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molecular representation

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Showing 101–150 of 168 papers

TitleStatusHype
Knowledge-aware contrastive heterogeneous molecular graph learning—0
Knowledge-aware Contrastive Molecular Graph Learning—0
Knowledge graph-enhanced molecular contrastive learning with functional prompt—0
Learning multi-scale functional representations of proteins from single-cell microscopy data—0
Generation of 3D Molecules in Pockets via Language Model—0
Mayer-homology learning prediction of protein-ligand binding affinities—0
May the Force be with You: Unified Force-Centric Pre-Training for 3D Molecular Conformations—0
Meta-QSAR: a large-scale application of meta-learning to drug design and discovery—0
Multilingual Molecular Representation Learning via Contrastive Pre-training—0
MolCAP: Molecular Chemical reActivity pretraining and prompted-finetuning enhanced molecular representation learning—0
MolCPT: Molecule Continuous Prompt Tuning to Generalize Molecular Representation Learning—0
Molecular design method based on novel molecular representation and variational auto-encoder—0
Molecular Joint Representation Learning via Multi-modal Information—0
Molecular Property Prediction by Semantic-invariant Contrastive Learning—0
MolGraph-xLSTM: A graph-based dual-level xLSTM framework with multi-head mixture-of-experts for enhanced molecular representation and interpretability—0
MultiModal-Learning for Predicting Molecular Properties: A Framework Based on Image and Graph Structures—0
Multi-Modal Molecular Representation Learning via Structure Awareness—0
Neural networks and kernel ridge regression for excited states dynamics of CH_2NH_2^+: From single-state to multi-state representations and multi-property machine learning models—0
Persistent Dirac for molecular representation—0
PointGAT: A quantum chemical property prediction model integrating graph attention and 3D geometry—0
Pre-training Transformers for Molecular Property Prediction Using Reaction Prediction—0
Pure Component Property Estimation Framework Using Explainable Machine Learning Methods—0
Reprogramming Language Models for Molecular Representation Learning—0
SMI-Editor: Edit-based SMILES Language Model with Fragment-level Supervision—0
Representation of Molecules via Algebraic Data Types : Advancing Beyond SMILES & SELFIES—0
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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