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molecular representation

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Showing 76–100 of 168 papers

TitleStatusHype
GeoT: A Geometry-aware Transformer for Reliable Molecular Property Prediction and Chemically Interpretable Representation LearningCode0
Encrypted machine learning of molecular quantum propertiesCode0
Learning Continuous and Data-Driven Molecular Descriptors by Translating Equivalent Chemical RepresentationsCode0
Multi-View Self-Attention for Interpretable Drug-Target Interaction PredictionCode0
2DNMRGym: An Annotated Experimental Dataset for Atom-Level Molecular Representation Learning in 2D NMR via Surrogate SupervisionCode0
Ollivier persistent Ricci curvature (OPRC) based molecular representation for drug designCode0
Molecular Graph Representation Learning via Structural Similarity InformationCode0
Active Learning of Molecular Data for Task-Specific ObjectivesCode0
Synergistic Benefits of Joint Molecule Generation and Property Prediction—0
Uni-Mol: A Universal 3D Molecular Representation Learning Framework—0
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
Attention-wise masked graph contrastive learning for predicting molecular property—0
BOOM: Benchmarking Out-Of-distribution Molecular Property Predictions of Machine Learning Models—0
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