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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 51–75 of 691 papers

TitleStatusHype
3D-MolT5: Leveraging Discrete Structural Information for Molecule-Text ModelingCode1
Foundation Molecular Grammar: Multi-Modal Foundation Models Induce Interpretable Molecular Graph LanguagesCode1
FragNet: A Graph Neural Network for Molecular Property Prediction with Four Levels of InterpretabilityCode1
Any-Property-Conditional Molecule Generation with Self-Criticism using Spanning TreesCode1
Deep learning-based denoising for fast time-resolved flame emission spectroscopy in high-pressure combustion environmentCode1
GeomGCL: Geometric Graph Contrastive Learning for Molecular Property PredictionCode1
Explaining Deep Graph Networks with Molecular CounterfactualsCode1
Can Large Language Models Understand Molecules?Code1
GStarX: Explaining Graph Neural Networks with Structure-Aware Cooperative GamesCode1
Comparison of Atom Representations in Graph Neural Networks for Molecular Property PredictionCode1
Artificial Intelligence in Drug Discovery: Applications and TechniquesCode1
ADMET property prediction through combinations of molecular fingerprintsCode1
3D Infomax improves GNNs for Molecular Property PredictionCode1
Copolymer Informatics with Multi-Task Deep Neural NetworksCode1
Fast Quantum Property Prediction via Deeper 2D and 3D Graph NetworksCode1
From Molecules to Materials: Pre-training Large Generalizable Models for Atomic Property PredictionCode1
ChemLLM: A Chemical Large Language ModelCode1
A community-powered search of machine learning strategy space to find NMR property prediction modelsCode1
ChiENN: Embracing Molecular Chirality with Graph Neural NetworksCode1
Can Large Language Models Empower Molecular Property Prediction?Code1
A graph representation of molecular ensembles for polymer property predictionCode1
ChemBERTa: Large-Scale Self-Supervised Pretraining for Molecular Property PredictionCode1
Bayesian Graph Neural Networks for Molecular Property PredictionCode1
CACTUS: Chemistry Agent Connecting Tool-Usage to ScienceCode1
Chemical-Reaction-Aware Molecule Representation LearningCode1
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