# Molecular prediction on Tox21 full-shot (test) Source: [Molecular prediction on Tox21 full-shot (test)]() Collection index: [llms.txt]() Data updated: 2026-05-18T06:27:30.006Z Evaluation of molecular prediction performance on the full-shot test split of the Tox21 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) | Tox21 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 | 80.9 | Not recorded | 68fa72361e209131cea54f7c | | SUPThard | 80.76 | Not recorded | 68fa72361e209131cea54f7c | | SUPTsoft | 80.12 | Not recorded | 68fa72361e209131cea54f7c | | SUPThard | 80 | Not recorded | 68fa72361e209131cea54f7c | | GPF-plus | 79.95 | Not recorded | 68fa72361e209131cea54f7c | | GPF-plus | 79.91 | Not recorded | 68fa72361e209131cea54f7c | | GPF | 79.9 | Not recorded | 68fa72361e209131cea54f7c | | SUPTsoft | 79.73 | Not recorded | 68fa72361e209131cea54f7c | | GPF | 79.69 | Not recorded | 68fa72361e209131cea54f7c | | SUPThard | 79.5 | Not recorded | 68fa72361e209131cea54f7c | | SUPThard | 79.14 | Not recorded | 68fa72361e209131cea54f7c | | SUPTsoft | 78.98 | Not recorded | 68fa72361e209131cea54f7c | | GPF-plus | 78.83 | Not recorded | 68fa72361e209131cea54f7c | | FT | 78.67 | Not recorded | 68fa72361e209131cea54f7c | | GPF | 78.66 | Not recorded | 68fa72361e209131cea54f7c | | FT | 78.57 | Not recorded | 68fa72361e209131cea54f7c | | GPF-plus | 78.5 | Not recorded | 68fa72361e209131cea54f7c | | FT | 78.29 | Not recorded | 68fa72361e209131cea54f7c | | FT | 78.28 | Not recorded | 68fa72361e209131cea54f7c | | GPF | 78.13 | Not recorded | 68fa72361e209131cea54f7c | | SUPThard | 73.44 | Not recorded | 68fa72361e209131cea54f7c | | SUPTsoft | 73.4 | Not recorded | 68fa72361e209131cea54f7c | | FT | 73.35 | Not recorded | 68fa72361e209131cea54f7c | | GPF-plus | 73.06 | Not recorded | 68fa72361e209131cea54f7c | | GPF | 72.15 | Not recorded | 68fa72361e209131cea54f7c | ### SUPTsoft ROC-AUC: 80.9. Result ID: 6a0ab07e47f34ce924f016b5. [Reporting paper]() [Method origin paper]() Recorded evaluation configuration: {"Pre-training Strategy":"EdgePred"}. This record does not assert independent reproduction. ### SUPThard ROC-AUC: 80.76. Result ID: 6a0ab07e47f34ce924f016b4. [Reporting paper]() [Method origin paper]() Recorded evaluation configuration: {"Pre-training Strategy":"EdgePred"}. This record does not assert independent reproduction. ### SUPTsoft ROC-AUC: 80.12. Result ID: 6a0ab07e47f34ce924f016ab. [Reporting paper]() [Method origin paper]() Recorded evaluation configuration: {"Pre-training Strategy":"ContextPred"}. This record does not assert independent reproduction. ### SUPThard ROC-AUC: 80. Result ID: 6a0ab07e47f34ce924f016aa. [Reporting paper]() [Method origin paper]() Recorded evaluation configuration: {"Pre-training Strategy":"ContextPred"}. This record does not assert independent reproduction. ### GPF-plus ROC-AUC: 79.95. Result ID: 6a0ab07e47f34ce924f016a9. [Reporting paper]() [Method origin paper]() [Implementation]() Recorded evaluation configuration: {"Pre-training Strategy":"ContextPred"}. This record does not assert independent reproduction. ### GPF-plus ROC-AUC: 79.91. Result ID: 6a0ab07e47f34ce924f016b3. [Reporting paper]() [Method origin paper]() [Implementation]() Recorded evaluation configuration: {"Pre-training Strategy":"EdgePred"}. This record does not assert independent reproduction. ### GPF ROC-AUC: 79.9. Result ID: 6a0ab07e47f34ce924f016a8. [Reporting paper]() [Method origin paper]() [Implementation]() Recorded evaluation configuration: {"Pre-training Strategy":"ContextPred"}. This record does not assert independent reproduction. ### SUPTsoft ROC-AUC: 79.73. Result ID: 6a0ab07e47f34ce924f016a6. [Reporting paper]() [Method origin paper]() Recorded evaluation configuration: {"Pre-training Strategy":"AttrMasking"}. This record does not assert independent reproduction. ### GPF ROC-AUC: 79.69. Result ID: 6a0ab07e47f34ce924f016b2. [Reporting paper]() [Method origin paper]() [Implementation]() Recorded evaluation configuration: {"Pre-training Strategy":"EdgePred"}. This record does not assert independent reproduction. ### SUPThard ROC-AUC: 79.5. Result ID: 6a0ab07e47f34ce924f016a5. [Reporting paper]() [Method origin paper]() Recorded evaluation configuration: {"Pre-training Strategy":"AttrMasking"}. This record does not assert independent reproduction. ### SUPThard ROC-AUC: 79.14. Result ID: 6a0ab07e47f34ce924f016a0. [Reporting paper]() [Method origin paper]() Recorded evaluation configuration: {"Pre-training Strategy":"Infomax"}. This record does not assert independent reproduction. ### SUPTsoft ROC-AUC: 78.98. Result ID: 6a0ab07e47f34ce924f016a1. [Reporting paper]() [Method origin paper]() Recorded evaluation configuration: {"Pre-training Strategy":"Infomax"}. This record does not assert independent reproduction. ### GPF-plus ROC-AUC: 78.83. Result ID: 6a0ab07e47f34ce924f016a4. [Reporting paper]() [Method origin paper]() [Implementation]() Recorded evaluation configuration: {"Pre-training Strategy":"AttrMasking"}. This record does not assert independent reproduction. ### FT ROC-AUC: 78.67. Result ID: 6a0ab07e47f34ce924f016b1. [Reporting paper]() Recorded evaluation configuration: {"Pre-training Strategy":"EdgePred"}. This record does not assert independent reproduction. ### GPF ROC-AUC: 78.66. Result ID: 6a0ab07e47f34ce924f016a3. [Reporting paper]() [Method origin paper]() [Implementation]() Recorded evaluation configuration: {"Pre-training Strategy":"AttrMasking"}. This record does not assert independent reproduction. ### FT ROC-AUC: 78.57. Result ID: 6a0ab07e47f34ce924f0169d. [Reporting paper]() Recorded evaluation configuration: {"Pre-training Strategy":"Infomax"}. This record does not assert independent reproduction. ### GPF-plus ROC-AUC: 78.5. Result ID: 6a0ab07e47f34ce924f0169f. [Reporting paper]() [Method origin paper]() [Implementation]() Recorded evaluation configuration: {"Pre-training Strategy":"Infomax"}. This record does not assert independent reproduction. ### FT ROC-AUC: 78.29. Result ID: 6a0ab07e47f34ce924f016a7. [Reporting paper]() Recorded evaluation configuration: {"Pre-training Strategy":"ContextPred"}. This record does not assert independent reproduction. ### FT ROC-AUC: 78.28. Result ID: 6a0ab07e47f34ce924f016a2. [Reporting paper]() Recorded evaluation configuration: {"Pre-training Strategy":"AttrMasking"}. This record does not assert independent reproduction. ### GPF ROC-AUC: 78.13. Result ID: 6a0ab07e47f34ce924f0169e. [Reporting paper]() [Method origin paper]() [Implementation]() Recorded evaluation configuration: {"Pre-training Strategy":"Infomax"}. This record does not assert independent reproduction. ### SUPThard ROC-AUC: 73.44. Result ID: 6a0ab07e47f34ce924f016af. [Reporting paper]() [Method origin paper]() Recorded evaluation configuration: {"Pre-training Strategy":"GCL"}. This record does not assert independent reproduction. ### SUPTsoft ROC-AUC: 73.4. Result ID: 6a0ab07e47f34ce924f016b0. [Reporting paper]() [Method origin paper]() Recorded evaluation configuration: {"Pre-training Strategy":"GCL"}. This record does not assert independent reproduction. ### FT ROC-AUC: 73.35. Result ID: 6a0ab07e47f34ce924f016ac. [Reporting paper]() Recorded evaluation configuration: {"Pre-training Strategy":"GCL"}. This record does not assert independent reproduction. ### GPF-plus ROC-AUC: 73.06. Result ID: 6a0ab07e47f34ce924f016ae. [Reporting paper]() [Method origin paper]() [Implementation]() Recorded evaluation configuration: {"Pre-training Strategy":"GCL"}. This record does not assert independent reproduction. ### GPF ROC-AUC: 72.15. Result ID: 6a0ab07e47f34ce924f016ad. [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.