| An adaptive graph learning method for automated molecular interactions and properties predictions | Jun 23, 2022 | Drug DiscoveryGraph Learning | CodeCode Available | 1 | 5 |
| Implicit Convolutional Kernels for Steerable CNNs | Dec 12, 2022 | Molecular Property PredictionPoint Cloud Classification | CodeCode Available | 1 | 5 |
| O-GNN: Incorporating Ring Priors into Molecular Modeling | May 1, 2023 | Drug DesignGraph Regression | CodeCode Available | 1 | 5 |
| CACTUS: Chemistry Agent Connecting Tool-Usage to Science | May 2, 2024 | Molecular Property PredictionPrompt Engineering | CodeCode Available | 1 | 5 |
| Accurate ADMET Prediction with XGBoost | Apr 15, 2022 | Drug DiscoveryMolecular Property Prediction | CodeCode Available | 1 | 5 |
| Can Large Language Models Empower Molecular Property Prediction? | Jul 14, 2023 | Molecular Property PredictionPrediction | CodeCode Available | 1 | 5 |
| Heterogenous Ensemble of Models for Molecular Property Prediction | Nov 20, 2022 | Molecular Property PredictionPrediction | CodeCode Available | 1 | 5 |
| ChemBERTa-2: Fine-Tuning for Molecule’s HIV Replication Inhibition Prediction | Sep 15, 2023 | Molecular Property Prediction | CodeCode Available | 1 | 5 |
| ChemBERTa-2: Towards Chemical Foundation Models | Sep 5, 2022 | Molecular Property PredictionSelf-Supervised Learning | 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 |
| ChemLLM: A Chemical Large Language Model | Feb 10, 2024 | Language ModelingLanguage Modelling | CodeCode Available | 1 | 5 |
| InfoGraph: Unsupervised and Semi-supervised Graph-Level Representation Learning via Mutual Information Maximization | Jul 31, 2019 | Graph ClassificationMolecular Property Prediction | CodeCode Available | 1 | 5 |
| Improving Molecular Representation Learning with Metric Learning-enhanced Optimal Transport | Feb 13, 2022 | Domain AdaptationMetric Learning | CodeCode Available | 1 | 5 |
| MolecularGPT: Open Large Language Model (LLM) for Few-Shot Molecular Property Prediction | Jun 18, 2024 | Drug DiscoveryGraph Neural Network | CodeCode Available | 1 | 5 |
| MoleculeNet: A Benchmark for Molecular Machine Learning | Mar 2, 2017 | BIG-bench Machine Learningimbalanced classification | CodeCode Available | 1 | 5 |
| Learning to Split for Automatic Bias Detection | Apr 28, 2022 | Bias Detectionimage-classification | CodeCode Available | 1 | 5 |
| ASGN: An Active Semi-supervised Graph Neural Network for Molecular Property Prediction | Jul 7, 2020 | Active LearningGraph Neural Network | CodeCode Available | 1 | 5 |
| Lo-Hi: Practical ML Drug Discovery Benchmark | Oct 10, 2023 | Drug DiscoveryMolecular Property Prediction | CodeCode Available | 1 | 5 |
| Artificial Intelligence in Drug Discovery: Applications and Techniques | Jun 9, 2021 | Drug DesignDrug Discovery | CodeCode Available | 1 | 5 |
| 3D-MolT5: Leveraging Discrete Structural Information for Molecule-Text Modeling | Jun 9, 2024 | Molecular Property PredictionMolecule Captioning | CodeCode Available | 1 | 5 |
| Multi-channel learning for integrating structural hierarchies into context-dependent molecular representation | Nov 5, 2023 | Drug DiscoveryMolecular Property Prediction | CodeCode Available | 1 | 5 |
| Generative Pre-Training from Molecules | Sep 16, 2021 | Feature EngineeringGeneral Knowledge | CodeCode Available | 1 | 5 |
| Contrastive Dual-Interaction Graph Neural Network for Molecular Property Prediction | May 4, 2024 | Drug DiscoveryGraph Neural Network | CodeCode Available | 1 | 5 |
| FunQG: Molecular Representation Learning Via Quotient Graphs | Jul 18, 2022 | Molecular Property Predictionmolecular representation | CodeCode Available | 1 | 5 |
| Fine-Tuning Graph Neural Networks via Graph Topology induced Optimal Transport | Mar 20, 2022 | Graph ClassificationGraph Learning | CodeCode Available | 1 | 5 |
| DGL-LifeSci: An Open-Source Toolkit for Deep Learning on Graphs in Life Science | Jun 27, 2021 | Deep LearningMolecular Property Prediction | CodeCode Available | 1 | 5 |
| Assigning Confidence to Molecular Property Prediction | Feb 23, 2021 | Drug DesignMolecular Docking | CodeCode Available | 1 | 5 |
| Few-Shot Graph Learning for Molecular Property Prediction | Feb 16, 2021 | AttributeDrug Discovery | CodeCode Available | 1 | 5 |
| Discovering and Explaining the Representation Bottleneck of Graph Neural Networks from Multi-order Interactions | May 15, 2022 | graph constructionGraph Learning | CodeCode Available | 1 | 5 |
| Graph Attention Networks | Oct 30, 2017 | Document ClassificationGraph Attention | CodeCode Available | 1 | 5 |
| GeomGCL: Geometric Graph Contrastive Learning for Molecular Property Prediction | Sep 24, 2021 | Contrastive LearningData Augmentation | CodeCode Available | 1 | 5 |
| Large-Scale Chemical Language Representations Capture Molecular Structure and Properties | Jun 17, 2021 | Drug DiscoveryMolecular Property Prediction | CodeCode Available | 1 | 5 |
| Comparison of Atom Representations in Graph Neural Networks for Molecular Property Prediction | Nov 23, 2020 | Molecular Property PredictionProperty Prediction | CodeCode Available | 1 | 5 |
| Learning Invariances in Neural Networks | Oct 22, 2020 | image-classificationImage Classification | CodeCode Available | 1 | 5 |
| DropGNN: Random Dropouts Increase the Expressiveness of Graph Neural Networks | Nov 11, 2021 | Graph ClassificationGraph Regression | CodeCode Available | 1 | 5 |
| GPS++: Reviving the Art of Message Passing for Molecular Property Prediction | Feb 6, 2023 | Molecular Property PredictionProperty Prediction | CodeCode Available | 1 | 5 |
| Graph Sampling-based Meta-Learning for Molecular Property Prediction | Jun 29, 2023 | Graph SamplingMeta-Learning | CodeCode Available | 1 | 5 |
| Dual-view Molecule Pre-training | Jun 17, 2021 | Molecular Property PredictionProperty Prediction | CodeCode Available | 1 | 5 |
| Self-Supervised Graph Transformer on Large-Scale Molecular Data | Jun 18, 2020 | Drug DesignMolecular Property Prediction | CodeCode Available | 1 | 5 |
| Graph Self-supervised Learning with Accurate Discrepancy Learning | Feb 7, 2022 | Contrastive LearningLink Prediction | CodeCode Available | 1 | 5 |
| Learning Molecular Representation in a Cell | Jun 17, 2024 | Molecular Property Predictionmolecular representation | CodeCode Available | 1 | 5 |
| E(n) Equivariant Topological Neural Networks | May 24, 2024 | Inductive BiasMolecular Property Prediction | CodeCode Available | 1 | 5 |
| Automated 3D Pre-Training for Molecular Property Prediction | Jun 13, 2023 | Drug DiscoveryGraph Learning | CodeCode Available | 1 | 5 |
| GuacaMol: Benchmarking Models for De Novo Molecular Design | Nov 22, 2018 | BenchmarkingDrug Discovery | CodeCode Available | 1 | 5 |
| Can Large Language Models Understand Molecules? | Jan 5, 2024 | Drug DiscoveryLanguage Modelling | CodeCode Available | 1 | 5 |
| Hierarchical Grammar-Induced Geometry for Data-Efficient Molecular Property Prediction | Sep 4, 2023 | Drug DiscoveryMolecular Property Prediction | CodeCode Available | 1 | 5 |
| Fast Quantum Property Prediction via Deeper 2D and 3D Graph Networks | Jun 16, 2021 | Graph Neural NetworkMolecular Property Prediction | CodeCode Available | 1 | 5 |
| Bayesian Graph Neural Networks for Molecular Property Prediction | Nov 25, 2020 | Molecular Property PredictionPrediction | CodeCode Available | 1 | 5 |
| KPGT: Knowledge-Guided Pre-training of Graph Transformer for Molecular Property Prediction | Jun 2, 2022 | Graph Representation LearningMolecular Property Prediction | CodeCode Available | 1 | 5 |
| FedGraphNN: A Federated Learning System and Benchmark for Graph Neural Networks | Apr 14, 2021 | Federated LearningGraph Neural Network | CodeCode Available | 1 | 5 |
