| Molecular design method based on novel molecular representation and variational auto-encoder | Feb 20, 2023 | molecular representation | —Unverified | 0 |
| Persistent Dirac for molecular representation | Feb 5, 2023 | Drug Designmolecular representation | —Unverified | 0 |
| Exploring QSAR Models for Activity-Cliff Prediction | Jan 31, 2023 | molecular representationPrediction | CodeCode Available | 1 |
| Task-Agnostic Graph Neural Network Evaluation via Adversarial Collaboration | Jan 27, 2023 | BenchmarkingGraph Classification | CodeCode Available | 0 |
| t-SMILES: A Scalable Fragment-based Molecular Representation Framework for De Novo Molecule Generation | Jan 4, 2023 | Language Modellingmolecular representation | CodeCode Available | 1 |
| MolCPT: Molecule Continuous Prompt Tuning to Generalize Molecular Representation Learning | Dec 20, 2022 | Molecular Property Predictionmolecular representation | —Unverified | 0 |
| Encrypted machine learning of molecular quantum properties | Dec 5, 2022 | Federated Learningmolecular representation | CodeCode Available | 0 |
| BatmanNet: Bi-branch Masked Graph Transformer Autoencoder for Molecular Representation | Nov 25, 2022 | Drug DiscoveryMolecular Property Prediction | CodeCode Available | 0 |
| Molecular Joint Representation Learning via Multi-modal Information | Nov 25, 2022 | Drug DiscoveryGraph Neural Network | —Unverified | 0 |
| A 3D-Shape Similarity-based Contrastive Approach to Molecular Representation Learning | Nov 3, 2022 | Contrastive LearningMolecular Property Prediction | —Unverified | 0 |
| A Systematic Survey of Chemical Pre-trained Models | Oct 29, 2022 | Drug Designmolecular representation | CodeCode Available | 2 |
| Substructure-Atom Cross Attention for Molecular Representation Learning | Oct 15, 2022 | Drug DiscoveryGraph Neural Network | —Unverified | 0 |
| One Transformer Can Understand Both 2D & 3D Molecular Data | Oct 4, 2022 | Graph Regressionmolecular representation | CodeCode Available | 2 |
| Unraveling Key Elements Underlying Molecular Property Prediction: A Systematic Study | Sep 26, 2022 | Drug DiscoveryMolecular Property Prediction | CodeCode Available | 1 |
| Uni-Mol: A Universal 3D Molecular Representation Learning Framework | Sep 8, 2022 | 3D geometry3D Geometry Prediction | CodeCode Available | 0 |
| Semi-Supervised Junction Tree Variational Autoencoder for Molecular Property Prediction | Aug 10, 2022 | Computational chemistryDrug Discovery | CodeCode Available | 1 |
| Energy-Motivated Equivariant Pretraining for 3D Molecular Graphs | Jul 18, 2022 | 3D geometrymolecular representation | CodeCode Available | 1 |
| FunQG: Molecular Representation Learning Via Quotient Graphs | Jul 18, 2022 | Molecular Property Predictionmolecular representation | CodeCode Available | 1 |
| Unified 2D and 3D Pre-Training of Molecular Representations | Jul 14, 2022 | Graph GenerationMolecular Property Prediction | CodeCode Available | 1 |
| Does GNN Pretraining Help Molecular Representation? | Jul 13, 2022 | Drug Discoverymolecular representation | —Unverified | 0 |
| Graph-based Molecular Representation Learning | Jul 8, 2022 | Graph Learningmolecular representation | CodeCode Available | 1 |
| Hyperbolic Molecular Representation Learning for Drug Repositioning | Jul 6, 2022 | molecular representationRepresentation Learning | —Unverified | 0 |
| Pre-training Transformers for Molecular Property Prediction Using Reaction Prediction | Jul 6, 2022 | Drug DiscoveryMolecular Property Prediction | —Unverified | 0 |
| Molecular Geometry Pretraining with SE(3)-Invariant Denoising Distance Matching | Jun 27, 2022 | Denoisingmolecular representation | CodeCode Available | 1 |
| 3D Graph Contrastive Learning for Molecular Property Prediction | May 31, 2022 | Contrastive LearningMolecular Property Prediction | —Unverified | 0 |
