# Molecular Property Regression on MoleculeNet (scaffold) Source: [Molecular Property Regression on MoleculeNet (scaffold)]() Collection index: [llms.txt]() Data updated: 2026-04-29T07:27:36.144Z Evaluation of model performance on the standard regression tasks (ESOL, FreeSolv, Lipophilicity) using the scaffold splitting methodology for the MoleculeNet benchmark suite. 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 | Regression | | Dataset (including any stated split) | MoleculeNet (scaffold) | | Metric | Lipo | | Unit | SCALAR | | Direction | Lower is better | | Results loaded | 36 of 36 | | 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 - [Lipo](): Lower is better; unit: SCALAR. - [ESOL](): Lower is better; unit: SCALAR. - [FreeSolv](): Lower is better; unit: SCALAR. - [Avg RMSE](): Lower is better; unit: SCALAR. ## Recorded results | Method | Lipo | Result date | Report paper | | --- | --- | --- | --- | | SMI-TED289M (FT) | 0.552 | Not recorded | 68fa5f7d1e209131ce9ea46e | | Uni-Mol | 0.57 | Not recorded | 69705db5e25ad2fa9d1ed3df | | Uni-Mol-20M | 0.603 | Not recorded | 68fa72431e209131cea555c5 | | UniMol | 0.603 | Not recorded | 68fa5f7d1e209131ce9ea46e | | SMA-1.6M | 0.609 | Not recorded | 68fa72431e209131cea555c5 | | MI-MoE-PaiNN | 0.61 | Not recorded | 69705db5e25ad2fa9d1ed3df | | MI-MoE-ViSNet | 0.62 | Not recorded | 69705db5e25ad2fa9d1ed3df | | MI-MoE-SchNet | 0.63 | Not recorded | 69705db5e25ad2fa9d1ed3df | | Random Masking-1.6M | 0.631 | Not recorded | 68fa72431e209131cea555c5 | | HimGNN | 0.632 | Not recorded | 68fa5f7d1e209131ce9ea46e | | D-MPNN | 0.64 | Not recorded | 69705db5e25ad2fa9d1ed3df | | MolCLR | 0.65 | Not recorded | 69705db5e25ad2fa9d1ed3df | | SMI-TED289M (Frozen) | 0.65 | Not recorded | 68fa5f7d1e209131ce9ea46e | | SCAGE | 0.654 | Not recorded | 68fa5f7d1e209131ce9ea46e | | FG-BERT | 0.655 | Not recorded | 68fa5f7d1e209131ce9ea46e | | GEM | 0.674 | Not recorded | 68fa5f7d1e209131ce9ea46e | | Mole-BERT | 0.676 | Not recorded | 68fa5f7d1e209131ce9ea46e | | DA-MoE | 0.69 | Not recorded | 69705db5e25ad2fa9d1ed3df | | HiMol | 0.7 | Not recorded | 69705db5e25ad2fa9d1ed3df | | MI-MoE-GIN | 0.7 | Not recorded | 69705db5e25ad2fa9d1ed3df | | ResGAT | 0.71 | Not recorded | 69705db5e25ad2fa9d1ed3df | | ChemBERTa-2 | 0.744 | Not recorded | 68fa492f1e209131ce9354fd | | ChemBERTa-2 MTR-10M | 0.744 | Not recorded | 68fa72431e209131cea555c5 | | ChemBERTa-2 MTR-5M | 0.758 | Not recorded | 68fa72431e209131cea555c5 | | FARM | 0.778 | Not recorded | 68fa5f7d1e209131ce9ea46e | | MolCLR | 0.789 | Not recorded | 68fa5f7d1e209131ce9ea46e | | ChemBERTa-2 MTR-77M | 0.798 | Not recorded | 68fa72431e209131cea555c5 | | ChemBERTa | 0.8 | Not recorded | 69705db5e25ad2fa9d1ed3df | | GROVER | 0.823 | Not recorded | 68fa5f7d1e209131ce9ea46e | | N-GRAM | 0.88 | Not recorded | 68fa5f7d1e209131ce9ea46e | | No Pretrain | 0.962 | Not recorded | 68fa72431e209131cea555c5 | | ChemBERTa-2 MLM-5M | 0.986 | Not recorded | 68fa72431e209131cea555c5 | | ChemBERTa-2 MLM-77M | 0.987 | Not recorded | 68fa72431e209131cea555c5 | | ChemBERTa-2 MLM-10M | 1.009 | Not recorded | 68fa72431e209131cea555c5 | | AttentiveFP | 1.11 | Not recorded | 69705db5e25ad2fa9d1ed3df | | HiGNN | 1.68 | Not recorded | 69705db5e25ad2fa9d1ed3df | ### SMI-TED289M (FT) Lipo: 0.552. Result ID: 69f1b2d447f34ce924d7d041. [Reporting paper]() Recorded evaluation configuration: {"Evaluation Protocol":"Fine-tuned","Parameters":"289M"}. This record does not assert independent reproduction. ### Uni-Mol Lipo: 0.57. Result ID: 69992fed5698665ec4989551. [Reporting paper]() Recorded evaluation configuration: Not recorded. This record does not assert independent reproduction. ### Uni-Mol-20M Lipo: 0.603. Result ID: 699226823a6c3148490cf3cb. [Reporting paper]() Recorded evaluation configuration: {"Domain Agnostic":false}. This record does not assert independent reproduction. ### UniMol Lipo: 0.603. Result ID: 69f1b2d447f34ce924d7d03f. [Reporting paper]() Recorded evaluation configuration: {"Functional Group Info":"false"}. This record does not assert independent reproduction. ### SMA-1.6M Lipo: 0.609. Result ID: 699226823a6c3148490cf3ce. [Reporting paper]() [Method origin paper]() Recorded evaluation configuration: {"Domain Agnostic":true,"Dataset Size":"1.6M"}. This record does not assert independent reproduction. ### MI-MoE-PaiNN Lipo: 0.61. Result ID: 69992fed5698665ec4989556. [Reporting paper]() [Method origin paper]() Recorded evaluation configuration: {"Backbone":"PaiNN"}. This record does not assert independent reproduction. ### MI-MoE-ViSNet Lipo: 0.62. Result ID: 69992fed5698665ec4989555. [Reporting paper]() [Method origin paper]() Recorded evaluation configuration: {"Backbone":"ViSNet"}. This record does not assert independent reproduction. ### MI-MoE-SchNet Lipo: 0.63. Result ID: 69992fed5698665ec4989554. [Reporting paper]() [Method origin paper]() Recorded evaluation configuration: {"Backbone":"SchNet"}. This record does not assert independent reproduction. ### Random Masking-1.6M Lipo: 0.631. Result ID: 699226823a6c3148490cf3cd. [Reporting paper]() Recorded evaluation configuration: {"Domain Agnostic":true,"Dataset Size":"1.6M"}. This record does not assert independent reproduction. ### HimGNN Lipo: 0.632. Result ID: 69f1b2d447f34ce924d7d037. [Reporting paper]() Recorded evaluation configuration: {"Functional Group Info":"true"}. This record does not assert independent reproduction. ### D-MPNN Lipo: 0.64. Result ID: 69992fed5698665ec498954b. [Reporting paper]() [Method origin paper]() [Implementation]() Recorded evaluation configuration: Not recorded. This record does not assert independent reproduction. ### MolCLR Lipo: 0.65. Result ID: 69992fed5698665ec4989550. [Reporting paper]() [Method origin paper]() Recorded evaluation configuration: Not recorded. This record does not assert independent reproduction. ### SMI-TED289M (Frozen) Lipo: 0.65. Result ID: 69f1b2d447f34ce924d7d040. [Reporting paper]() Recorded evaluation configuration: {"Evaluation Protocol":"Frozen","Parameters":"289M"}. This record does not assert independent reproduction. ### SCAGE Lipo: 0.654. Result ID: 69f1b2d447f34ce924d7d03b. [Reporting paper]() Recorded evaluation configuration: {"Functional Group Info":"true"}. This record does not assert independent reproduction. ### FG-BERT Lipo: 0.655. Result ID: 69f1b2d447f34ce924d7d038. [Reporting paper]() Recorded evaluation configuration: {"Functional Group Info":"true"}. This record does not assert independent reproduction. ### GEM Lipo: 0.674. Result ID: 69f1b2d447f34ce924d7d03e. [Reporting paper]() Recorded evaluation configuration: {"Functional Group Info":"false"}. This record does not assert independent reproduction. ### Mole-BERT Lipo: 0.676. Result ID: 69f1b2d447f34ce924d7d039. [Reporting paper]() Recorded evaluation configuration: {"Functional Group Info":"true"}. This record does not assert independent reproduction. ### DA-MoE Lipo: 0.69. Result ID: 69992fed5698665ec4989552. [Reporting paper]() [Method origin paper]() Recorded evaluation configuration: Not recorded. This record does not assert independent reproduction. ### HiMol Lipo: 0.7. Result ID: 69992fed5698665ec498954f. [Reporting paper]() Recorded evaluation configuration: Not recorded. This record does not assert independent reproduction. ### MI-MoE-GIN Lipo: 0.7. Result ID: 69992fed5698665ec4989553. [Reporting paper]() [Method origin paper]() Recorded evaluation configuration: {"Backbone":"GIN"}. This record does not assert independent reproduction. ### ResGAT Lipo: 0.71. Result ID: 69992fed5698665ec498954d. [Reporting paper]() Recorded evaluation configuration: Not recorded. This record does not assert independent reproduction. ### ChemBERTa-2 Lipo: 0.744. Result ID: 698b9f147a967eddb7701846. [Reporting paper]() [Method origin paper]() Recorded evaluation configuration: {"Category":"NLPs"}. This record does not assert independent reproduction. ### ChemBERTa-2 MTR-10M Lipo: 0.744. Result ID: 699226823a6c3148490cf3c9. [Reporting paper]() [Method origin paper]() Recorded evaluation configuration: {"Pre-training Objective":"MTR","Parameters":"10M","Domain Agnostic":false}. This record does not assert independent reproduction. ### ChemBERTa-2 MTR-5M Lipo: 0.758. Result ID: 699226823a6c3148490cf3c8. [Reporting paper]() [Method origin paper]() Recorded evaluation configuration: {"Pre-training Objective":"MTR","Parameters":"5M","Domain Agnostic":false}. This record does not assert independent reproduction. ### FARM Lipo: 0.778. Result ID: 69f1b2d447f34ce924d7d042. [Reporting paper]() [Method origin paper]() Recorded evaluation configuration: Not recorded. This record does not assert independent reproduction. ### MolCLR Lipo: 0.789. Result ID: 69f1b2d447f34ce924d7d03a. [Reporting paper]() [Method origin paper]() Recorded evaluation configuration: {"Functional Group Info":"true"}. This record does not assert independent reproduction. ### ChemBERTa-2 MTR-77M Lipo: 0.798. Result ID: 699226823a6c3148490cf3ca. [Reporting paper]() [Method origin paper]() Recorded evaluation configuration: {"Pre-training Objective":"MTR","Parameters":"77M","Domain Agnostic":false}. This record does not assert independent reproduction. ### ChemBERTa Lipo: 0.8. Result ID: 69992fed5698665ec498954e. [Reporting paper]() [Method origin paper]() Recorded evaluation configuration: Not recorded. This record does not assert independent reproduction. ### GROVER Lipo: 0.823. Result ID: 69f1b2d447f34ce924d7d03d. [Reporting paper]() [Method origin paper]() Recorded evaluation configuration: {"Functional Group Info":"false"}. This record does not assert independent reproduction. ### N-GRAM Lipo: 0.88. Result ID: 69f1b2d447f34ce924d7d03c. [Reporting paper]() Recorded evaluation configuration: {"Functional Group Info":"false"}. This record does not assert independent reproduction. ### No Pretrain Lipo: 0.962. Result ID: 699226823a6c3148490cf3cc. [Reporting paper]() Recorded evaluation configuration: Not recorded. This record does not assert independent reproduction. ### ChemBERTa-2 MLM-5M Lipo: 0.986. Result ID: 699226823a6c3148490cf3c5. [Reporting paper]() [Method origin paper]() Recorded evaluation configuration: {"Pre-training Objective":"MLM","Parameters":"5M"}. This record does not assert independent reproduction. ### ChemBERTa-2 MLM-77M Lipo: 0.987. Result ID: 699226823a6c3148490cf3c7. [Reporting paper]() [Method origin paper]() Recorded evaluation configuration: {"Pre-training Objective":"MLM","Parameters":"77M"}. This record does not assert independent reproduction. ### ChemBERTa-2 MLM-10M Lipo: 1.009. Result ID: 699226823a6c3148490cf3c6. [Reporting paper]() [Method origin paper]() Recorded evaluation configuration: {"Pre-training Objective":"MLM","Parameters":"10M"}. This record does not assert independent reproduction. ### AttentiveFP Lipo: 1.11. Result ID: 69992fed5698665ec498954a. [Reporting paper]() Recorded evaluation configuration: Not recorded. This record does not assert independent reproduction. ### HiGNN Lipo: 1.68. Result ID: 69992fed5698665ec498954c. [Reporting paper]() [Method origin paper]() Recorded evaluation configuration: Not recorded. This record does not assert independent reproduction. Page 1 of 1. This is an index page, not the full collection.