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molecular representation

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Showing 101–125 of 168 papers

TitleStatusHype
An Equivariant Pretrained Transformer for Unified 3D Molecular Representation Learning—0
Revealing the Relationship Between Publication Bias and Chemical Reactivity with Contrastive Learning—0
Graph Multi-Similarity Learning for Molecular Property Prediction—0
Accelerating Black-Box Molecular Property Optimization by Adaptively Learning Sparse Subspaces—0
Integrating Chemical Language and Molecular Graph in Multimodal Fused Deep Learning for Drug Property Prediction—0
AdaMR: Adaptable Molecular Representation for Unified Pre-training Strategy—0
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 Structures—0
GlycoNMR: Dataset and benchmarks for NMR chemical shift prediction of carbohydrates with graph neural networks—0
PointGAT: A quantum chemical property prediction model integrating graph attention and 3D geometry—0
A Comprehensive Review of Generative AI in Healthcare—0
PACIA: Parameter-Efficient Adapter for Few-Shot Molecular Property PredictionCode0
3D-Mol: A Novel Contrastive Learning Framework for Molecular Property Prediction with 3D Information—0
3D Denoisers are Good 2D Teachers: Molecular Pretraining via Denoising and Cross-Modal Distillation—0
Geometry-aware Line Graph Transformer Pre-training for Molecular Property Prediction—0
Synergistic Fusion of Graph and Transformer Features for Enhanced Molecular Property Prediction—0
May the Force be with You: Unified Force-Centric Pre-Training for 3D Molecular Conformations—0
Multimodal Molecular Pretraining via Modality Blending—0
Molecular geometric deep learningCode0
MUBen: Benchmarking the Uncertainty of Molecular Representation ModelsCode0
MolCAP: Molecular Chemical reActivity pretraining and prompted-finetuning enhanced molecular representation learning—0
Bi-level Contrastive Learning for Knowledge-Enhanced Molecule Representations—0
Atomic and Subgraph-aware Bilateral Aggregation for Molecular Representation Learning—0
Mol-PECO: a deep learning model to predict human olfactory perception from molecular structures—0
Generation of 3D Molecules in Pockets via Language Model—0
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