OpenCodePapers

drug-discovery-on-tox21

Drug Discovery
Dataset Link
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PaperCodeAUCModelNameReleaseDate
Structure to Property: Chemical Element Embeddings and a Deep Learning Approach for Accurate Prediction of Chemical Properties✓ Link0.961elEmBERT-V12023-09-17
Perforated Backpropagation: A Neuroscience Inspired Extension to Artificial Neural Networks✓ Link0.885TrimNet + Perforated Backpropagation2025-01-29
All SMILES Variational Autoencoder0.871SSVAE with multiple SMILES2019-05-30
ToxicBlend: Virtual Screening of Toxic Compounds with Ensemble Predictors0.862Ensemble predictor2018-06-12
TrimNet: learning molecular representation from triplet messages for biomedicine✓ Link0.860TrimNet2020-11-04
Learning Graph-Level Representation for Drug Discovery✓ Link0.854GraphConv + dummy super node2017-09-12
Convolutional Networks on Graphs for Learning Molecular Fingerprints✓ Link0.846GraphConv2015-09-30
Self-Normalizing Neural Networks✓ Link0.845SNN (SELU Network)2017-06-08
Strategies for Pre-training Graph Neural Networks✓ Link0.781ContextPred2019-05-29
GIT-Mol: A Multi-modal Large Language Model for Molecular Science with Graph, Image, and Text✓ Link0.759GIT-Mol(G+S)2023-08-14
Relational Pooling for Graph Representations✓ Link0.748RNN-DFS2019-03-06
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