D + MLP), column(TDC.Pgp)
Method: RDKit2D + MLP	Task: TDC ADMET benchmark group TDC-PPBR: Distribution: TDC.PPBR Dataset subset: TDC.PPBR (TDC ADMET benchmark group split)	9.994 ± 0.319 mae error · lower Uncertainty: type: reported_plus_minus_type_unresolved; value: 0.319 Coverage: Not reported scored / Not reported eligible	Author-reported evaluation · Source checked Methods, coverage and source RDKit2D + MLP on TDC ADMET benchmark group TDC-PPBR: Distribution: TDC.PPBR Scaffold split, as the ADMET benchmark group defines it. Table 4 reports a value and a plus-or-minus spread but does not identify the spread's statistical meaning. Aggregation: Not reported Therapeutics Data Commons: Machine Learning Datasets and Tasks for Drug Discovery and Development · Table 4, block(Distribution), row(RDKit2D + MLP), column(TDC.PPBR)
Method: RDKit2D + MLP	Task: TDC ADMET benchmark group TDC-VD: Distribution: TDC.VDss Dataset subset: TDC.VDss (TDC ADMET benchmark group split)	0.561 ± 0.025 spearman correlation · higher Uncertainty: type: reported_plus_minus_type_unresolved; value: 0.025 Coverage: Not reported scored / Not reported eligible	Author-reported evaluation · Source checked Methods, coverage and source RDKit2D + MLP on TDC ADMET benchmark group TDC-VD: Distribution: TDC.VDss Scaffold split, as the ADMET benchmark group defines it. Table 4 reports a value and a plus-or-minus spread but does not identify the spread's statistical meaning. Aggregation: Not reported Therapeutics Data Commons: Machine Learning Datasets and Tasks for Drug Discovery and Development · Table 4, block(Distribution), row(RDKit2D + MLP), column(TDC.VD)

Source checking is not independent reproduction. Release 2026-09-29-06401fd5b220.

Use this model

How it works, versions and access

Strengths, limitations and unresolved questions

Evidence

Source checking verifies the cited claim or transcription. It does not establish independent reproduction.

Evidence table

Inspect claims, sources and review details

Trace each statement to its source and review. A context-only reference supports the record generally; it does not verify an individual field. Source checking does not reproduce an experiment.

One row per statement and cited source. Multiple citations are not independent evaluations. Shared locators are labelled explicitly.

0 evidence rows matching the loaded filters