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Property Prediction

Property prediction involves forecasting or estimating a molecule's inherent physical and chemical properties based on information derived from its structural characteristics. It facilitates high-throughput evaluation of an extensive array of molecular properties, enabling the virtual screening of compounds. Additionally, it provides the means to predict the unknown attributes of new molecules, thereby bolstering research efficiency and reducing development times.

Papers

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Showing 176–200 of 691 papers

TitleStatusHype
Fast Quantum Property Prediction via Deeper 2D and 3D Graph NetworksCode1
Simple GNN Regularisation for 3D Molecular Property Prediction & BeyondCode1
Artificial Intelligence in Drug Discovery: Applications and TechniquesCode1
SpreadGNN: Serverless Multi-task Federated Learning for Graph Neural NetworksCode1
Materials Representation and Transfer Learning for Multi-Property PredictionCode1
Meta-Learning with Fewer Tasks through Task InterpolationCode1
MEG: Generating Molecular Counterfactual Explanations for Deep Graph NetworksCode1
Copolymer Informatics with Multi-Task Deep Neural NetworksCode1
Assigning Confidence to Molecular Property PredictionCode1
Molecular Contrastive Learning of Representations via Graph Neural NetworksCode1
Few-Shot Graph Learning for Molecular Property PredictionCode1
Molecular machine learning with conformer ensemblesCode1
Advanced Graph and Sequence Neural Networks for Molecular Property Prediction and Drug DiscoveryCode1
Bayesian Graph Neural Networks for Molecular Property PredictionCode1
Comparison of Atom Representations in Graph Neural Networks for Molecular Property PredictionCode1
Explaining Deep Graph Networks with Molecular CounterfactualsCode1
TrimNet: learning molecular representation from triplet messages for biomedicineCode1
Learning Invariances in Neural NetworksCode1
ChemBERTa: Large-Scale Self-Supervised Pretraining for Molecular Property PredictionCode1
Relevance of Rotationally Equivariant Convolutions for Predicting Molecular PropertiesCode1
A community-powered search of machine learning strategy space to find NMR property prediction modelsCode1
ASGN: An Active Semi-supervised Graph Neural Network for Molecular Property PredictionCode1
Object-Centric Learning with Slot AttentionCode1
Self-Supervised Graph Transformer on Large-Scale Molecular DataCode1
Wasserstein Embedding for Graph LearningCode1
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