| ImmunoLingo: Linguistics-based formalization of the antibody language | Sep 26, 2022 | Drug DesignSpecificity | —Unverified | 0 | 0 |
| Improving Molecular Graph Generation with Flow Matching and Optimal Transport | Nov 8, 2024 | Drug DesignGraph Generation | —Unverified | 0 | 0 |
| Improving Targeted Molecule Generation through Language Model Fine-Tuning Via Reinforcement Learning | May 10, 2024 | Drug DesignLanguage Modeling | —Unverified | 0 | 0 |
| Infinite Physical Monkey: Do Deep Learning Methods Really Perform Better in Conformation Generation? | Mar 8, 2023 | Drug DesignDrug Discovery | —Unverified | 0 | 0 |
| In Silico Approaches to Deliver Better Antibodies by Design: The Past, the Present and the Future | May 12, 2023 | Drug Design | —Unverified | 0 | 0 |
| Integrating Protein Dynamics into Structure-Based Drug Design via Full-Atom Stochastic Flows | Mar 6, 2025 | Drug DesignDrug Discovery | —Unverified | 0 | 0 |
| InteractionNet: Modeling and Explaining of Noncovalent Protein-Ligand Interactions with Noncovalent Graph Neural Network and Layer-Wise Relevance Propagation | May 12, 2020 | Drug DesignGraph Neural Network | —Unverified | 0 | 0 |
| Interactivity: the missing link between virtual reality technology and drug discovery pipelines | Feb 8, 2022 | Drug DesignDrug Discovery | —Unverified | 0 | 0 |
| Interpretable Multimodal Learning for Tumor Protein-Metal Binding: Progress, Challenges, and Perspectives | Apr 4, 2025 | Drug Design | —Unverified | 0 | 0 |
| Exploring Data-Driven Chemical SMILES Tokenization Approaches to Identify Key Protein-Ligand Binding Moieties | Oct 26, 2022 | Drug DesignDrug Discovery | —Unverified | 0 | 0 |
| Inverted repeats in coronavirus SARS-CoV-2 genome and implications in evolution | Nov 24, 2020 | Drug Design | —Unverified | 0 | 0 |
| Knowledge-aware contrastive heterogeneous molecular graph learning | Feb 17, 2025 | BenchmarkingContrastive Learning | —Unverified | 0 | 0 |
| Knowledge-based machine learning methods for macromolecular 3D structure prediction | Dec 13, 2016 | BIG-bench Machine LearningDrug Design | —Unverified | 0 | 0 |
| Knowledge graph-enhanced molecular contrastive learning with functional prompt | May 4, 2023 | Contrastive LearningDrug Design | —Unverified | 0 | 0 |
| Knowledge Guided Geometric Editing for Unsupervised Drug Design | Sep 29, 2021 | Drug Design | —Unverified | 0 | 0 |
| Language models in molecular discovery | Sep 28, 2023 | ChatbotComputational chemistry | —Unverified | 0 | 0 |
| Lattice Protein Folding with Variational Annealing | Feb 28, 2025 | Combinatorial OptimizationDrug Design | —Unverified | 0 | 0 |
| Learning of signaling networks: molecular mechanisms | Jan 31, 2020 | Drug Design | —Unverified | 0 | 0 |
| Learning Protein Dynamics with Metastable Switching Systems | Oct 5, 2016 | Drug Design | —Unverified | 0 | 0 |
| Learning to design drug-like molecules in three-dimensional space using deep generative models | Apr 17, 2021 | Drug Designvalid | —Unverified | 0 | 0 |
| Learning to Search for Fast Maximum Common Subgraph Detection | Jan 1, 2021 | Cloud ComputingDrug Design | —Unverified | 0 | 0 |
| Learning to SMILE(S) | Feb 19, 2016 | Activity PredictionDrug Design | —Unverified | 0 | 0 |
| Leveraging Active Subspaces to Capture Epistemic Model Uncertainty in Deep Generative Models for Molecular Design | Apr 30, 2024 | Bayesian InferenceDiversity | —Unverified | 0 | 0 |
| Leveraging Latent Evolutionary Optimization for Targeted Molecule Generation | Jul 2, 2024 | Drug DesignDrug Discovery | —Unverified | 0 | 0 |
| Leveraging Partial SMILES Validation Scheme for Enhanced Drug Design in Reinforcement Learning Frameworks | May 1, 2025 | Deep Reinforcement LearningDrug Design | —Unverified | 0 | 0 |