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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 251–275 of 691 papers

TitleStatusHype
Molecule Property Prediction and Classification with Graph HypernetworksCode0
MoleculeCLA: Rethinking Molecular Benchmark via Computational Ligand-Target Binding AnalysisCode0
Attentive Walk-Aggregating Graph Neural NetworksCode0
Enhancing Molecular Property Prediction with Auxiliary Learning and Task-Specific AdaptationCode0
Enhancing Molecular Property Prediction via Mixture of Collaborative ExpertsCode0
Adapting Differential Molecular Representation with Hierarchical Prompts for Multi-label Property PredictionCode0
Molecular Property Prediction: A Multilevel Quantum Interactions Modeling PerspectiveCode0
MT-CGCNN: Integrating Crystal Graph Convolutional Neural Network with Multitask Learning for Material Property PredictionCode0
Ranking Structured Objects with Graph Neural NetworksCode0
Molecular geometric deep learningCode0
Embedding Graphs on Grassmann ManifoldCode0
MolCap-Arena: A Comprehensive Captioning Benchmark on Language-Enhanced Molecular Property PredictionCode0
Efficient Chemical Space Exploration Using Active Learning Based on Marginalized Graph Kernel: an Application for Predicting the Thermodynamic Properties of Alkanes with Molecular SimulationCode0
Efficient Approximations of Complete Interatomic Potentials for Crystal Property PredictionCode0
MatMMFuse: Multi-Modal Fusion model for Material Property PredictionCode0
Materials property prediction using symmetry-labeled graphs as atomic-position independent descriptorsCode0
Molecular Graph Contrastive Learning with Line GraphCode0
Leveraging large language models for nano synthesis mechanism explanation: solid foundations or mere conjectures?Code0
DScribe: Library of Descriptors for Machine Learning in Materials ScienceCode0
DR-Label: Improving GNN Models for Catalysis Systems by Label Deconstruction and ReconstructionCode0
BayesGrad: Explaining Predictions of Graph Convolutional NetworksCode0
Domain-Adversarial Multi-Task Framework for Novel Therapeutic Property Prediction of CompoundsCode0
Do Graph Neural Networks Work for High Entropy Alloys?Code0
BatmanNet: Bi-branch Masked Graph Transformer Autoencoder for Molecular RepresentationCode0
Diverse Explanations From Data-Driven and Domain-Driven Perspectives in the Physical SciencesCode0
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