| 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 |
| Automatically Labeling $200B Life-Saving Datasets: A Large Clinical Trial Outcome Benchmark | Jun 13, 2024 | Drug DiscoveryLarge Language Model | —Unverified | 0 |
| 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 |
| Graph-Based Bidirectional Transformer Decision Threshold Adjustment Algorithm for Class-Imbalanced Molecular Data | Jun 10, 2024 | Drug DiscoverySelf-Supervised Learning | —Unverified | 0 |
| GENIE: Watermarking Graph Neural Networks for Link Prediction | Jun 7, 2024 | Backdoor AttackDrug Discovery | —Unverified | 0 |
| Diffusion Models in De Novo Drug Design | Jun 7, 2024 | Computational chemistryDenoising | —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 |
| Deep asymmetric mixture model for unsupervised cell segmentation | Jun 3, 2024 | Cell SegmentationDrug Discovery | —Unverified | 0 |
| MoFormer: Multi-objective Antimicrobial Peptide Generation Based on Conditional Transformer Joint Multi-modal Fusion Descriptor | Jun 3, 2024 | Drug Discovery | —Unverified | 0 |
| Scaffold Splits Overestimate Virtual Screening Performance | Jun 2, 2024 | BenchmarkingClustering | —Unverified | 0 |
| Adapting Differential Molecular Representation with Hierarchical Prompts for Multi-label Property Prediction | May 29, 2024 | Drug Discoverymolecular representation | CodeCode Available | 0 |
| UniIF: Unified Molecule Inverse Folding | May 29, 2024 | AllDrug Discovery | —Unverified | 0 |
| Multi-level Interaction Modeling for Protein Mutational Effect Prediction | May 28, 2024 | Drug DiscoveryPrediction | —Unverified | 0 |
| Explainable Molecular Property Prediction: Aligning Chemical Concepts with Predictions via Language Models | May 25, 2024 | Drug DiscoveryMolecular Property Prediction | —Unverified | 0 |
| A Cross-Field Fusion Strategy for Drug-Target Interaction Prediction | May 23, 2024 | Drug DiscoveryPrediction | —Unverified | 0 |
| PILOT: Equivariant diffusion for pocket conditioned de novo ligand generation with multi-objective guidance via importance sampling | May 23, 2024 | Drug DesignDrug Discovery | —Unverified | 0 |
| Regressor-free Molecule Generation to Support Drug Response Prediction | May 23, 2024 | Common Sense ReasoningDrug Discovery | —Unverified | 0 |
| QComp: A QSAR-Based Data Completion Framework for Drug Discovery | May 20, 2024 | Decision MakingDrug Discovery | —Unverified | 0 |
| Towards Graph Contrastive Learning: A Survey and Beyond | May 20, 2024 | Contrastive LearningData Augmentation | —Unverified | 0 |
| Guided Multi-objective Generative AI to Enhance Structure-based Drug Design | May 20, 2024 | Drug DesignDrug Discovery | CodeCode Available | 0 |
| Fully Automated OCT-based Tissue Screening System | May 15, 2024 | Drug Discovery | —Unverified | 0 |
| Design Requirements for Human-Centered Graph Neural Network Explanations | May 11, 2024 | Drug DiscoveryGraph Neural Network | —Unverified | 0 |
| DrugLLM: Open Large Language Model for Few-shot Molecule Generation | May 7, 2024 | Drug DesignDrug Discovery | —Unverified | 0 |
| Collaborative Intelligence in Sequential Experiments: A Human-in-the-Loop Framework for Drug Discovery | May 7, 2024 | Decision MakingDrug Discovery | —Unverified | 0 |
| Synthetic Data from Diffusion Models Improve Drug Discovery Prediction | May 6, 2024 | Drug DiscoveryPrediction | —Unverified | 0 |
| Data-Efficient Molecular Generation with Hierarchical Textual Inversion | May 5, 2024 | Drug DiscoveryImage Generation | CodeCode Available | 0 |
| Quality-Weighted Vendi Scores And Their Application To Diverse Experimental Design | May 3, 2024 | Bayesian OptimizationDiversity | CodeCode Available | 0 |
| The Role of Model Architecture and Scale in Predicting Molecular Properties: Insights from Fine-Tuning RoBERTa, BART, and LLaMA | May 2, 2024 | BenchmarkingDrug Discovery | CodeCode Available | 0 |
| Discovering intrinsic multi-compartment pharmacometric models using Physics Informed Neural Networks | Apr 30, 2024 | Drug DiscoveryModel Discovery | —Unverified | 0 |
| Quantifying Nematodes through Images: Datasets, Models, and Baselines of Deep Learning | Apr 30, 2024 | Drug DiscoveryManagement | —Unverified | 0 |
| Leak Proof CMap; a framework for training and evaluation of cell line agnostic L1000 similarity methods | Apr 29, 2024 | BenchmarkingDrug Discovery | CodeCode Available | 0 |
| Bridging the Fairness Divide: Achieving Group and Individual Fairness in Graph Neural Networks | Apr 26, 2024 | Drug DiscoveryFairness | —Unverified | 0 |
| Season combinatorial intervention predictions with Salt & Peper | Apr 25, 2024 | Drug DiscoveryNavigate | —Unverified | 0 |
| FMint: Bridging Human Designed and Data Pretrained Models for Differential Equation Foundation Model | Apr 23, 2024 | Drug DiscoveryIn-Context Learning | CodeCode Available | 0 |
| Accelerating the Generation of Molecular Conformations with Progressive Distillation of Equivariant Latent Diffusion Models | Apr 21, 2024 | Drug Discovery | CodeCode Available | 0 |
| Molecular Docking via Weighted Subgraph Isomorphism on Quantum Annealers | Apr 19, 2024 | Drug DiscoveryMolecular Docking | —Unverified | 0 |
| On the Scalability of GNNs for Molecular Graphs | Apr 17, 2024 | DiversityDrug Discovery | —Unverified | 0 |
| Physical formula enhanced multi-task learning for pharmacokinetics prediction | Apr 16, 2024 | Drug DiscoveryMulti-Task Learning | —Unverified | 0 |
| A Self-feedback Knowledge Elicitation Approach for Chemical Reaction Predictions | Apr 15, 2024 | Chemical Reaction PredictionDrug Discovery | CodeCode Available | 0 |
| Latent Chemical Space Searching for Plug-in Multi-objective Molecule Generation | Apr 10, 2024 | Drug Discovery | —Unverified | 0 |
| GeoDirDock: Guiding Docking Along Geodesic Paths | Apr 9, 2024 | Blind DockingDenoising | —Unverified | 0 |
| Transformers for molecular property prediction: Lessons learned from the past five years | Apr 5, 2024 | Drug DiscoveryMolecular Property Prediction | CodeCode Available | 0 |
| Drug-target interaction prediction by integrating heterogeneous information with mutual attention network | Apr 3, 2024 | Drug DiscoveryGraph Attention | CodeCode Available | 0 |
| AUTODIFF: Autoregressive Diffusion Modeling for Structure-based Drug Design | Apr 2, 2024 | Drug DesignDrug Discovery | —Unverified | 0 |
