# Molecular prediction on ToxCast full-shot (test) Source: [Molecular prediction on ToxCast full-shot (test)]() Collection index: [llms.txt]() Data updated: 2026-05-18T06:27:30.044Z Evaluation of molecular prediction performance on the full-shot test split of the ToxCast dataset, 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 prediction | | Dataset (including any stated split) | ToxCast full-shot (test) | | Metric | ROC-AUC | | Unit | PERCENT | | Direction | Higher is better | | Results loaded | 25 of 25 | | 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: PERCENT. ## Recorded results | Method | ROC-AUC | Result date | Report paper | | --- | --- | --- | --- | | SUPTsoft | 68.5 | Not recorded | 68fa72361e209131cea54f7c | | SUPThard | 68.4 | Not recorded | 68fa72361e209131cea54f7c | | GPF-plus | 67.72 | Not recorded | 68fa72361e209131cea54f7c | | GPF | 67.68 | Not recorded | 68fa72361e209131cea54f7c | | SUPTsoft | 67.02 | Not recorded | 68fa72361e209131cea54f7c | | SUPThard | 66.79 | Not recorded | 68fa72361e209131cea54f7c | | SUPTsoft | 66.65 | Not recorded | 68fa72361e209131cea54f7c | | SUPTsoft | 66.53 | Not recorded | 68fa72361e209131cea54f7c | | GPF-plus | 66.53 | Not recorded | 68fa72361e209131cea54f7c | | SUPThard | 66.48 | Not recorded | 68fa72361e209131cea54f7c | | SUPThard | 66.44 | Not recorded | 68fa72361e209131cea54f7c | | FT | 66.39 | Not recorded | 68fa72361e209131cea54f7c | | FT | 66.29 | Not recorded | 68fa72361e209131cea54f7c | | GPF | 66.09 | Not recorded | 68fa72361e209131cea54f7c | | GPF | 65.96 | Not recorded | 68fa72361e209131cea54f7c | | GPF-plus | 65.83 | Not recorded | 68fa72361e209131cea54f7c | | GPF | 65.7 | Not recorded | 68fa72361e209131cea54f7c | | GPF-plus | 65.66 | Not recorded | 68fa72361e209131cea54f7c | | FT | 65.34 | Not recorded | 68fa72361e209131cea54f7c | | FT | 65.16 | Not recorded | 68fa72361e209131cea54f7c | | SUPTsoft | 63.42 | Not recorded | 68fa72361e209131cea54f7c | | SUPThard | 63.35 | Not recorded | 68fa72361e209131cea54f7c | | FT | 62.54 | Not recorded | 68fa72361e209131cea54f7c | | GPF-plus | 61.47 | Not recorded | 68fa72361e209131cea54f7c | | GPF | 60.73 | Not recorded | 68fa72361e209131cea54f7c | ### SUPTsoft ROC-AUC: 68.5. Result ID: 6a0ab07e47f34ce924f016c4. [Reporting paper]() [Method origin paper]() Recorded evaluation configuration: {"Pre-training Strategy":"ContextPred"}. This record does not assert independent reproduction. ### SUPThard ROC-AUC: 68.4. Result ID: 6a0ab07e47f34ce924f016c3. [Reporting paper]() [Method origin paper]() Recorded evaluation configuration: {"Pre-training Strategy":"ContextPred"}. This record does not assert independent reproduction. ### GPF-plus ROC-AUC: 67.72. Result ID: 6a0ab07e47f34ce924f016c2. [Reporting paper]() [Method origin paper]() [Implementation]() Recorded evaluation configuration: {"Pre-training Strategy":"ContextPred"}. This record does not assert independent reproduction. ### GPF ROC-AUC: 67.68. Result ID: 6a0ab07e47f34ce924f016c1. [Reporting paper]() [Method origin paper]() [Implementation]() Recorded evaluation configuration: {"Pre-training Strategy":"ContextPred"}. This record does not assert independent reproduction. ### SUPTsoft ROC-AUC: 67.02. Result ID: 6a0ab07e47f34ce924f016bf. [Reporting paper]() [Method origin paper]() Recorded evaluation configuration: {"Pre-training Strategy":"AttrMasking"}. This record does not assert independent reproduction. ### SUPThard ROC-AUC: 66.79. Result ID: 6a0ab07e47f34ce924f016be. [Reporting paper]() [Method origin paper]() Recorded evaluation configuration: {"Pre-training Strategy":"AttrMasking"}. This record does not assert independent reproduction. ### SUPTsoft ROC-AUC: 66.65. Result ID: 6a0ab07e47f34ce924f016ce. [Reporting paper]() [Method origin paper]() Recorded evaluation configuration: {"Pre-training Strategy":"EdgePred"}. This record does not assert independent reproduction. ### SUPTsoft ROC-AUC: 66.53. Result ID: 6a0ab07e47f34ce924f016ba. [Reporting paper]() [Method origin paper]() Recorded evaluation configuration: {"Pre-training Strategy":"Infomax"}. This record does not assert independent reproduction. ### GPF-plus ROC-AUC: 66.53. Result ID: 6a0ab07e47f34ce924f016bd. [Reporting paper]() [Method origin paper]() [Implementation]() Recorded evaluation configuration: {"Pre-training Strategy":"AttrMasking"}. This record does not assert independent reproduction. ### SUPThard ROC-AUC: 66.48. Result ID: 6a0ab07e47f34ce924f016b9. [Reporting paper]() [Method origin paper]() Recorded evaluation configuration: {"Pre-training Strategy":"Infomax"}. This record does not assert independent reproduction. ### SUPThard ROC-AUC: 66.44. Result ID: 6a0ab07e47f34ce924f016cd. [Reporting paper]() [Method origin paper]() Recorded evaluation configuration: {"Pre-training Strategy":"EdgePred"}. This record does not assert independent reproduction. ### FT ROC-AUC: 66.39. Result ID: 6a0ab07e47f34ce924f016c0. [Reporting paper]() Recorded evaluation configuration: {"Pre-training Strategy":"ContextPred"}. This record does not assert independent reproduction. ### FT ROC-AUC: 66.29. Result ID: 6a0ab07e47f34ce924f016ca. [Reporting paper]() Recorded evaluation configuration: {"Pre-training Strategy":"EdgePred"}. This record does not assert independent reproduction. ### GPF ROC-AUC: 66.09. Result ID: 6a0ab07e47f34ce924f016bc. [Reporting paper]() [Method origin paper]() [Implementation]() Recorded evaluation configuration: {"Pre-training Strategy":"AttrMasking"}. This record does not assert independent reproduction. ### GPF ROC-AUC: 65.96. Result ID: 6a0ab07e47f34ce924f016b7. [Reporting paper]() [Method origin paper]() [Implementation]() Recorded evaluation configuration: {"Pre-training Strategy":"Infomax"}. This record does not assert independent reproduction. ### GPF-plus ROC-AUC: 65.83. Result ID: 6a0ab07e47f34ce924f016b8. [Reporting paper]() [Method origin paper]() [Implementation]() Recorded evaluation configuration: {"Pre-training Strategy":"Infomax"}. This record does not assert independent reproduction. ### GPF ROC-AUC: 65.7. Result ID: 6a0ab07e47f34ce924f016cb. [Reporting paper]() [Method origin paper]() [Implementation]() Recorded evaluation configuration: {"Pre-training Strategy":"EdgePred"}. This record does not assert independent reproduction. ### GPF-plus ROC-AUC: 65.66. Result ID: 6a0ab07e47f34ce924f016cc. [Reporting paper]() [Method origin paper]() [Implementation]() Recorded evaluation configuration: {"Pre-training Strategy":"EdgePred"}. This record does not assert independent reproduction. ### FT ROC-AUC: 65.34. Result ID: 6a0ab07e47f34ce924f016bb. [Reporting paper]() Recorded evaluation configuration: {"Pre-training Strategy":"AttrMasking"}. This record does not assert independent reproduction. ### FT ROC-AUC: 65.16. Result ID: 6a0ab07e47f34ce924f016b6. [Reporting paper]() Recorded evaluation configuration: {"Pre-training Strategy":"Infomax"}. This record does not assert independent reproduction. ### SUPTsoft ROC-AUC: 63.42. Result ID: 6a0ab07e47f34ce924f016c9. [Reporting paper]() [Method origin paper]() Recorded evaluation configuration: {"Pre-training Strategy":"GCL"}. This record does not assert independent reproduction. ### SUPThard ROC-AUC: 63.35. Result ID: 6a0ab07e47f34ce924f016c8. [Reporting paper]() [Method origin paper]() Recorded evaluation configuration: {"Pre-training Strategy":"GCL"}. This record does not assert independent reproduction. ### FT ROC-AUC: 62.54. Result ID: 6a0ab07e47f34ce924f016c5. [Reporting paper]() Recorded evaluation configuration: {"Pre-training Strategy":"GCL"}. This record does not assert independent reproduction. ### GPF-plus ROC-AUC: 61.47. Result ID: 6a0ab07e47f34ce924f016c7. [Reporting paper]() [Method origin paper]() [Implementation]() Recorded evaluation configuration: {"Pre-training Strategy":"GCL"}. This record does not assert independent reproduction. ### GPF ROC-AUC: 60.73. Result ID: 6a0ab07e47f34ce924f016c6. [Reporting paper]() [Method origin paper]() [Implementation]() Recorded evaluation configuration: {"Pre-training Strategy":"GCL"}. This record does not assert independent reproduction. Page 1 of 1. This is an index page, not the full collection.