OpenCodePapers

molecular-property-prediction-on-bace-1

Atomistic DescriptionMolecular Property Prediction
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PaperCodeROC-AUCRMSEModelNameReleaseDate
MolXPT: Wrapping Molecules with Text for Generative Pre-training✓ Link88.4MolXPT2023-05-18
Pre-training Graph Neural Networks on Molecules by Using Subgraph-Conditioned Graph Information Bottleneck✓ Link86.46±0.81S-CGIB2025-02-20
Uni-Mol: A Universal 3D Molecular Representation Learning Framework✓ Link85.7Uni-Mol2022-09-08
ChemRL-GEM: Geometry Enhanced Molecular Representation Learning for Property Prediction85.6ChemRL-GEM2021-06-11
Strategies for Pre-training Graph Neural Networks✓ Link84.5PretrainGNN2019-05-29
Self-Guided Masked Autoencoders for Domain-Agnostic Self-Supervised Learning✓ Link84.3SMA2024-02-22
Integrating convolutional layers and biformer network with forward-forward and backpropagation training✓ Link83.6Deep-CBN2025-02-28
Bidirectional Generation of Structure and Properties Through a Single Molecular Foundation Model✓ Link83.01.108SPMM2022-11-19
Self-Supervised Graph Transformer on Large-Scale Molecular Data✓ Link82.6GROVER (base)2020-06-18
Self-Supervised Graph Transformer on Large-Scale Molecular Data✓ Link81.0GROVER (large)2020-06-18
Analyzing Learned Molecular Representations for Property Prediction✓ Link80.9D-MPNN2019-04-02
ChemBERTa-2: Towards Chemical Foundation Models✓ Link79.91.363ChemBERTa-2 (MTR-77M)2022-09-05
N-Gram Graph: Simple Unsupervised Representation for Graphs, with Applications to Molecules✓ Link79.1N-GramXGB2018-06-24
N-Gram Graph: Simple Unsupervised Representation for Graphs, with Applications to Molecules✓ Link77.9N-GramRF2018-06-24
A Bayesian Flow Network Framework for Chemistry Tasks✓ Link73.56ChemBFN2024-07-28
Galactica: A Large Language Model for Science✓ Link72.7GAL 30B2022-11-16
Galactica: A Large Language Model for Science✓ Link61.7GAL 120B2022-11-16
Galactica: A Large Language Model for Science✓ Link58.4GAL 6.7B2022-11-16
Galactica: A Large Language Model for Science✓ Link57.6GAL 1.3B2022-11-16
Galactica: A Large Language Model for Science✓ Link56.1GAL 125M2022-11-16
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