OpenCodePapers
molecular-property-prediction-on-tox21-1
Atomistic Description
Molecular Property Prediction
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Code
ROC-AUC
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ModelName
ReleaseDate
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Integrating convolutional layers and biformer network with forward-forward and backpropagation training
✓ Link
92.4
Deep-CBN
2025-02-28
BioAct-Het: A Heterogeneous Siamese Neural Network for Bioactivity Prediction Using Novel Bioactivity Representatio
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89.80
BioAct-Het
2023-10-15
Low Data Drug Discovery with One-shot Learning
83.00
IterRefLSTM
2016-11-10
Pre-training Graph Neural Networks on Molecules by Using Subgraph-Conditioned Graph Information Bottleneck
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80.94±0.17
S-CGIB
2025-02-20
Uni-Mol: A Universal 3D Molecular Representation Learning Framework
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79.6
Uni-Mol
2022-09-08
Galactica: A Large Language Model for Science
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79.6
Uni-Mol
2022-11-16
ChemRL-GEM: Geometry Enhanced Molecular Representation Learning for Property Prediction
78.1
ChemRL-GEM
2021-06-11
Strategies for Pre-training Graph Neural Networks
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78.1
PretrainGNN
2019-05-29
AutoGluon-Tabular: Robust and Accurate AutoML for Structured Data
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77.84
Autogluon
2020-03-13
MolXPT: Wrapping Molecules with Text for Generative Pre-training
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77.1
MolXPT
2023-05-18
Analyzing Learned Molecular Representations for Property Prediction
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75.9
D-MPNN
2019-04-02
N-Gram Graph: Simple Unsupervised Representation for Graphs, with Applications to Molecules
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75.8
N-GramXGB
2018-06-24
N-Gram Graph: Simple Unsupervised Representation for Graphs, with Applications to Molecules
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74.3
N-GramRF
2018-06-24
Self-Supervised Graph Transformer on Large-Scale Molecular Data
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74.3
GROVER (base)
2020-06-18
Self-Supervised Graph Transformer on Large-Scale Molecular Data
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73.5
GROVER (large)
2020-06-18
Galactica: A Large Language Model for Science
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68.9
GAL 120B
2022-11-16
Galactica: A Large Language Model for Science
✓ Link
68.5
GAL 30B
2022-11-16
Galactica: A Large Language Model for Science
✓ Link
63.9
GAL 6.7B
2022-11-16
Galactica: A Large Language Model for Science
✓ Link
60.6
GAL 1.3B
2022-11-16
Galactica: A Large Language Model for Science
✓ Link
54.3
GAL 125M
2022-11-16