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molecular representation

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Showing 1–50 of 168 papers

TitleStatusHype
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
MolSpectra: Pre-training 3D Molecular Representation with Multi-modal Energy SpectraCode1
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
GDiffRetro: Retrosynthesis Prediction with Dual Graph Enhanced Molecular Representation and Diffusion GenerationCode1
GenMol: A Drug Discovery Generalist with Discrete Diffusion—0
MOL-Mamba: Enhancing Molecular Representation with Structural & Electronic InsightsCode1
SMI-Editor: Edit-based SMILES Language Model with Fragment-level Supervision—0
Tokenizing 3D Molecule Structure with Quantized Spherical Coordinates—0
BAPULM: Binding Affinity Prediction using Language ModelsCode0
Chemical Language Model Linker: blending text and molecules with modular adaptersCode0
Multi-view biomedical foundation models for molecule-target and property predictionCode1
MolMix: A Simple Yet Effective Baseline for Multimodal Molecular Representation LearningCode0
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 KnowledgeCode0
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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