Drug Discovery on Tox21

Metric: AUC (higher is better)

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#	Model↕	AUC▼	Extra Data	Paper	Date↕	Code
1	elEmBERT-V1	0.961	No	Structure to Property: Chemical Element Embeddin...	2023-09-17	Code
2	TrimNet + Perforated Backpropagation	0.885	No	Perforated Backpropagation: A Neuroscience Inspi...	2025-01-29	Code
3	SSVAE with multiple SMILES	0.871	No	All SMILES Variational Autoencoder	2019-05-30	-
4	Ensemble predictor	0.862	No	ToxicBlend: Virtual Screening of Toxic Compounds...	2018-06-12	-
5	TrimNet	0.86	No	-	-	Code
6	GraphConv + dummy super node	0.854	No	Learning Graph-Level Representation for Drug Dis...	2017-09-12	Code
7	GraphConv	0.846	No	Convolutional Networks on Graphs for Learning Mo...	2015-09-30	Code
8	SNN (SELU Network)	0.845	No	Self-Normalizing Neural Networks	2017-06-08	Code
9	ContextPred	0.781	No	Strategies for Pre-training Graph Neural Networks	2019-05-29	Code
10	GIT-Mol(G+S)	0.759	No	GIT-Mol: A Multi-modal Large Language Model for ...	2023-08-14	Code
11	RNN-DFS	0.748	No	Relational Pooling for Graph Representations	2019-03-06	Code

#1elEmBERT-V1SOTA
0.961
AUC· 2023-09-17
Structure to Property: Chemical Element Embeddings and a Deep Learning Approach for Accurate Prediction of Chemical Properties Code
#2TrimNet + Perforated Backpropagation
0.885
AUC· 2025-01-29
Perforated Backpropagation: A Neuroscience Inspired Extension to Artificial Neural Networks Code
#3SSVAE with multiple SMILESSOTA
0.871
AUC· 2019-05-30
All SMILES Variational Autoencoder
#4Ensemble predictorSOTA
0.862
AUC· 2018-06-12
ToxicBlend: Virtual Screening of Toxic Compounds with Ensemble Predictors
#5TrimNet
0.86
AUC
No paperCode
#6GraphConv + dummy super nodeSOTA
0.854
AUC· 2017-09-12
Learning Graph-Level Representation for Drug Discovery Code
#7GraphConvSOTA
0.846
AUC· 2015-09-30
Convolutional Networks on Graphs for Learning Molecular Fingerprints Code
#8SNN (SELU Network)
0.845
AUC· 2017-06-08
Self-Normalizing Neural Networks Code
#9ContextPred
0.781
AUC· 2019-05-29
Strategies for Pre-training Graph Neural Networks Code
#10GIT-Mol(G+S)
0.759
AUC· 2023-08-14
GIT-Mol: A Multi-modal Large Language Model for Molecular Science with Graph, Image, and Text Code
#11RNN-DFS
0.748
AUC· 2019-03-06
Relational Pooling for Graph Representations Code