| MoFormer: Multi-objective Antimicrobial Peptide Generation Based on Conditional Transformer Joint Multi-modal Fusion Descriptor | Jun 3, 2024 | Drug Discovery | —Unverified | 0 |
| FusionDTI: Fine-grained Binding Discovery with Token-level Fusion for Drug-Target Interaction | Jun 3, 2024 | Drug DesignDrug Discovery | CodeCode Available | 1 |
| TAGMol: Target-Aware Gradient-guided Molecule Generation | Jun 3, 2024 | Drug DesignDrug Discovery | CodeCode Available | 1 |
| Deep asymmetric mixture model for unsupervised cell segmentation | Jun 3, 2024 | Cell SegmentationDrug Discovery | —Unverified | 0 |
| Scaffold Splits Overestimate Virtual Screening Performance | Jun 2, 2024 | BenchmarkingClustering | —Unverified | 0 |
| Full-Atom Peptide Design based on Multi-modal Flow Matching | Jun 2, 2024 | Drug Discovery | CodeCode Available | 2 |
| Transition Path Sampling with Improved Off-Policy Training of Diffusion Path Samplers | May 30, 2024 | Drug Discovery | CodeCode Available | 1 |
| 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 |
| Saturn: Sample-efficient Generative Molecular Design using Memory Manipulation | May 27, 2024 | Data AugmentationDrug Discovery | CodeCode Available | 2 |
| BInD: Bond and Interaction-generating Diffusion Model for Multi-objective Structure-based Drug Design | May 27, 2024 | 3D Molecule GenerationDrug Design | CodeCode Available | 1 |
| Explainable Molecular Property Prediction: Aligning Chemical Concepts with Predictions via Language Models | May 25, 2024 | Drug DiscoveryMolecular Property Prediction | —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 |
| Deep Learning for Protein-Ligand Docking: Are We There Yet? | May 23, 2024 | Deep LearningDrug Discovery | CodeCode Available | 3 |
| A Cross-Field Fusion Strategy for Drug-Target Interaction Prediction | May 23, 2024 | Drug DiscoveryPrediction | —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 |
| Guided Multi-objective Generative AI to Enhance Structure-based Drug Design | May 20, 2024 | Drug DesignDrug Discovery | CodeCode Available | 0 |
| Towards Graph Contrastive Learning: A Survey and Beyond | May 20, 2024 | Contrastive LearningData Augmentation | —Unverified | 0 |
| Discrete-state Continuous-time Diffusion for Graph Generation | May 19, 2024 | Drug DiscoveryGraph Generation | CodeCode Available | 1 |
| 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 |
| SubGDiff: A Subgraph Diffusion Model to Improve Molecular Representation Learning | May 9, 2024 | DenoisingDrug Discovery | CodeCode Available | 1 |
| DrugLLM: Open Large Language Model for Few-shot Molecule Generation | May 7, 2024 | Drug DesignDrug Discovery | —Unverified | 0 |
| ACEGEN: Reinforcement learning of generative chemical agents for drug discovery | May 7, 2024 | BenchmarkingDecision Making | CodeCode Available | 3 |
| 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 |
| Contrastive Dual-Interaction Graph Neural Network for Molecular Property Prediction | May 4, 2024 | Drug DiscoveryGraph Neural Network | CodeCode Available | 1 |
| Quality-Weighted Vendi Scores And Their Application To Diverse Experimental Design | May 3, 2024 | Bayesian OptimizationDiversity | CodeCode Available | 0 |
| SynFlowNet: Design of Diverse and Novel Molecules with Synthesis Constraints | May 2, 2024 | DiversityDrug Design | CodeCode Available | 2 |
| 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 |
| REvoLd: Ultra-Large Library Screening with an Evolutionary Algorithm in Rosetta | Apr 26, 2024 | Drug Discovery | CodeCode Available | 3 |
| Season combinatorial intervention predictions with Salt & Peper | Apr 25, 2024 | Drug DiscoveryNavigate | —Unverified | 0 |
| Atomas: Hierarchical Alignment on Molecule-Text for Unified Molecule Understanding and Generation | Apr 23, 2024 | Drug Discoverymolecular representation | CodeCode Available | 1 |
| 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 |
| Masked Autoencoders for Microscopy are Scalable Learners of Cellular Biology | Apr 16, 2024 | Drug DiscoverySelf-Supervised Learning | CodeCode Available | 2 |
| 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 |
