Therapeutics Data Commons: Machine Learning Datasets and Tasks for Drug Discovery and Development; arXiv 2102.09548v1; later NSF v2 discovery retrieved partially but full artifact unavailable

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Records in this release that cite this source. A record can cite several sources.

3 methods
1 benchmark
22 tasks
22 dataset subsets
66 evaluations
66 results
22 evidence claims

Results

Values as the source printed them. Compare results only under compatible protocols, datasets and metrics.

Model or configuration	Metric	Value	Dataset	Evaluation
CNN	AUROC	0.776 ± 0.015 unitless	TDC.AMES (TDC ADMET benchmark group split)	CNN on TDC ADMET benchmark group TDC-AMES: Toxicity: TDC.AMES
CNN	MAE	1.023 ± 0.023 unit-unreported	TDC.AqSol (TDC ADMET benchmark group split)	CNN on TDC ADMET benchmark group TDC-AQSOL: Absorption: TDC.AqSol
CNN	AUROC	0.781 ± 0.030 unitless	TDC.BBB (TDC ADMET benchmark group split)	CNN on TDC ADMET benchmark group TDC-BBB: Distribution: TDC.BBB
CNN	AUROC	0.613 ± 0.013 unitless	TDC.Bioav (TDC ADMET benchmark group split)	CNN on TDC ADMET benchmark group TDC-BIOAV: Absorption: TDC.Bioav
CNN	MAE	0.446 ± 0.036 unit-unreported	TDC.Caco2 (TDC ADMET benchmark group split)	CNN on TDC ADMET benchmark group TDC-CACO2: Absorption: TDC.Caco2
CNN	Spearman	0.235 ± 0.021 unitless	TDC.CL-Hepa (TDC ADMET benchmark group split)	CNN on TDC ADMET benchmark group TDC-CL-HEPA: Excretion: TDC.CL-Hepa
CNN	Spearman	0.252 ± 0.116 unitless	TDC.CL-Micro (TDC ADMET benchmark group split)	CNN on TDC ADMET benchmark group TDC-CL-MICRO: Excretion: TDC.CL-Micro
CNN	AUPRC	0.713 ± 0.006 fraction	TDC.CYP2C9 Inhibition (TDC ADMET benchmark group split)	CNN on TDC ADMET benchmark group TDC-CYP2C9-INHIBITION: Metabolism: TDC.CYP2C9 Inhibition
CNN	AUPRC	0.367 ± 0.059 fraction	TDC.CYP2C9 Substrate (TDC ADMET benchmark group split)	CNN on TDC ADMET benchmark group TDC-CYP2C9-SUBSTRATE: Metabolism: TDC.CYP2C9 Substrate
CNN	AUPRC	0.544 ± 0.053 fraction	TDC.CYP2D6 Inhibition (TDC ADMET benchmark group split)	CNN on TDC ADMET benchmark group TDC-CYP2D6-INHIBITION: Metabolism: TDC.CYP2D6 Inhibition
CNN	AUPRC	0.485 ± 0.037 fraction	TDC.CYP2D6 Substrate (TDC ADMET benchmark group split)	CNN on TDC ADMET benchmark group TDC-CYP2D6-SUBSTRATE: Metabolism: TDC.CYP2D6 Substrate
CNN	AUPRC	0.821 ± 0.003 fraction	TDC.CYP3A4 Inhibition (TDC ADMET benchmark group split)	CNN on TDC ADMET benchmark group TDC-CYP3A4-INHIBITION: Metabolism: TDC.CYP3A4 Inhibition
CNN	AUROC	0.662 ± 0.031 unitless	TDC.CYP3A4 Substrate (TDC ADMET benchmark group split)	CNN on TDC ADMET benchmark group TDC-CYP3A4-SUBSTRATE: Metabolism: TDC.CYP3A4 Substrate
CNN	AUROC	0.792 ± 0.016 unitless	TDC.DILI (TDC ADMET benchmark group split)	CNN on TDC ADMET benchmark group TDC-DILI: Toxicity: TDC.DILI
CNN	Spearman	0.038 ± 0.138 unitless	TDC.Half Life (TDC ADMET benchmark group split)	CNN on TDC ADMET benchmark group TDC-HALF-LIFE: Excretion: TDC.Half Life
CNN	AUROC	0.754 ± 0.037 unitless	TDC.hERG (TDC ADMET benchmark group split)	CNN on TDC ADMET benchmark group TDC-HERG: Toxicity: TDC.hERG
CNN	AUROC	0.869 ± 0.026 unitless	TDC.HIA (TDC ADMET benchmark group split)	CNN on TDC ADMET benchmark group TDC-HIA: Absorption: TDC.HIA
CNN	MAE	0.675 ± 0.011 unit-unreported	TDC.LD50 (TDC ADMET benchmark group split)	CNN on TDC ADMET benchmark group TDC-LD50: Toxicity: TDC.LD50
CNN	MAE	0.743 ± 0.020 unit-unreported	TDC.Lipo (TDC ADMET benchmark group split)	CNN on TDC ADMET benchmark group TDC-LIPO: Absorption: TDC.Lipo
CNN	AUROC	0.908 ± 0.012 unitless	TDC.Pgp (TDC ADMET benchmark group split)	CNN on TDC ADMET benchmark group TDC-PGP: Absorption: TDC.Pgp
CNN	MAE	11.106 ± 0.358 unit-unreported	TDC.PPBR (TDC ADMET benchmark group split)	CNN on TDC ADMET benchmark group TDC-PPBR: Distribution: TDC.PPBR
CNN	Spearman	0.226 ± 0.114 unitless	TDC.VDss (TDC ADMET benchmark group split)	CNN on TDC ADMET benchmark group TDC-VD: Distribution: TDC.VDss
Morgan + MLP	AUROC	0.794 ± 0.008 unitless	TDC.AMES (TDC ADMET benchmark group split)	Morgan + MLP on TDC ADMET benchmark group TDC-AMES: Toxicity: TDC.AMES
Morgan + MLP	MAE	1.203 ± 0.019 unit-unreported	TDC.AqSol (TDC ADMET benchmark group split)	Morgan + MLP on TDC ADMET benchmark group TDC-AQSOL: Absorption: TDC.AqSol
Morgan + MLP	AUROC	0.823 ± 0.015 unitless	TDC.BBB (TDC ADMET benchmark group split)	Morgan + MLP on TDC ADMET benchmark group TDC-BBB: Distribution: TDC.BBB
Morgan + MLP	AUROC	0.581 ± 0.086 unitless	TDC.Bioav (TDC ADMET benchmark group split)	Morgan + MLP on TDC ADMET benchmark group TDC-BIOAV: Absorption: TDC.Bioav
Morgan + MLP	MAE	0.908 ± 0.060 unit-unreported	TDC.Caco2 (TDC ADMET benchmark group split)	Morgan + MLP on TDC ADMET benchmark group TDC-CACO2: Absorption: TDC.Caco2
Morgan + MLP	Spearman	0.272 ± 0.068 unitless	TDC.CL-Hepa (TDC ADMET benchmark group split)	Morgan + MLP on TDC ADMET benchmark group TDC-CL-HEPA: Excretion: TDC.CL-Hepa
Morgan + MLP	Spearman	0.492 ± 0.020 unitless	TDC.CL-Micro (TDC ADMET benchmark group split)	Morgan + MLP on TDC ADMET benchmark group TDC-CL-MICRO: Excretion: TDC.CL-Micro
Morgan + MLP	AUPRC	0.715 ± 0.004 fraction	TDC.CYP2C9 Inhibition (TDC ADMET benchmark group split)	Morgan + MLP on TDC ADMET benchmark group TDC-CYP2C9-INHIBITION: Metabolism: TDC.CYP2C9 Inhibition
Morgan + MLP	AUPRC	0.380 ± 0.015 fraction	TDC.CYP2C9 Substrate (TDC ADMET benchmark group split)	Morgan + MLP on TDC ADMET benchmark group TDC-CYP2C9-SUBSTRATE: Metabolism: TDC.CYP2C9 Substrate
Morgan + MLP	AUPRC	0.587 ± 0.011 fraction	TDC.CYP2D6 Inhibition (TDC ADMET benchmark group split)	Morgan + MLP on TDC ADMET benchmark group TDC-CYP2D6-INHIBITION: Metabolism: TDC.CYP2D6 Inhibition
Morgan + MLP	AUPRC	0.671 ± 0.066 fraction	TDC.CYP2D6 Substrate (TDC ADMET benchmark group split)	Morgan + MLP on TDC ADMET benchmark group TDC-CYP2D6-SUBSTRATE: Metabolism: TDC.CYP2D6 Substrate
Morgan + MLP	AUPRC	0.827 ± 0.009 fraction	TDC.CYP3A4 Inhibition (TDC ADMET benchmark group split)	Morgan + MLP on TDC ADMET benchmark group TDC-CYP3A4-INHIBITION: Metabolism: TDC.CYP3A4 Inhibition
Morgan + MLP	AUROC	0.633 ± 0.013 unitless	TDC.CYP3A4 Substrate (TDC ADMET benchmark group split)	Morgan + MLP on TDC ADMET benchmark group TDC-CYP3A4-SUBSTRATE: Metabolism: TDC.CYP3A4 Substrate
Morgan + MLP	AUROC	0.832 ± 0.021 unitless	TDC.DILI (TDC ADMET benchmark group split)	Morgan + MLP on TDC ADMET benchmark group TDC-DILI: Toxicity: TDC.DILI
Morgan + MLP	Spearman	0.329 ± 0.083 unitless	TDC.Half Life (TDC ADMET benchmark group split)	Morgan + MLP on TDC ADMET benchmark group TDC-HALF-LIFE: Excretion: TDC.Half Life
Morgan + MLP	AUROC	0.736 ± 0.023 unitless	TDC.hERG (TDC ADMET benchmark group split)	Morgan + MLP on TDC ADMET benchmark group TDC-HERG: Toxicity: TDC.hERG
Morgan + MLP	AUROC	0.807 ± 0.072 unitless	TDC.HIA (TDC ADMET benchmark group split)	Morgan + MLP on TDC ADMET benchmark group TDC-HIA: Absorption: TDC.HIA
Morgan + MLP	MAE	0.649 ± 0.019 unit-unreported	TDC.LD50 (TDC ADMET benchmark group split)	Morgan + MLP on TDC ADMET benchmark group TDC-LD50: Toxicity: TDC.LD50
Morgan + MLP	MAE	0.701 ± 0.009 unit-unreported	TDC.Lipo (TDC ADMET benchmark group split)	Morgan + MLP on TDC ADMET benchmark group TDC-LIPO: Absorption: TDC.Lipo
Morgan + MLP	AUROC	0.880 ± 0.006 unitless	TDC.Pgp (TDC ADMET benchmark group split)	Morgan + MLP on TDC ADMET benchmark group TDC-PGP: Absorption: TDC.Pgp
Morgan + MLP	MAE	12.848 ± 0.362 unit-unreported	TDC.PPBR (TDC ADMET benchmark group split)	Morgan + MLP on TDC ADMET benchmark group TDC-PPBR: Distribution: TDC.PPBR
Morgan + MLP	Spearman	0.493 ± 0.011 unitless	TDC.VDss (TDC ADMET benchmark group split)	Morgan + MLP on TDC ADMET benchmark group TDC-VD: Distribution: TDC.VDss
RDKit2D + MLP	AUROC	0.823 ± 0.011 unitless	TDC.AMES (TDC ADMET benchmark group split)	RDKit2D + MLP on TDC ADMET benchmark group TDC-AMES: Toxicity: TDC.AMES
RDKit2D + MLP	MAE	0.827 ± 0.047 unit-unreported	TDC.AqSol (TDC ADMET benchmark group split)	RDKit2D + MLP on TDC ADMET benchmark group TDC-AQSOL: Absorption: TDC.AqSol
RDKit2D + MLP	AUROC	0.889 ± 0.016 unitless	TDC.BBB (TDC ADMET benchmark group split)	RDKit2D + MLP on TDC ADMET benchmark group TDC-BBB: Distribution: TDC.BBB
RDKit2D + MLP	AUROC	0.672 ± 0.021 unitless	TDC.Bioav (TDC ADMET benchmark group split)	RDKit2D + MLP on TDC ADMET benchmark group TDC-BIOAV: Absorption: TDC.Bioav
RDKit2D + MLP	MAE	0.393 ± 0.024 unit-unreported	TDC.Caco2 (TDC ADMET benchmark group split)	RDKit2D + MLP on TDC ADMET benchmark group TDC-CACO2: Absorption: TDC.Caco2
RDKit2D + MLP	Spearman	0.382 ± 0.007 unitless	TDC.CL-Hepa (TDC ADMET benchmark group split)	RDKit2D + MLP on TDC ADMET benchmark group TDC-CL-HEPA: Excretion: TDC.CL-Hepa

Claims

Statements this source supports, each with where in the source it was checked.

TDC ADMET benchmark group TDC-AMES: part of discovery-benchmark-tdc-molecular-tasks: Part of TDC molecular tasks (Table 3, row(TDC.AMES))
TDC ADMET benchmark group TDC-AQSOL: part of discovery-benchmark-tdc-molecular-tasks: Part of TDC molecular tasks (Table 3, row(TDC.AqSol))
TDC ADMET benchmark group TDC-BBB: part of discovery-benchmark-tdc-molecular-tasks: Part of TDC molecular tasks (Table 3, row(TDC.BBB))
TDC ADMET benchmark group TDC-BIOAV: part of discovery-benchmark-tdc-molecular-tasks: Part of TDC molecular tasks (Table 3, row(TDC.Bioav))
TDC ADMET benchmark group TDC-CACO2: part of discovery-benchmark-tdc-molecular-tasks: Part of TDC molecular tasks (Table 3, row(TDC.Caco2))
TDC ADMET benchmark group TDC-CL-HEPA: part of discovery-benchmark-tdc-molecular-tasks: Part of TDC molecular tasks (Table 3, row(TDC.CL-Hepa))
TDC ADMET benchmark group TDC-CL-MICRO: part of discovery-benchmark-tdc-molecular-tasks: Part of TDC molecular tasks (Table 3, row(TDC.CL-Micro))
TDC ADMET benchmark group TDC-CYP2C9-INHIBITION: part of discovery-benchmark-tdc-molecular-tasks: Part of TDC molecular tasks (Table 3, row(TDC.CYP2C9 Inhibition))
TDC ADMET benchmark group TDC-CYP2C9-SUBSTRATE: part of discovery-benchmark-tdc-molecular-tasks: Part of TDC molecular tasks (Table 3, row(TDC.CYP2C9 Substrate))
TDC ADMET benchmark group TDC-CYP2D6-INHIBITION: part of discovery-benchmark-tdc-molecular-tasks: Part of TDC molecular tasks (Table 3, row(TDC.CYP2D6 Inhibition))
TDC ADMET benchmark group TDC-CYP2D6-SUBSTRATE: part of discovery-benchmark-tdc-molecular-tasks: Part of TDC molecular tasks (Table 3, row(TDC.CYP2D6 Substrate))
TDC ADMET benchmark group TDC-CYP3A4-INHIBITION: part of discovery-benchmark-tdc-molecular-tasks: Part of TDC molecular tasks (Table 3, row(TDC.CYP3A4 Inhibition))
TDC ADMET benchmark group TDC-CYP3A4-SUBSTRATE: part of discovery-benchmark-tdc-molecular-tasks: Part of TDC molecular tasks (Table 3, row(TDC.CYP3A4 Substrate))
TDC ADMET benchmark group TDC-DILI: part of discovery-benchmark-tdc-molecular-tasks: Part of TDC molecular tasks (Table 3, row(TDC.DILI))
TDC ADMET benchmark group TDC-HALF-LIFE: part of discovery-benchmark-tdc-molecular-tasks: Part of TDC molecular tasks (Table 3, row(TDC.Half Life))
TDC ADMET benchmark group TDC-HERG: part of discovery-benchmark-tdc-molecular-tasks: Part of TDC molecular tasks (Table 3, row(TDC.hERG))
TDC ADMET benchmark group TDC-HIA: part of discovery-benchmark-tdc-molecular-tasks: Part of TDC molecular tasks (Table 3, row(TDC.HIA))
TDC ADMET benchmark group TDC-LD50: part of discovery-benchmark-tdc-molecular-tasks: Part of TDC molecular tasks (Table 3, row(TDC.LD50))
TDC ADMET benchmark group TDC-LIPO: part of discovery-benchmark-tdc-molecular-tasks: Part of TDC molecular tasks (Table 3, row(TDC.Lipo))
TDC ADMET benchmark group TDC-PGP: part of discovery-benchmark-tdc-molecular-tasks: Part of TDC molecular tasks (Table 3, row(TDC.Pgp))
TDC ADMET benchmark group TDC-PPBR: part of discovery-benchmark-tdc-molecular-tasks: Part of TDC molecular tasks (Table 3, row(TDC.PPBR))
TDC ADMET benchmark group TDC-VD: part of discovery-benchmark-tdc-molecular-tasks: Part of TDC molecular tasks (Table 3, row(TDC.VDss))

Models, benchmarks and other records

Methods (3)

Benchmarks (1)

TDC molecular tasks

Tasks (22)

Dataset subsets (22)

Evaluations (66)

Evidence

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Evidence table

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15 evidence rows matching the loaded filters

Claims, original sources and review scope · Release 2026-11-02-a7f03c9e55a5
Property and statement	Original source and location	Review and provenance
Artifact SHA-256 aaa5526f6f100093bc06c9921a8564ad08cfd5332270d614d7681051c2dd66bc Source metadata	Therapeutics Data Commons: Machine Learning Datasets and Tasks for Drug Discovery and Development Original source ↗ No field-specific location recorded Version: arXiv 2102.09548v1; later NSF v2 discovery retrieved partially but full artifact unavailable Retrieved: 2026-09-16T21:04:55.709744+00:00	catalogued No individual claim review recorded Audit details Field: `attributes.artifact_sha256` Source artifact SHA-256: `aaa5526f6f100093bc06c9921a8564ad08cfd5332270d614d7681051c2dd66bc` Hash scope: Exact retrieved primary paper artifact bytes. Inspected artifact
Artifact url https://arxiv.org/pdf/2102.09548v1 Source metadata	Therapeutics Data Commons: Machine Learning Datasets and Tasks for Drug Discovery and Development Original source ↗ No field-specific location recorded Version: arXiv 2102.09548v1; later NSF v2 discovery retrieved partially but full artifact unavailable Retrieved: 2026-09-16T21:04:55.709744+00:00	catalogued No individual claim review recorded Audit details Field: `attributes.artifact_url` Source artifact SHA-256: `aaa5526f6f100093bc06c9921a8564ad08cfd5332270d614d7681051c2dd66bc` Hash scope: Exact retrieved primary paper artifact bytes. Inspected artifact
Hash scope Exact retrieved primary paper artifact bytes. Source metadata	Therapeutics Data Commons: Machine Learning Datasets and Tasks for Drug Discovery and Development Original source ↗ No field-specific location recorded Version: arXiv 2102.09548v1; later NSF v2 discovery retrieved partially but full artifact unavailable Retrieved: 2026-09-16T21:04:55.709744+00:00	catalogued No individual claim review recorded Audit details Field: `attributes.hash_scope` Source artifact SHA-256: `aaa5526f6f100093bc06c9921a8564ad08cfd5332270d614d7681051c2dd66bc` Hash scope: Exact retrieved primary paper artifact bytes. Inspected artifact
Retrieved at 2026-09-16T21:04:55.709744+00:00 Source metadata	Therapeutics Data Commons: Machine Learning Datasets and Tasks for Drug Discovery and Development Original source ↗ No field-specific location recorded Version: arXiv 2102.09548v1; later NSF v2 discovery retrieved partially but full artifact unavailable Retrieved: 2026-09-16T21:04:55.709744+00:00	catalogued No individual claim review recorded Audit details Field: `attributes.retrieved_at` Source artifact SHA-256: `aaa5526f6f100093bc06c9921a8564ad08cfd5332270d614d7681051c2dd66bc` Hash scope: Exact retrieved primary paper artifact bytes. Inspected artifact
Review method 1 values automated-source-review Source metadata	Therapeutics Data Commons: Machine Learning Datasets and Tasks for Drug Discovery and Development Original source ↗ No field-specific location recorded Version: arXiv 2102.09548v1; later NSF v2 discovery retrieved partially but full artifact unavailable Retrieved: 2026-09-16T21:04:55.709744+00:00	catalogued No individual claim review recorded Audit details Field: `attributes.review.method` Source artifact SHA-256: `aaa5526f6f100093bc06c9921a8564ad08cfd5332270d614d7681051c2dd66bc` Hash scope: Exact retrieved primary paper artifact bytes. Inspected artifact
Review: scope Source identification and table transcription; no independent experimental reproduction. Source metadata	Therapeutics Data Commons: Machine Learning Datasets and Tasks for Drug Discovery and Development Original source ↗ No field-specific location recorded Version: arXiv 2102.09548v1; later NSF v2 discovery retrieved partially but full artifact unavailable Retrieved: 2026-09-16T21:04:55.709744+00:00	catalogued No individual claim review recorded Audit details Field: `attributes.review.scope` Source artifact SHA-256: `aaa5526f6f100093bc06c9921a8564ad08cfd5332270d614d7681051c2dd66bc` Hash scope: Exact retrieved primary paper artifact bytes. Inspected artifact
Url https://arxiv.org/pdf/2102.09548v1 Source metadata	Therapeutics Data Commons: Machine Learning Datasets and Tasks for Drug Discovery and Development Original source ↗ No field-specific location recorded Version: arXiv 2102.09548v1; later NSF v2 discovery retrieved partially but full artifact unavailable Retrieved: 2026-09-16T21:04:55.709744+00:00	catalogued No individual claim review recorded Audit details Field: `attributes.url` Source artifact SHA-256: `aaa5526f6f100093bc06c9921a8564ad08cfd5332270d614d7681051c2dd66bc` Hash scope: Exact retrieved primary paper artifact bytes. Inspected artifact
Version arXiv 2102.09548v1; later NSF v2 discovery retrieved partially but full artifact unavailable Source metadata	Therapeutics Data Commons: Machine Learning Datasets and Tasks for Drug Discovery and Development Original source ↗ No field-specific location recorded Version: arXiv 2102.09548v1; later NSF v2 discovery retrieved partially but full artifact unavailable Retrieved: 2026-09-16T21:04:55.709744+00:00	catalogued No individual claim review recorded Audit details Field: `attributes.version` Source artifact SHA-256: `aaa5526f6f100093bc06c9921a8564ad08cfd5332270d614d7681051c2dd66bc` Hash scope: Exact retrieved primary paper artifact bytes. Inspected artifact
Description Primary reference; inspect retrieval status and review scope. Source metadata	Therapeutics Data Commons: Machine Learning Datasets and Tasks for Drug Discovery and Development Original source ↗ No field-specific location recorded Version: arXiv 2102.09548v1; later NSF v2 discovery retrieved partially but full artifact unavailable Retrieved: 2026-09-16T21:04:55.709744+00:00	catalogued No individual claim review recorded Audit details Field: `description` Source artifact SHA-256: `aaa5526f6f100093bc06c9921a8564ad08cfd5332270d614d7681051c2dd66bc` Hash scope: Exact retrieved primary paper artifact bytes. Inspected artifact
Search facets None recorded Source metadata	Therapeutics Data Commons: Machine Learning Datasets and Tasks for Drug Discovery and Development Original source ↗ No field-specific location recorded Version: arXiv 2102.09548v1; later NSF v2 discovery retrieved partially but full artifact unavailable Retrieved: 2026-09-16T21:04:55.709744+00:00	catalogued No individual claim review recorded Audit details Field: `facets` Source artifact SHA-256: `aaa5526f6f100093bc06c9921a8564ad08cfd5332270d614d7681051c2dd66bc` Hash scope: Exact retrieved primary paper artifact bytes. Inspected artifact

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Technical metadata and extraction receipts

Stable ID: evidence-expansion-tdc-cached-v1-aaa5526f

url: https://arxiv.org/pdf/2102.09548v1
version: arXiv 2102.09548v1; later NSF v2 discovery retrieved partially but full artifact unavailable
retrieved at: 2026-09-16T21:04:55.709744+00:00
artifact sha256: aaa5526f6f100093bc06c9921a8564ad08cfd5332270d614d7681051c2dd66bc
artifact url: https://arxiv.org/pdf/2102.09548v1
hash scope: Exact retrieved primary paper artifact bytes.
review: scope: Source identification and table transcription; no independent experimental reproduction.; method: automated-source-review

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