# Molecular Property Prediction on ToxCast Source: [Molecular Property Prediction on ToxCast]() Collection index: [llms.txt]() Data updated: 2026-04-30T07:10:18.314Z Evaluation of model performance on the ToxCast dataset for molecular property prediction tasks, typically measured using ROC-AUC. A research result applies to its stated dataset, split, metric and evaluation configuration. Compare like-for-like settings, preserve the metric's unit and direction, and distinguish paper-reported results from independent reproduction. The best result recorded here is not a claim of exhaustive, current global coverage. | Scope | Recorded value | | --- | --- | | Task | Molecular property prediction | | Dataset (including any stated split) | ToxCast | | Metric | ROC-AUC | | Unit | SCALAR | | Direction | Higher is better | | Results loaded | 19 of 19 | | Coverage | All results currently returned for this benchmark | Evaluation settings may differ between results. The original papers and recorded configurations are needed to establish comparability. A shared metric name alone does not establish an identical protocol. ## Metrics - [ROC-AUC](): Higher is better; unit: SCALAR. ## Recorded results | Method | ROC-AUC | Result date | Report paper | | --- | --- | --- | --- | | CHCL | 0.6454 | Not recorded | 69f2e22855a3c32af89fc715 | | GMCL | 0.6421 | Not recorded | 69f2e22855a3c32af89fc715 | | AttrMasking | 0.642 | Not recorded | 68fa6d011e209131cea373c0 | | AttrMasking | 0.642 | Not recorded | 69f2e22855a3c32af89fc715 | | GraphMAE | 0.641 | Not recorded | 68fa6d011e209131cea373c0 | | EdgePred | 0.641 | Not recorded | 69f2e22855a3c32af89fc715 | | ContextPred | 0.639 | Not recorded | 68fa6d011e209131cea373c0 | | ContextPred | 0.639 | Not recorded | 69f2e22855a3c32af89fc715 | | GraphLoG | 0.635 | Not recorded | 68fa6d011e209131cea373c0 | | AutoGCL | 0.6347 | Not recorded | 69f2e22855a3c32af89fc715 | | No Pretrain | 0.634 | Not recorded | 69f2e22855a3c32af89fc715 | | No-pretrain | 0.633 | Not recorded | 68fa6d011e209131cea373c0 | | AD-GCL | 0.6307 | Not recorded | 69f2e22855a3c32af89fc715 | | JOAO | 0.6294 | Not recorded | 69f2e22855a3c32af89fc715 | | JOAO | 0.629 | Not recorded | 68fa6d011e209131cea373c0 | | Infomax | 0.627 | Not recorded | 68fa6d011e209131cea373c0 | | Infomax | 0.627 | Not recorded | 69f2e22855a3c32af89fc715 | | GraphCL | 0.624 | Not recorded | 68fa6d011e209131cea373c0 | | GraphCL | 0.624 | Not recorded | 69f2e22855a3c32af89fc715 | ### CHCL ROC-AUC: 0.6454. Result ID: 69f3005547f34ce924d8f499. [Reporting paper]() [Method origin paper]() Recorded evaluation configuration: {"Model":"CHCL"}. This record does not assert independent reproduction. ### GMCL ROC-AUC: 0.6421. Result ID: 69f3005547f34ce924d8f498. [Reporting paper]() Recorded evaluation configuration: {"Model":"GMCL"}. This record does not assert independent reproduction. ### AttrMasking ROC-AUC: 0.642. Result ID: 698f71c53a6c314849f89b6c. [Reporting paper]() [Method origin paper]() [Implementation]() Recorded evaluation configuration: {"Pre-training dataset":"ZINC15","Protocol":"Fine-tuning"}. This record does not assert independent reproduction. ### AttrMasking ROC-AUC: 0.642. Result ID: 69f3005547f34ce924d8f492. [Reporting paper]() [Method origin paper]() [Implementation]() Recorded evaluation configuration: {"Model":"AttrMasking"}. This record does not assert independent reproduction. ### GraphMAE ROC-AUC: 0.641. Result ID: 698f71c53a6c314849f89b71. [Reporting paper]() [Method origin paper]() [Implementation]() Recorded evaluation configuration: {"Pre-training dataset":"ZINC15","Protocol":"Fine-tuning"}. This record does not assert independent reproduction. ### EdgePred ROC-AUC: 0.641. Result ID: 69f3005547f34ce924d8f491. [Reporting paper]() [Method origin paper]() [Implementation]() Recorded evaluation configuration: {"Model":"EdgePred"}. This record does not assert independent reproduction. ### ContextPred ROC-AUC: 0.639. Result ID: 698f71c53a6c314849f89b6b. [Reporting paper]() [Method origin paper]() [Implementation]() Recorded evaluation configuration: {"Pre-training dataset":"ZINC15","Protocol":"Fine-tuning"}. This record does not assert independent reproduction. ### ContextPred ROC-AUC: 0.639. Result ID: 69f3005547f34ce924d8f493. [Reporting paper]() [Method origin paper]() [Implementation]() Recorded evaluation configuration: {"Model":"ContextPred"}. This record does not assert independent reproduction. ### GraphLoG ROC-AUC: 0.635. Result ID: 698f71c53a6c314849f89b70. [Reporting paper]() [Method origin paper]() Recorded evaluation configuration: {"Pre-training dataset":"ZINC15","Protocol":"Fine-tuning"}. This record does not assert independent reproduction. ### AutoGCL ROC-AUC: 0.6347. Result ID: 69f3005547f34ce924d8f497. [Reporting paper]() [Method origin paper]() Recorded evaluation configuration: {"Model":"AutoGCL"}. This record does not assert independent reproduction. ### No Pretrain ROC-AUC: 0.634. Result ID: 69f3005547f34ce924d8f48f. [Reporting paper]() Recorded evaluation configuration: {"Model":"No Pretrain"}. This record does not assert independent reproduction. ### No-pretrain ROC-AUC: 0.633. Result ID: 698f71c53a6c314849f89b6a. [Reporting paper]() Recorded evaluation configuration: {"Pre-training dataset":"None","Protocol":"Supervised"}. This record does not assert independent reproduction. ### AD-GCL ROC-AUC: 0.6307. Result ID: 69f3005547f34ce924d8f496. [Reporting paper]() [Method origin paper]() [Implementation]() Recorded evaluation configuration: {"Model":"AD-GCL"}. This record does not assert independent reproduction. ### JOAO ROC-AUC: 0.6294. Result ID: 69f3005547f34ce924d8f495. [Reporting paper]() [Method origin paper]() Recorded evaluation configuration: {"Model":"JOAO"}. This record does not assert independent reproduction. ### JOAO ROC-AUC: 0.629. Result ID: 698f71c53a6c314849f89b6f. [Reporting paper]() [Method origin paper]() Recorded evaluation configuration: {"Pre-training dataset":"ZINC15","Protocol":"Fine-tuning"}. This record does not assert independent reproduction. ### Infomax ROC-AUC: 0.627. Result ID: 698f71c53a6c314849f89b6d. [Reporting paper]() [Method origin paper]() [Implementation]() Recorded evaluation configuration: {"Pre-training dataset":"ZINC15","Protocol":"Fine-tuning"}. This record does not assert independent reproduction. ### Infomax ROC-AUC: 0.627. Result ID: 69f3005547f34ce924d8f490. [Reporting paper]() [Method origin paper]() [Implementation]() Recorded evaluation configuration: {"Model":"Infomax"}. This record does not assert independent reproduction. ### GraphCL ROC-AUC: 0.624. Result ID: 698f71c53a6c314849f89b6e. [Reporting paper]() [Method origin paper]() Recorded evaluation configuration: {"Pre-training dataset":"ZINC15","Protocol":"Fine-tuning"}. This record does not assert independent reproduction. ### GraphCL ROC-AUC: 0.624. Result ID: 69f3005547f34ce924d8f494. [Reporting paper]() [Method origin paper]() Recorded evaluation configuration: {"Model":"GraphCL"}. This record does not assert independent reproduction. Page 1 of 1. This is an index page, not the full collection.