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molecular representation

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Showing 51–75 of 168 papers

TitleStatusHype
Few-Shot Graph Learning for Molecular Property PredictionCode1
Molecular representation learning with language models and domain-relevant auxiliary tasksCode1
TrimNet: learning molecular representation from triplet messages for biomedicineCode1
ChemBERTa: Large-Scale Self-Supervised Pretraining for Molecular Property PredictionCode1
Self-Supervised Graph Transformer on Large-Scale Molecular DataCode1
MolTrans: Molecular Interaction Transformer for Drug Target Interaction PredictionCode1
Self-Referencing Embedded Strings (SELFIES): A 100% robust molecular string representationCode1
Molecular Machine Learning Using Euler Characteristic TransformsCode0
TRIDENT: Tri-Modal Molecular Representation Learning with Taxonomic Annotations and Local Correspondence—0
GeoRecon: Graph-Level Representation Learning for 3D Molecules via Reconstruction-Based Pretraining—0
AdaptMol: Adaptive Fusion from Sequence String to Topological Structure for Few-shot Drug Discovery—0
2DNMRGym: An Annotated Experimental Dataset for Atom-Level Molecular Representation Learning in 2D NMR via Surrogate SupervisionCode0
Pure Component Property Estimation Framework Using Explainable Machine Learning Methods—0
Multi-Modal Molecular Representation Learning via Structure Awareness—0
BOOM: Benchmarking Out-Of-distribution Molecular Property Predictions of Machine Learning Models—0
Synergistic Benefits of Joint Molecule Generation and Property Prediction—0
UniMatch: Universal Matching from Atom to Task for Few-Shot Drug DiscoveryCode0
Knowledge-aware contrastive heterogeneous molecular graph learning—0
FragmentNet: Adaptive Graph Fragmentation for Graph-to-Sequence Molecular Representation Learning—0
MolGraph-xLSTM: A graph-based dual-level xLSTM framework with multi-head mixture-of-experts for enhanced molecular representation and interpretability—0
Can Molecular Evolution Mechanism Enhance Molecular Representation?—0
Representation of Molecules via Algebraic Data Types : Advancing Beyond SMILES & SELFIES—0
GenMol: A Drug Discovery Generalist with Discrete Diffusion—0
SMI-Editor: Edit-based SMILES Language Model with Fragment-level Supervision—0
Tokenizing 3D Molecule Structure with Quantized Spherical Coordinates—0
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