| SubGDiff: A Subgraph Diffusion Model to Improve Molecular Representation Learning | May 9, 2024 | DenoisingDrug Discovery | CodeCode Available | 1 | 5 |
| UAlign: Pushing the Limit of Template-free Retrosynthesis Prediction with Unsupervised SMILES Alignment | Mar 25, 2024 | Graph-to-Sequencemolecular representation | CodeCode Available | 1 | 5 |
| ChemBERTa: Large-Scale Self-Supervised Pretraining for Molecular Property Prediction | Oct 19, 2020 | Molecular Property Predictionmolecular representation | CodeCode Available | 1 | 5 |
| Multiresolution Equivariant Graph Variational Autoencoder | Jun 2, 2021 | Graph GenerationImage Generation | CodeCode Available | 1 | 5 |
| Energy-Motivated Equivariant Pretraining for 3D Molecular Graphs | Jul 18, 2022 | 3D geometrymolecular representation | CodeCode Available | 1 | 5 |
| Predictive Chemistry Augmented with Text Retrieval | Dec 8, 2023 | molecular representationRetrieval | CodeCode Available | 1 | 5 |
| GeoMFormer: A General Architecture for Geometric Molecular Representation Learning | Jun 24, 2024 | molecular representationRepresentation Learning | CodeCode Available | 1 | 5 |
| SE3Set: Harnessing equivariant hypergraph neural networks for molecular representation learning | May 26, 2024 | Computational chemistrymolecular representation | CodeCode Available | 0 | 5 |
| Physics-Constrained Predictive Molecular Latent Space Discovery with Graph Scattering Variational Autoencoder | Sep 29, 2020 | Drug Discoverymolecular representation | CodeCode Available | 0 | 5 |
| GeoT: A Geometry-aware Transformer for Reliable Molecular Property Prediction and Chemically Interpretable Representation Learning | Jun 29, 2021 | Molecular Property Predictionmolecular representation | CodeCode Available | 0 | 5 |
| Chemical Language Model Linker: blending text and molecules with modular adapters | Oct 26, 2024 | Language ModelingLanguage Modelling | CodeCode Available | 0 | 5 |
| Multi-View Self-Attention for Interpretable Drug-Target Interaction Prediction | May 1, 2020 | BIG-bench Machine LearningDrug Discovery | CodeCode Available | 0 | 5 |
| MotifPiece: A Data-Driven Approach for Effective Motif Extraction and Molecular Representation Learning | Dec 24, 2023 | molecular representationRepresentation Learning | CodeCode Available | 0 | 5 |
| Adapting Differential Molecular Representation with Hierarchical Prompts for Multi-label Property Prediction | May 29, 2024 | Drug Discoverymolecular representation | CodeCode Available | 0 | 5 |
| MUBen: Benchmarking the Uncertainty of Molecular Representation Models | Jun 14, 2023 | BenchmarkingDrug Discovery | CodeCode Available | 0 | 5 |
| Ollivier persistent Ricci curvature (OPRC) based molecular representation for drug design | Nov 20, 2020 | BIG-bench Machine LearningDrug Design | CodeCode Available | 0 | 5 |
| BatmanNet: Bi-branch Masked Graph Transformer Autoencoder for Molecular Representation | Nov 25, 2022 | Drug DiscoveryMolecular Property Prediction | CodeCode Available | 0 | 5 |
| BAPULM: Binding Affinity Prediction using Language Models | Nov 6, 2024 | Drug Discoverymolecular representation | CodeCode Available | 0 | 5 |
| Active Learning of Molecular Data for Task-Specific Objectives | Aug 20, 2024 | Active LearningGaussian Processes | CodeCode Available | 0 | 5 |
| MoleculeCLA: Rethinking Molecular Benchmark via Computational Ligand-Target Binding Analysis | Jun 13, 2024 | Drug DiscoveryMolecular Property Prediction | CodeCode Available | 0 | 5 |
| 2DNMRGym: An Annotated Experimental Dataset for Atom-Level Molecular Representation Learning in 2D NMR via Surrogate Supervision | May 16, 2025 | molecular representationRepresentation Learning | CodeCode Available | 0 | 5 |
| Encrypted machine learning of molecular quantum properties | Dec 5, 2022 | Federated Learningmolecular representation | CodeCode Available | 0 | 5 |
| MolMix: A Simple Yet Effective Baseline for Multimodal Molecular Representation Learning | Oct 10, 2024 | molecular representationRepresentation Learning | CodeCode Available | 0 | 5 |
| Molecular Graph Representation Learning via Structural Similarity Information | Sep 13, 2024 | Graph Representation Learningmolecular representation | CodeCode Available | 0 | 5 |
| Molecular geometric deep learning | Jun 22, 2023 | Deep LearningMolecular Property Prediction | CodeCode Available | 0 | 5 |
