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molecular representation

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TitleStatusHype
Molecular design method based on novel molecular representation and variational auto-encoder—0
Persistent Dirac for molecular representation—0
Exploring QSAR Models for Activity-Cliff PredictionCode1
Task-Agnostic Graph Neural Network Evaluation via Adversarial CollaborationCode0
t-SMILES: A Scalable Fragment-based Molecular Representation Framework for De Novo Molecule GenerationCode1
MolCPT: Molecule Continuous Prompt Tuning to Generalize Molecular Representation Learning—0
Encrypted machine learning of molecular quantum propertiesCode0
BatmanNet: Bi-branch Masked Graph Transformer Autoencoder for Molecular RepresentationCode0
Molecular Joint Representation Learning via Multi-modal Information—0
A 3D-Shape Similarity-based Contrastive Approach to Molecular Representation Learning—0
A Systematic Survey of Chemical Pre-trained ModelsCode2
Substructure-Atom Cross Attention for Molecular Representation Learning—0
One Transformer Can Understand Both 2D & 3D Molecular DataCode2
Unraveling Key Elements Underlying Molecular Property Prediction: A Systematic StudyCode1
Uni-Mol: A Universal 3D Molecular Representation Learning Framework—0
Semi-Supervised Junction Tree Variational Autoencoder for Molecular Property PredictionCode1
Energy-Motivated Equivariant Pretraining for 3D Molecular GraphsCode1
FunQG: Molecular Representation Learning Via Quotient GraphsCode1
Unified 2D and 3D Pre-Training of Molecular RepresentationsCode1
Does GNN Pretraining Help Molecular Representation?—0
Graph-based Molecular Representation LearningCode1
Hyperbolic Molecular Representation Learning for Drug Repositioning—0
Pre-training Transformers for Molecular Property Prediction Using Reaction Prediction—0
Molecular Geometry Pretraining with SE(3)-Invariant Denoising Distance MatchingCode1
3D Graph Contrastive Learning for Molecular Property Prediction—0
Associative Learning Mechanism for Drug-Target Interaction Prediction—0
Learning multi-scale functional representations of proteins from single-cell microscopy data—0
Attention-wise masked graph contrastive learning for predicting molecular property—0
Improving Molecular Representation Learning with Metric Learning-enhanced Optimal TransportCode1
Molecular Representation Learning via Heterogeneous Motif Graph Neural NetworksCode1
GraphVAMPNet, using graph neural networks and variational approach to markov processes for dynamical modeling of biomolecules—0
Molecular Contrastive Learning with Chemical Element Knowledge GraphCode1
Deep Molecular Representation Learning via Fusing Physical and Chemical Information—0
Image-Like Graph Representations for Improved Molecular Property Prediction—0
SSI–DDI: Substructure–Substructure Interactions for Drug–Drug Interaction PredictionCode1
GeomGCL: Geometric Graph Contrastive Learning for Molecular Property PredictionCode1
Multilingual Molecular Representation Learning via Contrastive Pre-training—0
C5T5: Controllable Generation of Organic Molecules with TransformersCode1
Learning Attributed Graph Representations with Communicative Message Passing TransformerCode1
GeoT: A Geometry-aware Transformer for Reliable Molecular Property Prediction and Chemically Interpretable Representation LearningCode0
LiteGEM: Lite Geometry Enhanced Molecular Representation Learning for Quantum Property Prediction—0
Large-Scale Chemical Language Representations Capture Molecular Structure and PropertiesCode1
ChemRL-GEM: Geometry Enhanced Molecular Representation Learning for Property Prediction—0
JANUS: Parallel Tempered Genetic Algorithm Guided by Deep Neural Networks for Inverse Molecular DesignCode1
Multiresolution Equivariant Graph Variational AutoencoderCode1
HamNet: Conformation-Guided Molecular Representation with Hamiltonian Neural NetworksCode0
Knowledge-aware Contrastive Molecular Graph Learning—0
Molecular Representation Learning by Leveraging Chemical Information—0
Few-Shot Graph Learning for Molecular Property PredictionCode1
Conformation-Guided Molecular Representation with Hamiltonian Neural Networks—0
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