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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 601–650 of 691 papers

TitleStatusHype
3D Pre-training improves GNNs for Molecular Property Prediction—0
EBSD Grain Knowledge Graph Representation Learning for Material Structure-Property Prediction—0
A molecular hypergraph convolutional network with functional group information—0
Simple GNN Regularisation for 3D Molecular Property Prediction and Beyond—0
G^3: Representation Learning and Generation for Geometric Graphs—0
Multi-task Learning with Domain Knowledge for Molecular Property Prediction—0
Optimal Decision Making in High-Throughput Virtual Screening Pipelines—0
Prediction of properties of metal alloy materials based on machine learning—0
Multilingual Molecular Representation Learning via Contrastive Pre-training—0
MaterialsAtlas.org: A Materials Informatics Web App Platform for Materials Discovery and Survey of State-of-the-Art—0
Latent Tree Decomposition Parsers for AMR-to-Text Generation—0
Property-Aware Relation Networks for Few-Shot Molecular Property Prediction—0
Calibrated Uncertainty for Molecular Property Prediction using Ensembles of Message Passing Neural Networks—0
GeoT: A Geometry-aware Transformer for Reliable Molecular Property Prediction and Chemically Interpretable Representation LearningCode0
On Graph Neural Network Ensembles for Large-Scale Molecular Property PredictionCode0
LiteGEM: Lite Geometry Enhanced Molecular Representation Learning for Quantum Property Prediction—0
Speech2Properties2Gestures: Gesture-Property Prediction as a Tool for Generating Representational Gestures from Speech—0
Flexible dual-branched message passing neural network for quantum mechanical property prediction with molecular conformationCode0
ChemRL-GEM: Geometry Enhanced Molecular Representation Learning for Property Prediction—0
MoleHD: Ultra-Low-Cost Drug Discovery using Hyperdimensional Computing—0
Multipath Graph Convolutional Neural NetworksCode0
Ranking Structured Objects with Graph Neural NetworksCode0
Which Hyperparameters to Optimise? An Investigation of Evolutionary Hyperparameter Optimisation in Graph Neural Network For Molecular Property Prediction—0
Knowledge-aware Contrastive Molecular Graph Learning—0
Molecular Representation Learning by Leveraging Chemical Information—0
Structure-Enhanced Meta-Learning For Few-Shot Graph ClassificationCode0
A Systematic Comparison Study on Hyperparameter Optimisation of Graph Neural Networks for Molecular Property Prediction—0
GL-Disen: Global-Local disentanglement for unsupervised learning of graph-level representations—0
ProGAE: A Geometric Autoencoder-based Generative Model for Disentangling Protein Dynamics—0
Graph Networks with Spectral Message Passing—0
Learning Invariances in Neural Networks from Training Data—0
Directed Graph Attention Neural Network Utilizing 3D Coordinates for Molecular Property Prediction—0
Polymer Informatics: Current Status and Critical Next Steps—0
Controlled Molecule Generator for Optimizing Multiple Chemical PropertiesCode0
Machine Learning for Material Characterization with an Application for Predicting Mechanical Properties—0
Gaussian Process Molecule Property Prediction with FlowMO—0
Improving Graph Property Prediction with Generalized Readout FunctionsCode0
Chemical Property Prediction Under Experimental Biases—0
Generate Novel Molecules With Target Properties Using Conditional Generative Models—0
Graph Neural Network Architecture Search for Molecular Property Prediction—0
Orbital Graph Convolutional Neural Network for Material Property Prediction—0
Deep Learning based Dimple Segmentation for Quantitative Fractography—0
Deep Generative Modeling for Mechanistic-based Learning and Design of Metamaterial Systems—0
A Multiscale Graph Convolutional Network Using Hierarchical Clustering—0
DeeperGCN: All You Need to Train Deeper GCNsCode0
Meta-Learning GNN Initializations for Low-Resource Molecular Property Prediction—0
Enforcing Predictive Invariance across Structured Biomedical Domains—0
Graph Neural Network for Hamiltonian-Based Material Property Prediction—0
Multi-View Graph Neural Networks for Molecular Property Prediction—0
Adaptive Invariance for Molecule Property Prediction—0
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