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molecular representation

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Showing 51–100 of 168 papers

TitleStatusHype
UAlign: Pushing the Limit of Template-free Retrosynthesis Prediction with Unsupervised SMILES AlignmentCode1
Contextual Molecule Representation Learning from Chemical Reaction KnowledgeCode0
An Equivariant Pretrained Transformer for Unified 3D Molecular Representation Learning—0
Revealing the Relationship Between Publication Bias and Chemical Reactivity with Contrastive Learning—0
Hierarchical Structure Enhances the Convergence and Generalizability of Linear Molecular RepresentationCode1
Graph Multi-Similarity Learning for Molecular Property Prediction—0
MolTailor: Tailoring Chemical Molecular Representation to Specific Tasks via Text PromptsCode1
Multi-Modal Representation Learning for Molecular Property Prediction: Sequence, Graph, GeometryCode2
Can Large Language Models Understand Molecules?Code1
Accelerating Black-Box Molecular Property Optimization by Adaptively Learning Sparse Subspaces—0
Integrating Chemical Language and Molecular Graph in Multimodal Fused Deep Learning for Drug Property Prediction—0
AdaMR: Adaptable Molecular Representation for Unified Pre-training Strategy—0
MolSets: Molecular Graph Deep Sets Learning for Mixture Property ModelingCode1
MotifPiece: A Data-Driven Approach for Effective Motif Extraction and Molecular Representation LearningCode0
Predictive Chemistry Augmented with Text RetrievalCode1
Improving Self-supervised Molecular Representation Learning using Persistent HomologyCode1
GlycoNMR: Dataset and benchmarks for NMR chemical shift prediction of carbohydrates with graph neural networks—0
MultiModal-Learning for Predicting Molecular Properties: A Framework Based on Image and Graph Structures—0
Multi-channel learning for integrating structural hierarchies into context-dependent molecular representationCode1
UniMAP: Universal SMILES-Graph Representation LearningCode1
PointGAT: A quantum chemical property prediction model integrating graph attention and 3D geometry—0
PACIA: Parameter-Efficient Adapter for Few-Shot Molecular Property PredictionCode0
A Comprehensive Review of Generative AI in Healthcare—0
Learning Over Molecular Conformer Ensembles: Datasets and BenchmarksCode1
3D-Mol: A Novel Contrastive Learning Framework for Molecular Property Prediction with 3D Information—0
Uncovering Neural Scaling Laws in Molecular Representation LearningCode1
3D Denoisers are Good 2D Teachers: Molecular Pretraining via Denoising and Cross-Modal Distillation—0
Geometry-aware Line Graph Transformer Pre-training for Molecular Property Prediction—0
Synergistic Fusion of Graph and Transformer Features for Enhanced Molecular Property Prediction—0
May the Force be with You: Unified Force-Centric Pre-Training for 3D Molecular Conformations—0
GIT-Mol: A Multi-modal Large Language Model for Molecular Science with Graph, Image, and TextCode1
Fractional Denoising for 3D Molecular Pre-trainingCode1
Multimodal Molecular Pretraining via Modality Blending—0
Molecular geometric deep learningCode0
MUBen: Benchmarking the Uncertainty of Molecular Representation ModelsCode0
MolCAP: Molecular Chemical reActivity pretraining and prompted-finetuning enhanced molecular representation learning—0
Comprehensive evaluation of deep and graph learning on drug-drug interactions predictionCode1
Bi-level Contrastive Learning for Knowledge-Enhanced Molecule Representations—0
Atomic and Subgraph-aware Bilateral Aggregation for Molecular Representation Learning—0
Mol-PECO: a deep learning model to predict human olfactory perception from molecular structures—0
Generation of 3D Molecules in Pockets via Language Model—0
Evaluating the roughness of structure-property relationships using pretrained molecular representations—0
Knowledge graph-enhanced molecular contrastive learning with functional prompt—0
Molecule-Morphology Contrastive Pretraining for Transferable Molecular RepresentationCode1
Uni-QSAR: an Auto-ML Tool for Molecular Property PredictionCode3
SELFormer: Molecular Representation Learning via SELFIES Language ModelsCode1
InstructBio: A Large-scale Semi-supervised Learning Paradigm for Biochemical ProblemsCode1
HD-Bind: Encoding of Molecular Structure with Low Precision, Hyperdimensional Binary Representations—0
Learning Harmonic Molecular Representations on Riemannian ManifoldCode1
Molecular Property Prediction by Semantic-invariant Contrastive Learning—0
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