OpenCodePapers
molecular-property-prediction-on-clintox-1
Atomistic Description
Molecular Property Prediction
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Paper
Code
ROC-AUC
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Molecules (M)
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ModelName
ReleaseDate
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Integrating convolutional layers and biformer network with forward-forward and backpropagation training
✓ Link
99.2
Deep-CBN
2025-02-28
A Bayesian Flow Network Framework for Chemistry Tasks
✓ Link
99.18
ChemBFN
2024-07-28
MolXPT: Wrapping Molecules with Text for Generative Pre-training
✓ Link
95.3±0.2
MolXPT
2023-05-18
Synergistic Fusion of Graph and Transformer Features for Enhanced Molecular Property Prediction
94.7±0.2
SYN-FUSION
2023-08-25
Uni-Mol: A Universal 3D Molecular Representation Learning Framework
✓ Link
91.9
19
Uni-Mol
2022-09-08
Bidirectional Generation of Structure and Properties Through a Single Molecular Foundation Model
✓ Link
91.0
SPMM
2022-11-19
Analyzing Learned Molecular Representations for Property Prediction
✓ Link
90.6
D-MPNN
2019-04-02
ChemRL-GEM: Geometry Enhanced Molecular Representation Learning for Property Prediction
90.1
20
ChemRL-GEM
2021-06-11
N-Gram Graph: Simple Unsupervised Representation for Graphs, with Applications to Molecules
✓ Link
87.5
N-GramXGB
2018-06-24
Galactica: A Large Language Model for Science
✓ Link
82.6
2
GAL 120B
2022-11-16
Galactica: A Large Language Model for Science
✓ Link
82.2
2
GAL 30B
2022-11-16
Self-Supervised Graph Transformer on Large-Scale Molecular Data
✓ Link
81.2
11
GROVER (base)
2020-06-18
Pre-training Graph Neural Networks on Molecules by Using Subgraph-Conditioned Graph Information Bottleneck
✓ Link
78.58±2.01
S-CGIB
2025-02-20
Galactica: A Large Language Model for Science
✓ Link
78.4
2
GAL 6.7B
2022-11-16
N-Gram Graph: Simple Unsupervised Representation for Graphs, with Applications to Molecules
✓ Link
77.5
N-GramRF
2018-06-24
Self-Supervised Graph Transformer on Large-Scale Molecular Data
✓ Link
76.2
11
GROVER (large)
2020-06-18
Strategies for Pre-training Graph Neural Networks
✓ Link
72.6
PretrainGNN
2019-05-29
Galactica: A Large Language Model for Science
✓ Link
58.9
2
GAL 1.3B
2022-11-16
ChemBERTa-2: Towards Chemical Foundation Models
✓ Link
56.3
77
ChemBERTa-2 (MTR-77M)
2022-09-05
Galactica: A Large Language Model for Science
✓ Link
51.8
2
GAL 125M
2022-11-16