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Molecular Property Prediction

Molecular property prediction is the task of predicting the properties of a molecule from its structure.

Papers

Recently Added Most Hyped Most Active Needs Verification Most Verified

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Title	Date	Tasks	Status	Hype
Galactica: A Large Language Model for Science	Nov 16, 2022	AnachronismsBias Detection	CodeCode Available	4

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All datasets BBBP SIDER Tox21 BACE HIV dataset clintox MoleculeNet MUV HIV ESOL FreeSolv Lipophilicity

Benchmark Results

#	Model	Metric	Claimed	Verified	Status
1	MTL-BERT	ROC-AUC	93	—	Unverified
2	STL-BERT	ROC-AUC	89.6	—	Unverified
3	Cano-BERT	ROC-AUC	89.2	—	Unverified
4	Deep-CBN	ROC-AUC	75.8	—	Unverified
5	Uni-Mol	ROC-AUC	72.9	—	Unverified
6	GAL 120B	ROC-AUC	66.1	—	Unverified
7	GAL 1.3B	ROC-AUC	60.4	—	Unverified
8	GAL 30B	ROC-AUC	59.6	—	Unverified
9	GAL 6.7B	ROC-AUC	53.5	—	Unverified
10	GAL 125M	ROC-AUC	39.3	—	Unverified

#	Model	Metric	Claimed	Verified	Status
1	BioAct-Het	ROC-AUC	91.11	—	Unverified
2	Deep-CBN	ROC-AUC	78.2	—	Unverified
3	Uni-Mol	ROC-AUC	65.9	—	Unverified
4	GAL 120B	ROC-AUC	63.2	—	Unverified
5	GAL 30B	ROC-AUC	61.3	—	Unverified
6	GAL 6.7B	ROC-AUC	55.9	—	Unverified
7	GAL 125M	ROC-AUC	55.9	—	Unverified
8	GAL 1.3B	ROC-AUC	54	—	Unverified

#	Model	Metric	Claimed	Verified	Status
1	Deep-CBN	ROC-AUC	92.4	—	Unverified
2	BioAct-Het	ROC-AUC	89.8	—	Unverified
3	Uni-Mol	ROC-AUC	79.6	—	Unverified
4	GAL 120B	ROC-AUC	68.9	—	Unverified
5	GAL 30B	ROC-AUC	68.5	—	Unverified
6	GAL 6.7B	ROC-AUC	63.9	—	Unverified
7	GAL 1.3B	ROC-AUC	60.6	—	Unverified
8	GAL 125M	ROC-AUC	54.3	—	Unverified

#	Model	Metric	Claimed	Verified	Status
1	Uni-Mol	ROC-AUC	85.7	—	Unverified
2	Deep-CBN	ROC-AUC	83.6	—	Unverified
3	GAL 30B	ROC-AUC	72.7	—	Unverified
4	GAL 120B	ROC-AUC	61.7	—	Unverified
5	GAL 6.7B	ROC-AUC	58.4	—	Unverified
6	GAL 1.3B	ROC-AUC	57.6	—	Unverified
7	GAL 125M	ROC-AUC	56.1	—	Unverified

#	Model	Metric	Claimed	Verified	Status
1	Uni-Mol	AUC	0.81	—	Unverified
2	ChemBERTa-2 Fine-tuned	AUC	0.79	—	Unverified
3	GAL 30B	AUC	0.76	—	Unverified
4	GAL 120B	AUC	0.75	—	Unverified
5	GAL 1.3B	AUC	0.72	—	Unverified
6	GAL 6.7B	AUC	0.72	—	Unverified
7	GAL 125M	AUC	0.7	—	Unverified

#	Model	Metric	Claimed	Verified	Status
1	Deep-CBN	ROC-AUC	99.2	—	Unverified
2	Uni-Mol	ROC-AUC	91.9	—	Unverified
3	GAL 120B	ROC-AUC	82.6	—	Unverified
4	GAL 30B	ROC-AUC	82.2	—	Unverified
5	GAL 6.7B	ROC-AUC	78.4	—	Unverified
6	GAL 1.3B	ROC-AUC	58.9	—	Unverified
7	GAL 125M	ROC-AUC	51.8	—	Unverified

#	Model	Metric	Claimed	Verified	Status
1	Uni-Mol	AUC	0.77	—	Unverified
2	GAL 30B	AUC	0.69	—	Unverified
3	GAL 6.7B	AUC	0.64	—	Unverified
4	GAL 1.3B	AUC	0.62	—	Unverified
5	GAL 125M	AUC	0.58	—	Unverified

#	Model	Metric	Claimed	Verified	Status
1	Deep-CBN	ROC-AUC	99.8	—	Unverified
2	Uni-Mol	ROC-AUC	82.1	—	Unverified
3	BioAct-Het	ROC-AUC	69.47	—	Unverified

#	Model	Metric	Claimed	Verified	Status
1	Deep-CBN	ROC-AUC	97.3	—	Unverified
2	Uni-Mol	ROC-AUC	80.8	—	Unverified

#	Model	Metric	Claimed	Verified	Status
1	Uni-Mol	RMSE	0.79	—	Unverified

#	Model	Metric	Claimed	Verified	Status
1	Uni-Mol	RMSE	1.62	—	Unverified

#	Model	Metric	Claimed	Verified	Status
1	Uni-Mol	RMSE	0.6	—	Unverified

#	Model	Metric	Claimed	Verified	Status
1	Uni-Mol	ROC-AUC	88.5	—	Unverified

#	Model	Metric	Claimed	Verified	Status
1	Uni-Mol	MAE	41.8	—	Unverified

#	Model	Metric	Claimed	Verified	Status
1	Uni-Mol	MAE	0.02	—	Unverified

#	Model	Metric	Claimed	Verified	Status
1	Uni-Mol	MAE	0	—	Unverified

#	Model	Metric	Claimed	Verified	Status
1	Uni-Mol	ROC-AUC	69.6	—	Unverified