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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 201–225 of 691 papers

TitleStatusHype
GEOM: Energy-annotated molecular conformations for property prediction and molecular generationCode1
Optimal Transport Graph Neural NetworksCode1
Uncertainty Quantification Using Neural Networks for Molecular Property PredictionCode1
Global Attention based Graph Convolutional Neural Networks for Improved Materials Property PredictionCode1
Molecule Attention TransformerCode1
InfoGraph: Unsupervised and Semi-supervised Graph-Level Representation Learning via Mutual Information MaximizationCode1
Strategies for Pre-training Graph Neural NetworksCode1
Neural Message Passing for Quantum ChemistryCode1
Heat Kernel Goes Topological—0
Acquiring and Adapting Priors for Novel Tasks via Neural Meta-Architectures—0
Combining Graph Neural Networks and Mixed Integer Linear Programming for Molecular Inference under the Two-Layered Model—0
Large Language Model Agent for Modular Task Execution in Drug Discovery—0
TRIDENT: Tri-Modal Molecular Representation Learning with Taxonomic Annotations and Local Correspondence—0
A Survey of AI for Materials Science: Foundation Models, LLM Agents, Datasets, and Tools—0
Pix2Geomodel: A Next-Generation Reservoir Geomodeling with Property-to-Property Translation—0
CLOUD: A Scalable and Physics-Informed Foundation Model for Crystal Representation LearningCode0
GeoRecon: Graph-Level Representation Learning for 3D Molecules via Reconstruction-Based Pretraining—0
Information fusion strategy integrating pre-trained language model and contrastive learning for materials knowledge mining—0
Robust Molecular Property Prediction via Densifying Scarce Labeled DataCode0
Breaking Bad Molecules: Are MLLMs Ready for Structure-Level Molecular Detoxification?—0
BioLangFusion: Multimodal Fusion of DNA, mRNA, and Protein Language Models—0
DualEquiNet: A Dual-Space Hierarchical Equivariant Network for Large Biomolecules—0
The Catechol Benchmark: Time-series Solvent Selection Data for Few-shot Machine LearningCode0
Graph Neural Networks in Modern AI-aided Drug Discovery—0
Unlocking Chemical Insights: Superior Molecular Representations from Intermediate Encoder LayersCode0
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