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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 81–90 of 691 papers

TitleStatusHype
Locally-Deployed Chain-of-Thought (CoT) Reasoning Model in Chemical Engineering: Starting from 30 Experimental Data—0
Knowledge-aware contrastive heterogeneous molecular graph learning—0
Learning Smooth and Expressive Interatomic Potentials for Physical Property Prediction—0
Towards Data-Efficient Pretraining for Atomic Property PredictionCode0
CL-MFAP: A Contrastive Learning-Based Multimodal Foundation Model for Molecular Property Prediction and Antibiotic ScreeningCode0
Global Universal Scaling and Ultra-Small Parameterization in Machine Learning Interatomic Potentials with Super-Linearity—0
Known Unknowns: Out-of-Distribution Property Prediction in Materials and MoleculesCode1
CAST: Cross Attention based multimodal fusion of Structure and Text for materials property prediction—0
Mol-LLM: Multimodal Generalist Molecular LLM with Improved Graph Utilization—0
ReGNet: Reciprocal Space-Aware Long-Range Modeling for Crystalline Property Prediction—0
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