| Rectified Flow For Structure Based Drug Design | Dec 2, 2024 | AvgDiversity | —Unverified | 0 |
| Re-Dock: Towards Flexible and Realistic Molecular Docking with Diffusion Bridge | Feb 18, 2024 | Drug DesignMolecular Docking | —Unverified | 0 |
| Reimagining Target-Aware Molecular Generation through Retrieval-Enhanced Aligned Diffusion | Jun 17, 2025 | Drug DesignDrug Discovery | —Unverified | 0 |
| REINFORCE-ING Chemical Language Models in Drug Design | Jan 27, 2025 | Drug Design | —Unverified | 0 |
| Multi-Objective De Novo Drug Design with Conditional Graph Generative Model | Jan 18, 2018 | Drug Designvalid | CodeCode Available | 0 |
| Mol-MoE: Training Preference-Guided Routers for Molecule Generation | Feb 8, 2025 | BenchmarkingDrug Design | CodeCode Available | 0 |
| Utilizing Reinforcement Learning for de novo Drug Design | Mar 30, 2023 | DiversityDrug Design | CodeCode Available | 0 |
| N-Gram Graph: Simple Unsupervised Representation for Graphs, with Applications to Molecules | Jun 24, 2018 | Drug DesignGraph Neural Network | CodeCode Available | 0 |
| DeeperBind: Enhancing Prediction of Sequence Specificities of DNA Binding Proteins | Nov 17, 2016 | Drug DesignSpecificity | CodeCode Available | 0 |
| NovoMol: Recurrent Neural Network for Orally Bioavailable Drug Design and Validation on PDGFRα Receptor | Dec 3, 2023 | Drug Design | CodeCode Available | 0 |
| Molecular Graph Contrastive Learning with Line Graph | Jan 15, 2025 | AttributeContrastive Learning | CodeCode Available | 0 |
| Vector Optimization with Gaussian Process Bandits | Dec 3, 2024 | Drug Design | CodeCode Available | 0 |
| Ollivier persistent Ricci curvature (OPRC) based molecular representation for drug design | Nov 20, 2020 | BIG-bench Machine LearningDrug Design | CodeCode Available | 0 |
| From Theory to Therapy: Reframing SBDD Model Evaluation via Practical Metrics | Jun 13, 2024 | Drug DesignDrug Discovery | CodeCode Available | 0 |
| ResAtom System: Protein and Ligand Affinity Prediction Model Based on Deep Learning | Apr 17, 2021 | Drug DesignMolecular Docking | CodeCode Available | 0 |
| DeepAtom: A Framework for Protein-Ligand Binding Affinity Prediction | Dec 1, 2019 | Drug DesignDrug Discovery | CodeCode Available | 0 |
| Rethinking Molecular Design: Integrating Latent Variable and Auto-Regressive Models for Goal Directed Generation | Aug 19, 2024 | Drug DesignStyle Transfer | CodeCode Available | 0 |
| Towards Cross-Modal Text-Molecule Retrieval with Better Modality Alignment | Oct 31, 2024 | Contrastive Learningcross-modal alignment | CodeCode Available | 0 |
| SVSBI: Sequence-based virtual screening of biomolecular interactions | Dec 27, 2022 | Drug DesignDrug Discovery | CodeCode Available | 0 |
| Pathway-Guided Optimization of Deep Generative Molecular Design Models for Cancer Therapy | Nov 5, 2024 | Drug Design | CodeCode Available | 0 |
| A Comparative Analysis of the Ensemble Methods for Drug Design | Dec 11, 2020 | Drug DesignDrug Discovery | CodeCode Available | 0 |
| M2oE: Multimodal Collaborative Expert Peptide Model | Nov 20, 2024 | Drug Designmodel | CodeCode Available | 0 |
| Peptipedia: a comprehensive database for peptide research supported by Assembled predictive models and Data Mining approaches | Jan 28, 2021 | Drug Design | CodeCode Available | 0 |
| Curiosity as a Self-Supervised Method to Improve Exploration in De novo Drug Design | Sep 24, 2023 | DiversityDrug Design | CodeCode Available | 0 |
| Towards Explainable Anticancer Compound Sensitivity Prediction via Multimodal Attention-based Convolutional Encoders | Apr 25, 2019 | Drug DesignPrediction | CodeCode Available | 0 |
