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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 601–625 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
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