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molecular representation

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Showing 26–50 of 168 papers

TitleStatusHype
E3STO: Orbital Inspired SE(3)-Equivariant Molecular Representation for Electron Density Prediction—0
FARM: Functional Group-Aware Representations for Small Molecules—0
FineMolTex: Towards Fine-grained Molecular Graph-Text Pre-training—0
Smirk: An Atomically Complete Tokenizer for Molecular Foundation Models—0
Molecular Graph Representation Learning via Structural Similarity InformationCode0
Mayer-homology learning prediction of protein-ligand binding affinities—0
Active Learning of Molecular Data for Task-Specific ObjectivesCode0
Advancing Molecular Machine Learning Representations with Stereoelectronics-Infused Molecular Graphs—0
GNN-SKAN: Harnessing the Power of SwallowKAN to Advance Molecular Representation Learning with GNNs—0
Technical report: Improving the properties of molecules generated by LIMO—0
Improving Performance Prediction of Electrolyte Formulations with Transformer-based Molecular Representation Model—0
GeoMFormer: A General Architecture for Geometric Molecular Representation LearningCode1
Learning Molecular Representation in a CellCode1
Learning Multi-view Molecular Representations with Structured and Unstructured Knowledge—0
MoleculeCLA: Rethinking Molecular Benchmark via Computational Ligand-Target Binding AnalysisCode0
Adapting Differential Molecular Representation with Hierarchical Prompts for Multi-label Property PredictionCode0
SE3Set: Harnessing equivariant hypergraph neural networks for molecular representation learningCode0
Explainable Molecular Property Prediction: Aligning Chemical Concepts with Predictions via Language Models—0
UniCorn: A Unified Contrastive Learning Approach for Multi-view Molecular Representation Learning—0
SubGDiff: A Subgraph Diffusion Model to Improve Molecular Representation LearningCode1
DrugLLM: Open Large Language Model for Few-shot Molecule Generation—0
The Role of Model Architecture and Scale in Predicting Molecular Properties: Insights from Fine-Tuning RoBERTa, BART, and LLaMACode0
Atomas: Hierarchical Alignment on Molecule-Text for Unified Molecule Understanding and GenerationCode1
HiGraphDTI: Hierarchical Graph Representation Learning for Drug-Target Interaction Prediction—0
Active Causal Learning for Decoding Chemical Complexities with Targeted Interventions—0
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