| Recent Developments in GNNs for Drug Discovery | Jun 2, 2025 | Drug DiscoveryMolecular Property Prediction | —Unverified | 0 |
| SOC-DGL: Social Interaction Behavior Inspired Dual Graph Learning Framework for Drug-Target Interaction Identification | Jun 2, 2025 | Drug DiscoveryGraph Learning | CodeCode Available | 0 |
| Bridging Quantum and Classical Computing in Drug Design: Architecture Principles for Improved Molecule Generation | Jun 1, 2025 | Bayesian OptimizationDrug Design | CodeCode Available | 0 |
| Enhancing Drug Discovery: Autoencoder-Based Latent Space Augmentation for Improved Molecular Solubility Prediction using LatMixSol | May 30, 2025 | Drug DiscoveryFeature Compression | —Unverified | 0 |
| Aligning Protein Conformation Ensemble Generation with Physical Feedback | May 30, 2025 | DenoisingDrug Discovery | —Unverified | 0 |
| B-XAIC Dataset: Benchmarking Explainable AI for Graph Neural Networks Using Chemical Data | May 28, 2025 | BenchmarkingDrug Discovery | CodeCode Available | 0 |
| RAGPPI: RAG Benchmark for Protein-Protein Interactions in Drug Discovery | May 28, 2025 | Drug DiscoveryRAG | CodeCode Available | 0 |
| A Graph Completion Method that Jointly Predicts Geometry and Topology Enables Effective Molecule Assembly | May 27, 2025 | DenoisingDrug Design | —Unverified | 0 |
| Beyond Simple Concatenation: Fairly Assessing PLM Architectures for Multi-Chain Protein-Protein Interactions Prediction | May 26, 2025 | Drug Discovery | —Unverified | 0 |
| Transformers in Protein: A Survey | May 26, 2025 | BenchmarkingDrug Discovery | —Unverified | 0 |
| Chemical classification program synthesis using generative artificial intelligence | May 24, 2025 | ClassificationDrug Discovery | —Unverified | 0 |
| Conformal Prediction for Uncertainty Estimation in Drug-Target Interaction Prediction | May 24, 2025 | ClusteringConformal Prediction | —Unverified | 0 |
| Applications of Modular Co-Design for De Novo 3D Molecule Generation | May 23, 2025 | 3D Molecule GenerationDenoising | —Unverified | 0 |
| XMolCap: Advancing Molecular Captioning through Multimodal Fusion and Explainable Graph Neural Networks | May 23, 2025 | Drug DiscoveryMolecule Captioning | CodeCode Available | 0 |
| Can Large Language Models Design Biological Weapons? Evaluating Moremi Bio | May 22, 2025 | Drug Discovery | —Unverified | 0 |
| Beyond Correlation: Towards Causal Large Language Model Agents in Biomedicine | May 22, 2025 | Causal InferenceDrug Discovery | —Unverified | 0 |
| Multi-omic Causal Discovery using Genotypes and Gene Expression | May 21, 2025 | Causal DiscoveryDrug Discovery | —Unverified | 0 |
| iBitter-Stack: A Multi-Representation Ensemble Learning Model for Accurate Bitter Peptide Identification | May 21, 2025 | Drug DiscoveryEnsemble Learning | CodeCode Available | 0 |
| Virtual Cells: Predict, Explain, Discover | May 20, 2025 | Drug Discovery | —Unverified | 0 |
| A Comprehensive Benchmarking Platform for Deep Generative Models in Molecular Design | May 19, 2025 | BenchmarkingDrug Discovery | —Unverified | 0 |
| Active Learning on Synthons for Molecular Design | May 19, 2025 | Active LearningDiversity | —Unverified | 0 |
| AdaptMol: Adaptive Fusion from Sequence String to Topological Structure for Few-shot Drug Discovery | May 17, 2025 | Drug DiscoveryFew-Shot Learning | —Unverified | 0 |
| MolTextNet: A Two-Million Molecule-Text Dataset for Multimodal Molecular Learning | May 15, 2025 | Drug DiscoveryInformativeness | —Unverified | 0 |
| Pharmacophore-Conditioned Diffusion Model for Ligand-Based De Novo Drug Design | May 15, 2025 | Drug DesignDrug Discovery | —Unverified | 0 |
| DynamicDTA: Drug-Target Binding Affinity Prediction Using Dynamic Descriptors and Graph Representation | May 13, 2025 | Drug Discovery | CodeCode Available | 0 |
| PSBench: a large-scale benchmark for estimating the accuracy of protein complex structural models | May 13, 2025 | Drug DiscoveryProtein Design | CodeCode Available | 0 |
| In Silico Prediction and Validation of LmGt Inhibitors Using QSAR and Molecular Docking Approaches | May 12, 2025 | Drug DiscoveryMolecular Docking | —Unverified | 0 |
| COMRECGC: Global Graph Counterfactual Explainer through Common Recourse | May 11, 2025 | Binary Classificationcounterfactual | CodeCode Available | 0 |
| Multi-Modal Molecular Representation Learning via Structure Awareness | May 9, 2025 | Drug Discoverymolecular representation | —Unverified | 0 |
| Leveraging Large Language Models for enzymatic reaction prediction and characterization | May 8, 2025 | Drug DiscoveryIn-Context Learning | CodeCode Available | 0 |
| AutoLoop: a novel autoregressive deep learning method for protein loop prediction with high accuracy | May 6, 2025 | Drug DiscoveryProtein Structure Prediction | —Unverified | 0 |
| Quantum QSAR for drug discovery | May 6, 2025 | Drug Discovery | —Unverified | 0 |
| Enhancing Chemical Reaction and Retrosynthesis Prediction with Large Language Model and Dual-task Learning | May 5, 2025 | Drug DesignDrug Discovery | —Unverified | 0 |
| Leveraging Partial SMILES Validation Scheme for Enhanced Drug Design in Reinforcement Learning Frameworks | May 1, 2025 | Deep Reinforcement LearningDrug Design | —Unverified | 0 |
| Multivariate Conformal Selection | May 1, 2025 | Drug DiscoveryUncertainty Quantification | —Unverified | 0 |
| ProT-GFDM: A Generative Fractional Diffusion Model for Protein Generation | Apr 29, 2025 | Drug DiscoveryProtein Design | —Unverified | 0 |
| Natural Language Processing tools for Pharmaceutical Manufacturing Information Extraction from Patents | Apr 29, 2025 | Drug Discoverynamed-entity-recognition | CodeCode Available | 0 |
| Can AI Agents Design and Implement Drug Discovery Pipelines? | Apr 28, 2025 | AI AgentDrug Discovery | —Unverified | 0 |
| Learning Hierarchical Interaction for Accurate Molecular Property Prediction | Apr 28, 2025 | Drug DiscoveryMolecular Property Prediction | CodeCode Available | 0 |
| Differential Privacy-Driven Framework for Enhancing Heart Disease Prediction | Apr 25, 2025 | Decision MakingDisease Prediction | —Unverified | 0 |
| Combining GCN Structural Learning with LLM Chemical Knowledge for or Enhanced Virtual Screening | Apr 24, 2025 | Computational EfficiencyDrug Design | —Unverified | 0 |
| MetaMolGen: A Neural Graph Motif Generation Model for De Novo Molecular Design | Apr 22, 2025 | Drug DiscoveryMeta-Learning | —Unverified | 0 |
| DrugGen enhances drug discovery with large language models and reinforcement learning | Apr 18, 2025 | Drug DesignDrug Discovery | CodeCode Available | 0 |
| Transfer Learning for Temporal Link Prediction | Apr 15, 2025 | Drug DiscoveryInformativeness | CodeCode Available | 0 |
| AI-guided Antibiotic Discovery Pipeline from Target Selection to Compound Identification | Apr 15, 2025 | Drug DiscoveryGraph Neural Network | —Unverified | 0 |
| Predicting Nanoparticle Effects on Small Biomolecule Functionalities Using the Capability of Scikit-learn and PyTorch: A Case Study on Inhibitors of the DNA Damage-Inducible Transcript 3 (CHOP) | Apr 13, 2025 | Drug Discovery | —Unverified | 0 |
| Scaling Laws of Graph Neural Networks for Atomistic Materials Modeling | Apr 10, 2025 | Drug Discoveryscientific discovery | —Unverified | 0 |
| Mass Balance Approximation of Unfolding Improves Potential-Like Methods for Protein Stability Predictions | Apr 9, 2025 | Drug Discovery | —Unverified | 0 |
| SCORCH2: a generalised heterogeneous consensus model for high-enrichment interaction-based virtual screening | Apr 5, 2025 | Drug Discovery | CodeCode Available | 0 |
| De Novo Molecular Design Enabled by Direct Preference Optimization and Curriculum Learning | Apr 2, 2025 | Drug DiscoveryReinforcement Learning (RL) | —Unverified | 0 |
