SOTAVerified

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 AddedMost HypedMost ActiveNeeds VerificationMost Verified

Showing 76–100 of 691 papers

TitleStatusHype
DenseGNN: universal and scalable deeper graph neural networks for high-performance property prediction in crystals and moleculesCode1
Dual-view Molecule Pre-trainingCode1
Dynamic In-context Learning with Conversational Models for Data Extraction and Materials Property PredictionCode1
3D Infomax improves GNNs for Molecular Property PredictionCode1
Automated 3D Pre-Training for Molecular Property PredictionCode1
AutoMat: Enabling Automated Crystal Structure Reconstruction from Microscopy via Agentic Tool UseCode1
Explaining Deep Graph Networks with Molecular CounterfactualsCode1
Few-Shot Graph Learning for Molecular Property PredictionCode1
Foundation Molecular Grammar: Multi-Modal Foundation Models Induce Interpretable Molecular Graph LanguagesCode1
Bayesian Graph Neural Networks for Molecular Property PredictionCode1
FragNet: A Graph Neural Network for Molecular Property Prediction with Four Levels of InterpretabilityCode1
A graph representation of molecular ensembles for polymer property predictionCode1
Deep learning-based denoising for fast time-resolved flame emission spectroscopy in high-pressure combustion environmentCode1
A Molecular Multimodal Foundation Model Associating Molecule Graphs with Natural LanguageCode1
Generative Pre-Training from MoleculesCode1
GeomGCL: Geometric Graph Contrastive Learning for Molecular Property PredictionCode1
GIMLET: A Unified Graph-Text Model for Instruction-Based Molecule Zero-Shot LearningCode1
An algorithmic framework for synthetic cost-aware decision making in molecular designCode1
CACTUS: Chemistry Agent Connecting Tool-Usage to ScienceCode1
DGL-LifeSci: An Open-Source Toolkit for Deep Learning on Graphs in Life ScienceCode1
Can Large Language Models Empower Molecular Property Prediction?Code1
CHILI: Chemically-Informed Large-scale Inorganic Nanomaterials Dataset for Advancing Graph Machine LearningCode1
Graph Neural Networks Need Cluster-Normalize-Activate ModulesCode1
Graph Sampling-based Meta-Learning for Molecular Property PredictionCode1
3DReact: Geometric deep learning for chemical reactionsCode1
Show:102550
← PrevPage 4 of 28Next →

No leaderboard results yet.