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molecular representation

Papers

Showing 101110 of 168 papers

TitleStatusHype
An Equivariant Pretrained Transformer for Unified 3D Molecular Representation Learning0
Revealing the Relationship Between Publication Bias and Chemical Reactivity with Contrastive Learning0
Graph Multi-Similarity Learning for Molecular Property Prediction0
Accelerating Black-Box Molecular Property Optimization by Adaptively Learning Sparse Subspaces0
Integrating Chemical Language and Molecular Graph in Multimodal Fused Deep Learning for Drug Property Prediction0
AdaMR: Adaptable Molecular Representation for Unified Pre-training Strategy0
MotifPiece: A Data-Driven Approach for Effective Motif Extraction and Molecular Representation LearningCode0
MultiModal-Learning for Predicting Molecular Properties: A Framework Based on Image and Graph Structures0
GlycoNMR: Dataset and benchmarks for NMR chemical shift prediction of carbohydrates with graph neural networks0
PointGAT: A quantum chemical property prediction model integrating graph attention and 3D geometry0
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