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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 276–300 of 691 papers

TitleStatusHype
Graph Neural Networks for Surfactant Multi-Property PredictionCode0
Deep-ELA: Deep Exploratory Landscape Analysis with Self-Supervised Pretrained Transformers for Single- and Multi-Objective Continuous Optimization ProblemsCode0
Integrating Chemical Language and Molecular Graph in Multimodal Fused Deep Learning for Drug Property Prediction—0
AdaMR: Adaptable Molecular Representation for Unified Pre-training Strategy—0
Molecular Property Prediction Based on Graph Structure Learning—0
Pre-training of Molecular GNNs via Conditional Boltzmann Generator—0
Molecular Hypergraph Neural NetworksCode1
Graph Transformers for Large GraphsCode1
Bridging the Semantic-Numerical Gap: A Numerical Reasoning Method of Cross-modal Knowledge Graph for Material Property Prediction—0
3DReact: Geometric deep learning for chemical reactionsCode1
SE(3)-Invariant Multiparameter Persistent Homology for Chiral-Sensitive Molecular Property Prediction—0
Higher-Order Equivariant Neural Networks for Charge Density Prediction in MaterialsCode1
Enhancing Molecular Property Prediction via Mixture of Collaborative ExpertsCode0
Provable Adversarial Robustness for Group Equivariant Tasks: Graphs, Point Clouds, Molecules, and More—0
Removing Biases from Molecular Representations via Information MaximizationCode1
Multimodal Foundation Models for Material Property Prediction and DiscoveryCode1
Improving Self-supervised Molecular Representation Learning using Persistent HomologyCode1
GlycoNMR: Dataset and benchmarks for NMR chemical shift prediction of carbohydrates with graph neural networks—0
MultiModal-Learning for Predicting Molecular Properties: A Framework Based on Image and Graph Structures—0
Coarse-Grained Configurational Polymer Fingerprints for Property Prediction using Machine LearningCode0
Multiparameter Persistent Homology for Molecular Property Prediction—0
Unsupervised Musical Object Discovery from AudioCode0
Advancing Drug Discovery with Enhanced Chemical Understanding via Asymmetric Contrastive Multimodal LearningCode0
Identifying Semantic Component for Robust Molecular Property PredictionCode0
Object-Centric Learning with Slot Mixture ModuleCode0
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