| Roughness of molecular property landscapes and its impact on modellability | Jul 19, 2022 | Drug Designregression | CodeCode Available | 0 | 5 |
| BoKDiff: Best-of-K Diffusion Alignment for Target-Specific 3D Molecule Generation | Jan 26, 2025 | 3D Molecule GenerationDrug Design | CodeCode Available | 0 | 5 |
| Protein-Ligand Scoring with Convolutional Neural Networks | Dec 8, 2016 | Drug DesignDrug Discovery | CodeCode Available | 0 | 5 |
| Diff4VS: HIV-inhibiting Molecules Generation with Classifier Guidance Diffusion for Virtual Screening | Jul 20, 2024 | Drug Design | CodeCode Available | 0 | 5 |
| Predicting solvation free energies with an implicit solvent machine learning potential | May 31, 2024 | Drug DesignGraph Neural Network | CodeCode Available | 0 | 5 |
| Peptipedia: a comprehensive database for peptide research supported by Assembled predictive models and Data Mining approaches | Jan 28, 2021 | Drug Design | CodeCode Available | 0 | 5 |
| DeepRLI: A Multi-objective Framework for Universal Protein--Ligand Interaction Prediction | Jan 19, 2024 | Contrastive LearningDrug Design | CodeCode Available | 0 | 5 |
| Deep Reinforcement Learning for De-Novo Drug Design | Nov 29, 2017 | Deep Reinforcement LearningDrug Design | 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 |
| Pathway-Guided Optimization of Deep Generative Molecular Design Models for Cancer Therapy | Nov 5, 2024 | Drug Design | CodeCode Available | 0 | 5 |
| N-Gram Graph: Simple Unsupervised Representation for Graphs, with Applications to Molecules | Jun 24, 2018 | Drug DesignGraph Neural Network | CodeCode Available | 0 | 5 |
| DeeperBind: Enhancing Prediction of Sequence Specificities of DNA Binding Proteins | Nov 17, 2016 | Drug DesignSpecificity | CodeCode Available | 0 | 5 |
| NovoMol: Recurrent Neural Network for Orally Bioavailable Drug Design and Validation on PDGFRα Receptor | Dec 3, 2023 | Drug Design | CodeCode Available | 0 | 5 |
| DeepAtom: A Framework for Protein-Ligand Binding Affinity Prediction | Dec 1, 2019 | Drug DesignDrug Discovery | CodeCode Available | 0 | 5 |
| Mol-MoE: Training Preference-Guided Routers for Molecule Generation | Feb 8, 2025 | BenchmarkingDrug Design | CodeCode Available | 0 | 5 |
| Multi-Objective De Novo Drug Design with Conditional Graph Generative Model | Jan 18, 2018 | Drug Designvalid | CodeCode Available | 0 | 5 |
| Molecular Graph Contrastive Learning with Line Graph | Jan 15, 2025 | AttributeContrastive Learning | CodeCode Available | 0 | 5 |
| CrossBind: Collaborative Cross-Modal Identification of Protein Nucleic-Acid-Binding Residues | Dec 19, 2023 | Contrastive LearningDrug Design | CodeCode Available | 0 | 5 |
| Curiosity as a Self-Supervised Method to Improve Exploration in De novo Drug Design | Sep 24, 2023 | DiversityDrug Design | CodeCode Available | 0 | 5 |
| Critical review of conformational B-cell epitope prediction methods | Jan 10, 2023 | BenchmarkingDrug Design | CodeCode Available | 0 | 5 |
| Assay2Mol: large language model-based drug design using BioAssay context | Jul 16, 2025 | DescriptiveDrug Design | CodeCode Available | 0 | 5 |
| A Deep Generative Model for Fragment-Based Molecule Generation | Feb 28, 2020 | Drug DesignLanguage Modeling | CodeCode Available | 0 | 5 |
| M2oE: Multimodal Collaborative Expert Peptide Model | Nov 20, 2024 | Drug Designmodel | CodeCode Available | 0 | 5 |
| Molecular Representation Learning by Leveraging Chemical Information | Mar 15, 2021 | Drug DesignGraph Property Prediction | CodeCode Available | 0 | 5 |
| Large Language Models for Controllable Multi-property Multi-objective Molecule Optimization | May 29, 2025 | Drug Design | CodeCode Available | 0 | 5 |
