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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 126–150 of 691 papers

TitleStatusHype
Multi-view biomedical foundation models for molecule-target and property predictionCode1
FunQG: Molecular Representation Learning Via Quotient GraphsCode1
A Gaze into the Internal Logic of Graph Neural Networks, with LogicCode1
From Molecules to Materials: Pre-training Large Generalizable Models for Atomic Property PredictionCode1
CrysMMNet: Multimodal Representation for Crystal Property PredictionCode1
Foundation Molecular Grammar: Multi-Modal Foundation Models Induce Interpretable Molecular Graph LanguagesCode1
Multi-channel learning for integrating structural hierarchies into context-dependent molecular representationCode1
Generative Pre-Training from MoleculesCode1
CrysGNN : Distilling pre-trained knowledge to enhance property prediction for crystalline materialsCode1
AstroCLIP: A Cross-Modal Foundation Model for GalaxiesCode1
GStarX: Explaining Graph Neural Networks with Structure-Aware Cooperative GamesCode1
Fragment-based Pretraining and Finetuning on Molecular GraphsCode1
FragNet: A Graph Neural Network for Molecular Property Prediction with Four Levels of InterpretabilityCode1
Assigning Confidence to Molecular Property PredictionCode1
Copolymer Informatics with Multi-Task Deep Neural NetworksCode1
Explaining Deep Graph Networks with Molecular CounterfactualsCode1
Fast Quantum Property Prediction via Deeper 2D and 3D Graph NetworksCode1
Enhancing Activity Prediction Models in Drug Discovery with the Ability to Understand Human LanguageCode1
Data-Centric Learning from Unlabeled Graphs with Diffusion ModelCode1
A Cartesian Encoding Graph Neural Network for Crystal Structures Property Prediction: Application to Thermal Ellipsoid EstimationCode1
Geometric Transformer for End-to-End Molecule Properties PredictionCode1
3DReact: Geometric deep learning for chemical reactionsCode1
A graph representation of molecular ensembles for polymer property predictionCode1
Global Attention based Graph Convolutional Neural Networks for Improved Materials Property PredictionCode1
Contrastive Dual-Interaction Graph Neural Network for Molecular Property PredictionCode1
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