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molecular representation

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Showing 101–150 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
Evaluating the roughness of structure-property relationships using pretrained molecular representations—0
Knowledge graph-enhanced molecular contrastive learning with functional prompt—0
HD-Bind: Encoding of Molecular Structure with Low Precision, Hyperdimensional Binary Representations—0
Molecular Property Prediction by Semantic-invariant Contrastive Learning—0
Molecular design method based on novel molecular representation and variational auto-encoder—0
Persistent Dirac for molecular representation—0
Task-Agnostic Graph Neural Network Evaluation via Adversarial CollaborationCode0
MolCPT: Molecule Continuous Prompt Tuning to Generalize Molecular Representation Learning—0
Encrypted machine learning of molecular quantum propertiesCode0
Molecular Joint Representation Learning via Multi-modal Information—0
BatmanNet: Bi-branch Masked Graph Transformer Autoencoder for Molecular RepresentationCode0
A 3D-Shape Similarity-based Contrastive Approach to Molecular Representation Learning—0
Substructure-Atom Cross Attention for Molecular Representation Learning—0
Uni-Mol: A Universal 3D Molecular Representation Learning FrameworkCode0
Does GNN Pretraining Help Molecular Representation?—0
Hyperbolic Molecular Representation Learning for Drug Repositioning—0
Pre-training Transformers for Molecular Property Prediction Using Reaction Prediction—0
3D Graph Contrastive Learning for Molecular Property Prediction—0
Learning multi-scale functional representations of proteins from single-cell microscopy data—0
Associative Learning Mechanism for Drug-Target Interaction Prediction—0
Attention-wise masked graph contrastive learning for predicting molecular property—0
GraphVAMPNet, using graph neural networks and variational approach to markov processes for dynamical modeling of biomolecules—0
Deep Molecular Representation Learning via Fusing Physical and Chemical Information—0
Image-Like Graph Representations for Improved Molecular Property Prediction—0
Multilingual Molecular Representation Learning via Contrastive Pre-training—0
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