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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 591–600 of 691 papers

TitleStatusHype
On Large-scale Evaluation of Embedding Models for Knowledge Graph Completion—0
On the importance of catalyst-adsorbate 3D interactions for relaxed energy predictions—0
Optimal Decision Making in High-Throughput Virtual Screening Pipelines—0
Orbital Graph Convolutional Neural Network for Material Property Prediction—0
Out-of-distribution materials property prediction using adversarial learning based fine-tuning—0
Partial Product Aware Machine Learning on DNA-Encoded Libraries—0
PEMP: Leveraging Physics Properties to Enhance Molecular Property Prediction—0
PepDoRA: A Unified Peptide Language Model via Weight-Decomposed Low-Rank Adaptation—0
Physical Pooling Functions in Graph Neural Networks for Molecular Property Prediction—0
Pix2Geomodel: A Next-Generation Reservoir Geomodeling with Property-to-Property Translation—0
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