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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 151–175 of 691 papers

TitleStatusHype
A community-powered search of machine learning strategy space to find NMR property prediction modelsCode1
Deep learning-based denoising for fast time-resolved flame emission spectroscopy in high-pressure combustion environmentCode1
AugLiChem: Data Augmentation Library of Chemical Structures for Machine LearningCode1
Graph Transformers for Large GraphsCode1
FragNet: A Graph Neural Network for Molecular Property Prediction with Four Levels of InterpretabilityCode1
DenseGNN: universal and scalable deeper graph neural networks for high-performance property prediction in crystals and moleculesCode1
GStarX: Explaining Graph Neural Networks with Structure-Aware Cooperative GamesCode1
Hierarchical graph neural nets can capture long-range interactionsCode1
A Cartesian Encoding Graph Neural Network for Crystal Structures Property Prediction: Application to Thermal Ellipsoid EstimationCode1
Fast Quantum Property Prediction via Deeper 2D and 3D Graph NetworksCode1
Automated 3D Pre-Training for Molecular Property PredictionCode1
Directed Graph Grammars for Sequence-based LearningCode1
AutoMat: Enabling Automated Crystal Structure Reconstruction from Microscopy via Agentic Tool UseCode1
InfoGraph: Unsupervised and Semi-supervised Graph-Level Representation Learning via Mutual Information MaximizationCode1
InversionGNN: A Dual Path Network for Multi-Property Molecular OptimizationCode1
Known Unknowns: Out-of-Distribution Property Prediction in Materials and MoleculesCode1
Contrastive Dual-Interaction Graph Neural Network for Molecular Property PredictionCode1
Learning Large Graph Property Prediction via Graph Segment TrainingCode1
ASGN: An Active Semi-supervised Graph Neural Network for Molecular Property PredictionCode1
Learning to Split for Automatic Bias DetectionCode1
Bayesian Graph Neural Networks for Molecular Property PredictionCode1
E(n) Equivariant Topological Neural NetworksCode1
LLaMo: Large Language Model-based Molecular Graph AssistantCode1
LLM4Mat-Bench: Benchmarking Large Language Models for Materials Property PredictionCode1
Explaining Deep Graph Networks with Molecular CounterfactualsCode1
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