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molecular representation

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Showing 51–100 of 168 papers

TitleStatusHype
GeoMFormer: A General Architecture for Geometric Molecular Representation LearningCode1
MolSets: Molecular Graph Deep Sets Learning for Mixture Property ModelingCode1
MolSpectra: Pre-training 3D Molecular Representation with Multi-modal Energy SpectraCode1
MolTailor: Tailoring Chemical Molecular Representation to Specific Tasks via Text PromptsCode1
MolTrans: Molecular Interaction Transformer for Drug Target Interaction PredictionCode1
GeomGCL: Geometric Graph Contrastive Learning for Molecular Property PredictionCode1
Multiresolution Equivariant Graph Variational AutoencoderCode1
Molecular Machine Learning Using Euler Characteristic TransformsCode0
Molecular Representation Learning by Leveraging Chemical InformationCode0
Learning Multi-view Molecular Representations with Structured and Unstructured KnowledgeCode0
MoleculeCLA: Rethinking Molecular Benchmark via Computational Ligand-Target Binding AnalysisCode0
SE3Set: Harnessing equivariant hypergraph neural networks for molecular representation learningCode0
GeoT: A Geometry-aware Transformer for Reliable Molecular Property Prediction and Chemically Interpretable Representation LearningCode0
UniMatch: Universal Matching from Atom to Task for Few-Shot Drug DiscoveryCode0
MolMix: A Simple Yet Effective Baseline for Multimodal Molecular Representation LearningCode0
The Role of Model Architecture and Scale in Predicting Molecular Properties: Insights from Fine-Tuning RoBERTa, BART, and LLaMACode0
Uni-Mol: A Universal 3D Molecular Representation Learning FrameworkCode0
HamNet: Conformation-Guided Molecular Representation with Hamiltonian Neural NetworksCode0
LiteGEM: Lite Geometry Enhanced Molecular Representation Learning for Quantum Property PredictionCode0
PACIA: Parameter-Efficient Adapter for Few-Shot Molecular Property PredictionCode0
MotifPiece: A Data-Driven Approach for Effective Motif Extraction and Molecular Representation LearningCode0
MUBen: Benchmarking the Uncertainty of Molecular Representation ModelsCode0
Adapting Differential Molecular Representation with Hierarchical Prompts for Multi-label Property PredictionCode0
Contextual Molecule Representation Learning from Chemical Reaction KnowledgeCode0
Molecular Graph Representation Learning via Structural Similarity InformationCode0
BAPULM: Binding Affinity Prediction using Language ModelsCode0
Learning Continuous and Data-Driven Molecular Descriptors by Translating Equivalent Chemical RepresentationsCode0
Multi-View Self-Attention for Interpretable Drug-Target Interaction PredictionCode0
BatmanNet: Bi-branch Masked Graph Transformer Autoencoder for Molecular RepresentationCode0
Ollivier persistent Ricci curvature (OPRC) based molecular representation for drug designCode0
Molecular geometric deep learningCode0
Encrypted machine learning of molecular quantum propertiesCode0
Physics-Constrained Predictive Molecular Latent Space Discovery with Graph Scattering Variational AutoencoderCode0
Active Learning of Molecular Data for Task-Specific ObjectivesCode0
Chemical Language Model Linker: blending text and molecules with modular adaptersCode0
2DNMRGym: An Annotated Experimental Dataset for Atom-Level Molecular Representation Learning in 2D NMR via Surrogate SupervisionCode0
Task-Agnostic Graph Neural Network Evaluation via Adversarial CollaborationCode0
Substructure-Atom Cross Attention for Molecular Representation Learning—0
3D Denoisers are Good 2D Teachers: Molecular Pretraining via Denoising and Cross-Modal Distillation—0
3D Graph Contrastive Learning for Molecular Property Prediction—0
3D-Mol: A Novel Contrastive Learning Framework for Molecular Property Prediction with 3D Information—0
A 3D-Shape Similarity-based Contrastive Approach to Molecular Representation Learning—0
Accelerating Black-Box Molecular Property Optimization by Adaptively Learning Sparse Subspaces—0
A Comprehensive Review of Generative AI in Healthcare—0
Active Causal Learning for Decoding Chemical Complexities with Targeted Interventions—0
AdaptMol: Adaptive Fusion from Sequence String to Topological Structure for Few-shot Drug Discovery—0
AdaMR: Adaptable Molecular Representation for Unified Pre-training Strategy—0
Advancing Molecular Machine Learning Representations with Stereoelectronics-Infused Molecular Graphs—0
Associative Learning Mechanism for Drug-Target Interaction Prediction—0
Atomic and Subgraph-aware Bilateral Aggregation for Molecular Representation Learning—0
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