CNN on TDC ADMET benchmark group TDC-AMES: Toxicity: TDC.AMES
TDC ADMET benchmark group evaluation of CNN on Toxicity: TDC.AMES, scored with AUROC.
Methods and reproduction
TDC ADMET benchmark group evaluation of CNN on Toxicity: TDC.AMES, scored with AUROC.
- task
- TDC ADMET benchmark group TDC-AMES: Toxicity: TDC.AMES
- method
- CNN
- dataset subset
- TDC.AMES (TDC ADMET benchmark group split)
- Split
- Not reported
- Adaptation
- Not reported
- Scoring implementation
- AUROC
No execution recipe has been verified for this exact configuration and evaluation. A benchmark's general instructions may use different inputs, splits or model settings.
Reproducing this published result requires matching its model configuration, data, split and scorer. Source checking or a successful smoke test does not establish score reproduction.
Evaluation procedure
Scaffold split, as the ADMET benchmark group defines it. Values are the mean and standard deviation over repeated runs.
- Method
- CNN
- Task
- TDC ADMET benchmark group TDC-AMES: Toxicity: TDC.AMES
- Dataset subset
- TDC.AMES (TDC ADMET benchmark group split)
- origin
- Author-reported evaluation
- configuration
- Not reported
- protocol id
- tdc-task-tdc-ames
- metric implementation
- AUROC
Metadata review: source checked. Unreported conditions prevent automatic comparisons.
Evaluation results
Release 2026-09-17-134cd1815de8 · 1 evaluation · 1 metric row. Different protocols are not a single leaderboard. Where several source tables report the same metric, the published comparisons above offer a pooled view that names what it does not hold constant.
| Metric and finding | Coverage and uncertainty | Evidence |
|---|---|---|
| CNN on TDC ADMET benchmark group TDC-AMES: Toxicity: TDC.AMES Method: CNNTask: TDC ADMET benchmark group TDC-AMES: Toxicity: TDC.AMESDataset subset: TDC.AMES (TDC ADMET benchmark group split) Scaffold split, as the ADMET benchmark group defines it. Values are the mean and standard deviation over repeated runs. Author-reported evaluation · Evaluation metadata: source checked | ||
| 0.776 ± 0.015 auroc Unit: fraction · Direction: higher | Uncertainty: type: standard deviation; value: 0.015 Scored: Not reported · Eligible: Not reported | source checkedTherapeutics Data Commons: Machine Learning Datasets and Tasks for Drug Discovery and Development · Table 4, block(Toxicity), row(CNN), column(TDC.AMES) Source checking is not 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.
10 evidence rows matching the loaded filters
| Property and statement | Original source and location | Review and provenance |
|---|---|---|
| attributes.comparison.metric_implementation AUROC Context-only references | Therapeutics Data Commons: Machine Learning Datasets and Tasks for Drug Discovery and Development Table 4, block(Toxicity), row(CNN), column(TDC.AMES) Version: arXiv 2102.09548v1; later NSF v2 discovery retrieved partially but full artifact unavailable | not individually reviewed No individual claim review recorded author reported Audit detailsField: Source artifact SHA-256: Hash scope: Exact retrieved primary paper artifact bytes. |
| attributes.comparison.protocol_id tdc-task-tdc-ames Context-only references | Therapeutics Data Commons: Machine Learning Datasets and Tasks for Drug Discovery and Development Table 4, block(Toxicity), row(CNN), column(TDC.AMES) Version: arXiv 2102.09548v1; later NSF v2 discovery retrieved partially but full artifact unavailable | not individually reviewed No individual claim review recorded author reported Audit detailsField: Source artifact SHA-256: Hash scope: Exact retrieved primary paper artifact bytes. |
| attributes.origin author_reported Context-only references | Therapeutics Data Commons: Machine Learning Datasets and Tasks for Drug Discovery and Development Table 4, block(Toxicity), row(CNN), column(TDC.AMES) Version: arXiv 2102.09548v1; later NSF v2 discovery retrieved partially but full artifact unavailable | not individually reviewed No individual claim review recorded author reported Audit detailsField: Source artifact SHA-256: Hash scope: Exact retrieved primary paper artifact bytes. |
| attributes.protocol Scaffold split, as the ADMET benchmark group defines it. Values are the mean and standard deviation over repeated runs. Context-only references | Therapeutics Data Commons: Machine Learning Datasets and Tasks for Drug Discovery and Development Table 4, block(Toxicity), row(CNN), column(TDC.AMES) Version: arXiv 2102.09548v1; later NSF v2 discovery retrieved partially but full artifact unavailable | not individually reviewed No individual claim review recorded author reported Audit detailsField: Source artifact SHA-256: Hash scope: Exact retrieved primary paper artifact bytes. |
| attributes.source_locator Table 4, block(Toxicity), row(CNN), column(TDC.AMES) Context-only references | Therapeutics Data Commons: Machine Learning Datasets and Tasks for Drug Discovery and Development Table 4, block(Toxicity), row(CNN), column(TDC.AMES) Version: arXiv 2102.09548v1; later NSF v2 discovery retrieved partially but full artifact unavailable | not individually reviewed No individual claim review recorded author reported Audit detailsField: Source artifact SHA-256: Hash scope: Exact retrieved primary paper artifact bytes. |
| description TDC ADMET benchmark group evaluation of CNN on Toxicity: TDC.AMES, scored with AUROC. Context-only references | Therapeutics Data Commons: Machine Learning Datasets and Tasks for Drug Discovery and Development Table 4, block(Toxicity), row(CNN), column(TDC.AMES) Version: arXiv 2102.09548v1; later NSF v2 discovery retrieved partially but full artifact unavailable | not individually reviewed No individual claim review recorded author reported Audit detailsField: Source artifact SHA-256: Hash scope: Exact retrieved primary paper artifact bytes. |
| Relationship: benchmark tdc-task-tdc-ames Context-only references | Therapeutics Data Commons: Machine Learning Datasets and Tasks for Drug Discovery and Development Table 4, block(Toxicity), row(CNN), column(TDC.AMES) Version: arXiv 2102.09548v1; later NSF v2 discovery retrieved partially but full artifact unavailable | not individually reviewed No individual claim review recorded author reported Audit detailsField: Source artifact SHA-256: Hash scope: Exact retrieved primary paper artifact bytes. |
| Relationship: dataset tdc-dataset-tdc-ames Context-only references | Therapeutics Data Commons: Machine Learning Datasets and Tasks for Drug Discovery and Development Table 4, block(Toxicity), row(CNN), column(TDC.AMES) Version: arXiv 2102.09548v1; later NSF v2 discovery retrieved partially but full artifact unavailable | not individually reviewed No individual claim review recorded author reported Audit detailsField: Source artifact SHA-256: Hash scope: Exact retrieved primary paper artifact bytes. |
| Relationship: model tdc-method-cnn Context-only references | Therapeutics Data Commons: Machine Learning Datasets and Tasks for Drug Discovery and Development Table 4, block(Toxicity), row(CNN), column(TDC.AMES) Version: arXiv 2102.09548v1; later NSF v2 discovery retrieved partially but full artifact unavailable | not individually reviewed No individual claim review recorded author reported Audit detailsField: Source artifact SHA-256: Hash scope: Exact retrieved primary paper artifact bytes. |
| name CNN on TDC ADMET benchmark group TDC-AMES: Toxicity: TDC.AMES Context-only references | Therapeutics Data Commons: Machine Learning Datasets and Tasks for Drug Discovery and Development Table 4, block(Toxicity), row(CNN), column(TDC.AMES) Version: arXiv 2102.09548v1; later NSF v2 discovery retrieved partially but full artifact unavailable | not individually reviewed No individual claim review recorded author reported Audit detailsField: Source artifact SHA-256: Hash scope: Exact retrieved primary paper artifact bytes. |
Sources and history
Release 2026-09-17-134cd1815de8 · Record review: source checked
1 source records and release history
- Therapeutics Data Commons: Machine Learning Datasets and Tasks for Drug Discovery and Development · Original source · arXiv 2102.09548v1; later NSF v2 discovery retrieved partially but full artifact unavailable
Technical metadata and extraction receipts
Stable ID: tdc-evaluation-cnn-tdc-ames
- areas
- molecular-interactions
- tasks
- Toxicity: TDC.AMES
- origin
- author_reported
- protocol
- Scaffold split, as the ADMET benchmark group defines it. Values are the mean and standard deviation over repeated runs.
- comparison
- protocol id: tdc-task-tdc-ames; metric implementation: AUROC
- missing metadata
- checkpoint revision: unreported; seeds: unreported; budget: unreported; split manifest: unextracted
- source locator
- Table 4, block(Toxicity), row(CNN), column(TDC.AMES)
Related records
- benchmark: TDC ADMET benchmark group TDC-AMES: Toxicity: TDC.AMES
- model: CNN
- dataset: TDC.AMES (TDC ADMET benchmark group split)
- evaluation: CNN · TDC ADMET benchmark group TDC-AMES · AUROC