{"total":31,"rows":[{"id":"2303.03543","title":"3D Equivariant Diffusion for Target-Aware Molecule Generation and Affinity Prediction","created":"2023-03-06","cited_by_count":177,"area":null},{"id":"2203.10446","title":"A 3D Generative Model for Structure-Based Drug Design","created":"2022-03-20","cited_by_count":149,"area":null},{"id":"2107.12375","title":"Geometric Deep Learning on Molecular Representations","created":"2021-07-26","cited_by_count":113,"area":null},{"id":"2401.10334","title":"DrugAssist: A Large Language Model for Molecule Optimization","created":"2023-12-28","cited_by_count":59,"area":null},{"id":"2106.15098","title":"Molecule Generation by Principal Subgraph Mining and Assembling","created":"2021-06-29","cited_by_count":54,"area":null},{"id":"2404.12141","title":"MolCRAFT: Structure-Based Drug Design in Continuous Parameter Space","created":"2024-04-18","cited_by_count":48,"area":null},{"id":"2306.13769","title":"Functional-Group-Based Diffusion for Pocket-Specific Molecule Generation and Elaboration","created":"2023-05-30","cited_by_count":30,"area":null},{"id":"2310.02902","title":"Searching for High-Value Molecules Using Reinforcement Learning and Transformers","created":"2023-10-04","cited_by_count":18,"area":null},{"id":"2305.10133","title":"Generation of 3D Molecules in Pockets via Language Model","created":"2023-05-17","cited_by_count":13,"area":null},{"id":"2406.01650","title":"TAGMol: Target-Aware Gradient-guided Molecule Generation","created":"2024-06-03","cited_by_count":12,"area":null},{"id":"2303.00313","title":"Deep Learning Methods for Small Molecule Drug Discovery: A Survey","created":"2023-03-01","cited_by_count":10,"area":null},{"id":"2105.05278","title":"Polygrammar: Grammar for Digital Polymer Representation and Generation","created":"2021-05-05","cited_by_count":8,"area":null},{"id":"2309.05853","title":"ChemSpaceAL: An Efficient Active Learning Methodology Applied to Protein-Specific Molecular Generation","created":"2023-09-11","cited_by_count":8,"area":null},{"id":"2403.07179","title":"3M-Diffusion: Latent Multi-Modal Diffusion for Language-Guided Molecular Structure Generation","created":"2024-03-11","cited_by_count":8,"area":null},{"id":"2411.01667","title":"GraphXForm: Graph transformer for computer-aided molecular design","created":"2024-11-03","cited_by_count":6,"area":null},{"id":"2411.13280","title":"Empower Structure-Based Molecule Optimization with Gradient Guided Bayesian Flow Networks","created":"2024-11-20","cited_by_count":6,"area":null},{"id":"2210.12458","title":"Faster and more diverse de novo molecular optimization with double-loop reinforcement learning using augmented SMILES","created":"2022-10-22","cited_by_count":5,"area":null},{"id":"2301.02665","title":"Discovery of structure-property relations for molecules via hypothesis-driven active learning over the chemical space","created":"2023-01-06","cited_by_count":5,"area":null},{"id":"2303.08272","title":"Automated patent extraction powers generative modeling in focused chemical spaces","created":"2023-03-14","cited_by_count":4,"area":null},{"id":"2304.05498","title":"GraphGANFed: A Federated Generative Framework for Graph-Structured Molecules Towards Efficient Drug Discovery","created":"2023-04-11","cited_by_count":4,"area":null},{"id":"2302.05847","title":"3D Molecular Generation via Virtual Dynamics","created":"2023-02-12","cited_by_count":3,"area":null},{"id":"2308.08561","title":"Implementation of The Future of Drug Discovery: QuantumBased Machine Learning Simulation (QMLS)","created":"2023-08-14","cited_by_count":2,"area":null},{"id":"2508.05411","title":"MolSnap: Snap-Fast Molecular Generation with Latent Variational Mean Flow","created":"2025-08-07","cited_by_count":2,"area":null},{"id":"2112.00905","title":"HelixMO: Sample-Efficient Molecular Optimization in Scene-Sensitive Latent Space","created":"2021-11-30","cited_by_count":1,"area":null},{"id":"2302.01435","title":"Target specific peptide design using latent space approximate trajectory collector","created":"2023-02-02","cited_by_count":1,"area":null},{"id":"2210.08749","title":"A Transformer-based Generative Model for De Novo Molecular Design","created":"2022-10-17","cited_by_count":0,"area":null},{"id":"2306.01683","title":"Balancing Exploration and Exploitation: Disentangled $\\beta$-CVAE in De Novo Drug Design","created":"2023-06-02","cited_by_count":0,"area":null},{"id":"2403.07632","title":"CardioGenAI: A Machine Learning-Based Framework for Re-Engineering Drugs for Reduced hERG Liability","created":"2024-03-12","cited_by_count":0,"area":null},{"id":"2409.00046","title":"Rethinking Molecular Design: Integrating Latent Variable and Auto-Regressive Models for Goal Directed Generation","created":"2024-08-19","cited_by_count":0,"area":null},{"id":"2509.00684","title":"Valid Property-Enhanced Contrastive Learning for Targeted Optimization & Resampling for Novel Drug Design","created":"2025-08-31","cited_by_count":0,"area":null},{"id":"2511.12489","title":"SculptDrug : A Spatial Condition-Aware Bayesian Flow Model for Structure-based Drug Design","created":"2025-11-16","cited_by_count":0,"area":null}],"next_cursor":null}