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

Recently Added Most Hyped Most Active Needs Verification Most Verified

Showing 151–160 of 691 papers

Title	Date	Tasks	Status	Hype	Score
A community-powered search of machine learning strategy space to find NMR property prediction models	Aug 13, 2020	BIG-bench Machine LearningMolecular Property Prediction	CodeCode Available	1	5
Deep learning-based denoising for fast time-resolved flame emission spectroscopy in high-pressure combustion environment	Jul 29, 2022	DenoisingProperty Prediction	CodeCode Available	1	5
AugLiChem: Data Augmentation Library of Chemical Structures for Machine Learning	Nov 30, 2021	BIG-bench Machine LearningData Augmentation	CodeCode Available	1	5
Fast Quantum Property Prediction via Deeper 2D and 3D Graph Networks	Jun 16, 2021	Graph Neural NetworkMolecular Property Prediction	CodeCode Available	1	5
Materials Informatics Transformer: A Language Model for Interpretable Materials Properties Prediction	Aug 30, 2023	Language ModelingLanguage Modelling	CodeCode Available	1	5
DenseGNN: universal and scalable deeper graph neural networks for high-performance property prediction in crystals and molecules	Jan 5, 2025	Domain AdaptationProperty Prediction	CodeCode Available	1	5
Dual-view Molecule Pre-training	Jun 17, 2021	Molecular Property PredictionProperty Prediction	CodeCode Available	1	5
Materials Representation and Transfer Learning for Multi-Property Prediction	Jun 4, 2021	BIG-bench Machine LearningGenerative Adversarial Network	CodeCode Available	1	5
A Cartesian Encoding Graph Neural Network for Crystal Structures Property Prediction: Application to Thermal Ellipsoid Estimation	Jan 30, 2025	ADP PredictionBand Gap	CodeCode Available	1	5
FragNet: A Graph Neural Network for Molecular Property Prediction with Four Levels of Interpretability	Oct 16, 2024	Drug DiscoveryGraph Neural Network	CodeCode Available	1	5

Show:10 25 50

← PrevPage 16 of 70Next →

No leaderboard results yet.