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molecular representation

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Showing 126–150 of 168 papers

TitleStatusHype
Smirk: An Atomically Complete Tokenizer for Molecular Foundation Models—0
Step Change Improvement in ADMET Prediction with PotentialNet Deep Featurization—0
Revealing the Relationship Between Publication Bias and Chemical Reactivity with Contrastive Learning—0
GNN-SKAN: Harnessing the Power of SwallowKAN to Advance Molecular Representation Learning with GNNs—0
Synergistic Fusion of Graph and Transformer Features for Enhanced Molecular Property Prediction—0
Technical report: Improving the properties of molecules generated by LIMO—0
GlycoNMR: Dataset and benchmarks for NMR chemical shift prediction of carbohydrates with graph neural networks—0
Tokenizing 3D Molecule Structure with Quantized Spherical Coordinates—0
Towards Interpretable Sparse Graph Representation Learning with Laplacian Pooling—0
TRIDENT: Tri-Modal Molecular Representation Learning with Taxonomic Annotations and Local Correspondence—0
UniCorn: A Unified Contrastive Learning Approach for Multi-view Molecular Representation Learning—0
Multimodal Molecular Pretraining via Modality Blending—0
Synergistic Benefits of Joint Molecule Generation and Property Prediction—0
PACIA: Parameter-Efficient Adapter for Few-Shot Molecular Property PredictionCode0
Uni-Mol: A Universal 3D Molecular Representation Learning FrameworkCode0
2DNMRGym: An Annotated Experimental Dataset for Atom-Level Molecular Representation Learning in 2D NMR via Surrogate SupervisionCode0
Active Learning of Molecular Data for Task-Specific ObjectivesCode0
HamNet: Conformation-Guided Molecular Representation with Hamiltonian Neural NetworksCode0
Contextual Molecule Representation Learning from Chemical Reaction KnowledgeCode0
GeoT: A Geometry-aware Transformer for Reliable Molecular Property Prediction and Chemically Interpretable Representation LearningCode0
MolMix: A Simple Yet Effective Baseline for Multimodal Molecular Representation LearningCode0
MoleculeCLA: Rethinking Molecular Benchmark via Computational Ligand-Target Binding AnalysisCode0
MotifPiece: A Data-Driven Approach for Effective Motif Extraction and Molecular Representation LearningCode0
MUBen: Benchmarking the Uncertainty of Molecular Representation ModelsCode0
Chemical Language Model Linker: blending text and molecules with modular adaptersCode0
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