| Drug-Target Interaction/Affinity Prediction: Deep Learning Models and Advances Review | Feb 21, 2025 | Drug DiscoveryPrediction | —Unverified | 0 |
| Multilevel classification framework for breast cancer cell selection and its integration with advanced disease models | Feb 21, 2025 | Drug DiscoveryExperimental Design | —Unverified | 0 |
| LIDDIA: Language-based Intelligent Drug Discovery Agent | Feb 19, 2025 | Drug DiscoveryNavigate | —Unverified | 0 |
| FragFM: Hierarchical Framework for Efficient Molecule Generation via Fragment-Level Discrete Flow Matching | Feb 19, 2025 | DiversityDrug Discovery | —Unverified | 0 |
| Mol-LLaMA: Towards General Understanding of Molecules in Large Molecular Language Model | Feb 19, 2025 | Drug DiscoveryGeneral Knowledge | —Unverified | 0 |
| From Abstract to Actionable: Pairwise Shapley Values for Explainable AI | Feb 18, 2025 | Drug DiscoveryFairness | CodeCode Available | 0 |
| UniMatch: Universal Matching from Atom to Task for Few-Shot Drug Discovery | Feb 18, 2025 | Drug DiscoveryFew-Shot Learning | CodeCode Available | 0 |
| E2CB2former: Effecitve and Explainable Transformer for CB2 Receptor Ligand Activity Prediction | Feb 15, 2025 | Activity PredictionDrug Design | —Unverified | 0 |
| Graph-structured Small Molecule Drug Discovery Through Deep Learning: Progress, Challenges, and Opportunities | Feb 13, 2025 | Drug DiscoveryOut-of-Distribution Generalization | —Unverified | 0 |
| From large language models to multimodal AI: A scoping review on the potential of generative AI in medicine | Feb 13, 2025 | DiagnosticDrug Discovery | —Unverified | 0 |
| DiffEx: Explaining a Classifier with Diffusion Models to Identify Microscopic Cellular Variations | Feb 12, 2025 | Drug Discovery | —Unverified | 0 |
| Persistent Sheaf Laplacian Analysis of Protein Flexibility | Feb 12, 2025 | Drug DiscoveryProtein Design | CodeCode Available | 0 |
| NatureLM: Deciphering the Language of Nature for Scientific Discovery | Feb 11, 2025 | Drug DiscoveryRetrosynthesis | —Unverified | 0 |
| Automatic Annotation Augmentation Boosts Translation between Molecules and Natural Language | Feb 10, 2025 | Drug DiscoveryMolecule Captioning | CodeCode Available | 0 |
| DiffNMR2: NMR Guided Sampling Acquisition Through Diffusion Model Uncertainty | Feb 6, 2025 | Drug Discovery | —Unverified | 0 |
| Artificial Intelligence Approaches for Anti-Addiction Drug Discovery | Feb 5, 2025 | Drug Discovery | —Unverified | 0 |
| Docking-Aware Attention: Dynamic Protein Representations through Molecular Context Integration | Feb 3, 2025 | Drug DiscoveryMolecular Docking | —Unverified | 0 |
| Fast Direct: Query-Efficient Online Black-box Guidance for Diffusion-model Target Generation | Feb 2, 2025 | Drug DiscoveryImage Generation | CodeCode Available | 0 |
| Covering Multiple Objectives with a Small Set of Solutions Using Bayesian Optimization | Jan 31, 2025 | Bayesian OptimizationDrug Design | —Unverified | 0 |
| MolGraph-xLSTM: A graph-based dual-level xLSTM framework with multi-head mixture-of-experts for enhanced molecular representation and interpretability | Jan 30, 2025 | Drug DiscoveryMixture-of-Experts | —Unverified | 0 |
| From Data to Action: Charting A Data-Driven Path to Combat Antimicrobial Resistance | Jan 30, 2025 | DenoisingDrug Discovery | —Unverified | 0 |
| ReactEmbed: A Cross-Domain Framework for Protein-Molecule Representation Learning via Biochemical Reaction Networks | Jan 30, 2025 | Contrastive LearningDrug Discovery | CodeCode Available | 0 |
| Perforated Backpropagation: A Neuroscience Inspired Extension to Artificial Neural Networks | Jan 29, 2025 | Drug DiscoveryLanguage Modeling | CodeCode Available | 0 |
| BoKDiff: Best-of-K Diffusion Alignment for Target-Specific 3D Molecule Generation | Jan 26, 2025 | 3D Molecule GenerationDrug Design | CodeCode Available | 0 |
| Inductive-Associative Meta-learning Pipeline with Human Cognitive Patterns for Unseen Drug-Target Interaction Prediction | Jan 26, 2025 | Drug DiscoveryMeta-Learning | CodeCode Available | 0 |
| GraPPI: A Retrieve-Divide-Solve GraphRAG Framework for Large-scale Protein-protein Interaction Exploration | Jan 24, 2025 | Drug DiscoveryRAG | CodeCode Available | 0 |
| Handling Missing Data in Downstream Tasks With Distribution-Preserving Guarantees | Jan 23, 2025 | Drug DiscoveryHandwritten Digit Recognition | —Unverified | 0 |
| LITE: Efficiently Estimating Gaussian Probability of Maximality | Jan 23, 2025 | Bayesian OptimizationDrug Discovery | CodeCode Available | 0 |
| Hallucinations Can Improve Large Language Models in Drug Discovery | Jan 23, 2025 | Drug DiscoveryHallucination | —Unverified | 0 |
| Biomedical Knowledge Graph: A Survey of Domains, Tasks, and Real-World Applications | Jan 20, 2025 | Drug DiscoveryKnowledge Graphs | —Unverified | 0 |
| Computational Protein Science in the Era of Large Language Models (LLMs) | Jan 17, 2025 | Drug DiscoveryProtein Design | —Unverified | 0 |
| Similarity-Quantized Relative Difference Learning for Improved Molecular Activity Prediction | Jan 15, 2025 | Activity PredictionBenchmarking | —Unverified | 0 |
| Symmetry-Aware Generative Modeling through Learned Canonicalization | Jan 14, 2025 | Drug Discovery | —Unverified | 0 |
| Decoding Interpretable Logic Rules from Neural Networks | Jan 14, 2025 | Autonomous DrivingDrug Discovery | —Unverified | 0 |
| AlgoRxplorers | Precision in Mutation: Enhancing Drug Design with Advanced Protein Stability Prediction Tools | Jan 13, 2025 | Drug DesignDrug Discovery | —Unverified | 0 |
| GenMol: A Drug Discovery Generalist with Discrete Diffusion | Jan 10, 2025 | Computational EfficiencyDrug Discovery | —Unverified | 0 |
| Large Language Models for Bioinformatics | Jan 10, 2025 | Domain AdaptationDrug Discovery | —Unverified | 0 |
| Prediction of Binding Affinity for ErbB Inhibitors Using Deep Neural Network Model with Morgan Fingerprints as Features | Jan 9, 2025 | Drug Discovery | —Unverified | 0 |
| On the Adversarial Robustness of Benjamini Hochberg | Jan 6, 2025 | Adversarial RobustnessAnomaly Detection | —Unverified | 0 |
| From thermodynamics to protein design: Diffusion models for biomolecule generation towards autonomous protein engineering | Jan 5, 2025 | DenoisingDrug Discovery | —Unverified | 0 |
| Predicting Novel Functional Roles of Designed Small Biomolecules: An ML Approach Utilizing PubChem Compound and Substance Identifiers (CID-SID ML model) | Jan 4, 2025 | Drug Discovery | CodeCode Available | 0 |
| Multi-modal Contrastive Learning with Negative Sampling Calibration for Phenotypic Drug Discovery | Jan 1, 2025 | Contrastive LearningDrug Discovery | —Unverified | 0 |
| A Deep Subgrouping Framework for Precision Drug Repurposing via Emulating Clinical Trials on Real-world Patient Data | Dec 29, 2024 | Drug Discovery | —Unverified | 0 |
| BioTD: an online database of biotoxins | Dec 28, 2024 | Drug DesignDrug Discovery | —Unverified | 0 |
| AI Model for Predicting Binding Affinity of Antidiabetic Compounds Targeting PPAR | Dec 28, 2024 | Drug DiscoveryMolecular Docking | —Unverified | 0 |
| De Novo Generation of Hit-like Molecules from Gene Expression Profiles via Deep Learning | Dec 27, 2024 | Drug Discoveryvalid | CodeCode Available | 0 |
| ViDTA: Enhanced Drug-Target Affinity Prediction via Virtual Graph Nodes and Attention-based Feature Fusion | Dec 27, 2024 | Drug DiscoveryGraph Neural Network | —Unverified | 0 |
| Learning Cross-Domain Representations for Transferable Drug Perturbations on Single-Cell Transcriptional Responses | Dec 26, 2024 | DecoderDrug Discovery | CodeCode Available | 0 |
| The Jungle of Generative Drug Discovery: Traps, Treasures, and Ways Out | Dec 24, 2024 | BenchmarkingDeep Learning | —Unverified | 0 |
| Learning Disentangled Equivariant Representation for Explicitly Controllable 3D Molecule Generation | Dec 19, 2024 | 3D Molecule GenerationDrug Discovery | —Unverified | 0 |
