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Showing 51–75 of 168 papers

TitleStatusHype
Molecular Contrastive Learning with Chemical Element Knowledge GraphCode1
GDiffRetro: Retrosynthesis Prediction with Dual Graph Enhanced Molecular Representation and Diffusion GenerationCode1
ChemBERTa: Large-Scale Self-Supervised Pretraining for Molecular Property PredictionCode1
Molecule-Morphology Contrastive Pretraining for Transferable Molecular RepresentationCode1
MolSpectra: Pre-training 3D Molecular Representation with Multi-modal Energy SpectraCode1
Learning Over Molecular Conformer Ensembles: Datasets and BenchmarksCode1
Predictive Chemistry Augmented with Text RetrievalCode1
Bi-level Contrastive Learning for Knowledge-Enhanced Molecule Representations—0
GeoRecon: Graph-Level Representation Learning for 3D Molecules via Reconstruction-Based Pretraining—0
Advancing Molecular Machine Learning Representations with Stereoelectronics-Infused Molecular Graphs—0
ChemRL-GEM: Geometry Enhanced Molecular Representation Learning for Property Prediction—0
AdaMR: Adaptable Molecular Representation for Unified Pre-training Strategy—0
Geometry-aware Line Graph Transformer Pre-training for Molecular Property Prediction—0
A 3D-Shape Similarity-based Contrastive Approach to Molecular Representation Learning—0
Learning multi-scale functional representations of proteins from single-cell microscopy data—0
GenMol: A Drug Discovery Generalist with Discrete Diffusion—0
Generative Models for Automatic Chemical Design—0
Can Molecular Evolution Mechanism Enhance Molecular Representation?—0
AdaptMol: Adaptive Fusion from Sequence String to Topological Structure for Few-shot Drug Discovery—0
FragmentNet: Adaptive Graph Fragmentation for Graph-to-Sequence Molecular Representation Learning—0
BOOM: Benchmarking Out-Of-distribution Molecular Property Predictions of Machine Learning Models—0
3D-Mol: A Novel Contrastive Learning Framework for Molecular Property Prediction with 3D Information—0
3D Denoisers are Good 2D Teachers: Molecular Pretraining via Denoising and Cross-Modal Distillation—0
Learning Multi-view Molecular Representations with Structured and Unstructured Knowledge—0
FineMolTex: Towards Fine-grained Molecular Graph-Text Pre-training—0
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