| Towards Evolutionary-based Automated Machine Learning for Small Molecule Pharmacokinetic Prediction | Aug 1, 2024 | AutoMLDrug Discovery | —Unverified | 0 |
| Barlow Twins Deep Neural Network for Advanced 1D Drug-Target Interaction Prediction | Jul 31, 2024 | Drug Discovery | CodeCode Available | 1 |
| Quantum Long Short-Term Memory for Drug Discovery | Jul 29, 2024 | Drug DiscoveryQuantum Machine Learning | —Unverified | 0 |
| Hashing based Contrastive Learning for Virtual Screening | Jul 29, 2024 | Contrastive LearningDrug Discovery | —Unverified | 0 |
| Generative artificial intelligence in dentistry: Current approaches and future challenges | Jul 24, 2024 | Drug DiscoveryText Generation | —Unverified | 0 |
| Exploiting Pre-trained Models for Drug Target Affinity Prediction with Nearest Neighbors | Jul 21, 2024 | Drug DiscoveryPrediction | —Unverified | 0 |
| Achieving Well-Informed Decision-Making in Drug Discovery: A Comprehensive Calibration Study using Neural Network-Based Structure-Activity Models | Jul 19, 2024 | Decision MakingDrug Discovery | CodeCode Available | 0 |
| Directly Optimizing for Synthesizability in Generative Molecular Design using Retrosynthesis Models | Jul 16, 2024 | Drug DiscoveryRetrosynthesis | CodeCode Available | 0 |
| A Hitchhiker's Guide to Deep Chemical Language Processing for Bioactivity Prediction | Jul 16, 2024 | Drug DiscoveryHyperparameter Optimization | —Unverified | 0 |
| Boosting drug-disease association prediction for drug repositioning via dual-feature extraction and cross-dual-domain decoding | Jul 16, 2024 | Drug Discovery | —Unverified | 0 |
| Context-Guided Diffusion for Out-of-Distribution Molecular and Protein Design | Jul 16, 2024 | Drug DiscoveryOut-of-Distribution Generalization | CodeCode Available | 1 |
| Repurformer: Transformers for Repurposing-Aware Molecule Generation | Jul 16, 2024 | DiversityDrug Discovery | —Unverified | 0 |
| On Machine Learning Approaches for Protein-Ligand Binding Affinity Prediction | Jul 15, 2024 | Active LearningBenchmarking | —Unverified | 0 |
| GraphPrint: Extracting Features from 3D Protein Structure for Drug Target Affinity Prediction | Jul 15, 2024 | Drug Discovery | —Unverified | 0 |
| Pre-training with Fractional Denoising to Enhance Molecular Property Prediction | Jul 14, 2024 | DenoisingDrug Discovery | —Unverified | 0 |
| Vision Language Model is NOT All You Need: Augmentation Strategies for Molecule Language Models | Jul 12, 2024 | AllDrug Discovery | CodeCode Available | 1 |
| A deep graph model for the signed interaction prediction in biological network | Jul 10, 2024 | Drug DiscoveryTensor Decomposition | —Unverified | 0 |
| Token-Mol 1.0: Tokenized drug design with large language model | Jul 10, 2024 | Drug DesignDrug Discovery | —Unverified | 0 |
| Accelerating Drug Safety Assessment using Bidirectional-LSTM for SMILES Data | Jul 8, 2024 | Drug Discovery | CodeCode Available | 0 |
| Data-centric challenges with the application and adoption of artificial intelligence for drug discovery | Jul 6, 2024 | Drug DiscoveryUncertainty Quantification | —Unverified | 0 |
| Benchmark on Drug Target Interaction Modeling from a Structure Perspective | Jul 4, 2024 | BenchmarkingDrug Discovery | CodeCode Available | 1 |
| NEBULA: Neural Empirical Bayes Under Latent Representations for Efficient and Controllable Design of Molecular Libraries | Jul 3, 2024 | Drug Discoveryscientific discovery | CodeCode Available | 0 |
| Reinforcement Learning for Sequence Design Leveraging Protein Language Models | Jul 3, 2024 | DiversityDrug Discovery | —Unverified | 0 |
| Leveraging Latent Evolutionary Optimization for Targeted Molecule Generation | Jul 2, 2024 | Drug DesignDrug Discovery | —Unverified | 0 |
| AI-driven Alternative Medicine: A Novel Approach to Drug Discovery and Repurposing | Jul 2, 2024 | Drug Discovery | —Unverified | 0 |
| YZS-model: A Predictive Model for Organic Drug Solubility Based on Graph Convolutional Networks and Transformer-Attention | Jun 27, 2024 | Drug DesignDrug Discovery | CodeCode Available | 0 |
| Enabling Regional Explainability by Automatic and Model-agnostic Rule Extraction | Jun 25, 2024 | Drug Discovery | —Unverified | 0 |
| A Comprehensive Review of Emerging Approaches in Machine Learning for De Novo PROTAC Design | Jun 24, 2024 | Drug DesignDrug Discovery | —Unverified | 0 |
| ^2DFT: A Universal Quantum Chemistry Dataset of Drug-Like Molecules and a Benchmark for Neural Network Potentials | Jun 20, 2024 | Drug DiscoveryMolecular Property Prediction | CodeCode Available | 3 |
| AntibodyFlow: Normalizing Flow Model for Designing Antibody Complementarity-Determining Regions | Jun 19, 2024 | Drug Discoveryvalid | —Unverified | 0 |
| MolecularGPT: Open Large Language Model (LLM) for Few-Shot Molecular Property Prediction | Jun 18, 2024 | Drug DiscoveryGraph Neural Network | CodeCode Available | 1 |
| Geometric-informed GFlowNets for Structure-Based Drug Design | Jun 16, 2024 | Drug DesignDrug Discovery | —Unverified | 0 |
| Automatically Labeling $200B Life-Saving Datasets: A Large Clinical Trial Outcome Benchmark | Jun 13, 2024 | Drug DiscoveryLarge Language Model | —Unverified | 0 |
| MoleculeCLA: Rethinking Molecular Benchmark via Computational Ligand-Target Binding Analysis | Jun 13, 2024 | Drug DiscoveryMolecular Property Prediction | CodeCode Available | 0 |
| Human-level molecular optimization driven by mol-gene evolution | Jun 13, 2024 | Drug DiscoveryQuantization | —Unverified | 0 |
| From Theory to Therapy: Reframing SBDD Model Evaluation via Practical Metrics | Jun 13, 2024 | Drug DesignDrug Discovery | CodeCode Available | 0 |
| Scoreformer: A Surrogate Model For Large-Scale Prediction of Docking Scores | Jun 13, 2024 | Drug DiscoveryGraph Neural Network | —Unverified | 0 |
| MOTIVE: A Drug-Target Interaction Graph For Inductive Link Prediction | Jun 12, 2024 | Drug DiscoveryInductive Link Prediction | CodeCode Available | 1 |
| Entropy-Reinforced Planning with Large Language Models for Drug Discovery | Jun 11, 2024 | Code GenerationDrug Discovery | CodeCode Available | 0 |
| D-GRIL: End-to-End Topological Learning with 2-parameter Persistence | Jun 11, 2024 | Activity PredictionDrug Discovery | CodeCode Available | 0 |
| Tx-LLM: A Large Language Model for Therapeutics | Jun 10, 2024 | Drug DiscoveryLanguage Modeling | —Unverified | 0 |
| An Open and Large-Scale Dataset for Multi-Modal Climate Change-aware Crop Yield Predictions | Jun 10, 2024 | Deep LearningDrug Discovery | CodeCode Available | 1 |
| Graph-Based Bidirectional Transformer Decision Threshold Adjustment Algorithm for Class-Imbalanced Molecular Data | Jun 10, 2024 | Drug DiscoverySelf-Supervised Learning | —Unverified | 0 |
| Smiles2Dock: an open large-scale multi-task dataset for ML-based molecular docking | Jun 9, 2024 | BenchmarkingDrug Discovery | CodeCode Available | 1 |
| Diffusion Models in De Novo Drug Design | Jun 7, 2024 | Computational chemistryDenoising | —Unverified | 0 |
| GENIE: Watermarking Graph Neural Networks for Link Prediction | Jun 7, 2024 | Backdoor AttackDrug Discovery | —Unverified | 0 |
| Benchmarking AlphaFold3's protein-protein complex accuracy and machine learning prediction reliability for binding free energy changes upon mutation | Jun 6, 2024 | BenchmarkingDrug Discovery | —Unverified | 0 |
| BEACON: A Bayesian Optimization Strategy for Novelty Search in Expensive Black-Box Systems | Jun 5, 2024 | Bayesian OptimizationDrug Discovery | —Unverified | 0 |
| Hyperbolic Benchmarking Unveils Network Topology-Feature Relationship in GNN Performance | Jun 4, 2024 | BenchmarkingDrug Discovery | CodeCode Available | 0 |
| Preference Optimization for Molecule Synthesis with Conditional Residual Energy-based Models | Jun 4, 2024 | Drug DiscoveryRetrosynthesis | CodeCode Available | 0 |
