OpenCodePapers

molecular-property-prediction-on-sider-1

Atomistic DescriptionMolecular Property Prediction
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PaperCodeROC-AUCModelNameReleaseDate
BioAct-Het: A Heterogeneous Siamese Neural Network for Bioactivity Prediction Using Novel Bioactivity Representatio✓ Link91.11BioAct-Het2023-10-15
Integrating convolutional layers and biformer network with forward-forward and backpropagation training✓ Link78.2Deep-CBN2025-02-28
MolXPT: Wrapping Molecules with Text for Generative Pre-training✓ Link71.7MolXPT2023-05-18
Low Data Drug Discovery with One-shot Learning70.40IterRefLSTM2016-11-10
ChemRL-GEM: Geometry Enhanced Molecular Representation Learning for Property Prediction67.2ChemRL-GEM2021-06-11
N-Gram Graph: Simple Unsupervised Representation for Graphs, with Applications to Molecules✓ Link66.8N-GramRF2018-06-24
Uni-Mol: A Universal 3D Molecular Representation Learning Framework✓ Link65.9Uni-Mol2022-09-08
N-Gram Graph: Simple Unsupervised Representation for Graphs, with Applications to Molecules✓ Link65.5N-GramXGB2018-06-24
Self-Supervised Graph Transformer on Large-Scale Molecular Data✓ Link65.4GROVER (large)2020-06-18
Self-Supervised Graph Transformer on Large-Scale Molecular Data✓ Link64.8GROVER (base)2020-06-18
Bidirectional Generation of Structure and Properties Through a Single Molecular Foundation Model✓ Link64.7SPMM2022-11-19
Pre-training Graph Neural Networks on Molecules by Using Subgraph-Conditioned Graph Information Bottleneck✓ Link64.03±1.04S-CGIB2025-02-20
Galactica: A Large Language Model for Science✓ Link63.2GAL 120B2022-11-16
Strategies for Pre-training Graph Neural Networks✓ Link62.7PretrainGNN2019-05-29
Galactica: A Large Language Model for Science✓ Link61.3GAL 30B2022-11-16
Analyzing Learned Molecular Representations for Property Prediction✓ Link57.0D-MPNN2019-04-02
Galactica: A Large Language Model for Science✓ Link55.9GAL 125M2022-11-16
Galactica: A Large Language Model for Science✓ Link55.9GAL 6.7B2022-11-16
Galactica: A Large Language Model for Science✓ Link54.0GAL 1.3B2022-11-16
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