| Context-Guided Diffusion for Out-of-Distribution Molecular and Protein Design | Jul 16, 2024 | Drug DiscoveryOut-of-Distribution Generalization | CodeCode Available | 1 | 5 |
| An Open and Large-Scale Dataset for Multi-Modal Climate Change-aware Crop Yield Predictions | Jun 10, 2024 | Deep LearningDrug Discovery | CodeCode Available | 1 | 5 |
| Extrapolative Controlled Sequence Generation via Iterative Refinement | Mar 8, 2023 | AttributeDrug Discovery | CodeCode Available | 1 | 5 |
| An adaptive graph learning method for automated molecular interactions and properties predictions | Jun 23, 2022 | Drug DiscoveryGraph Learning | CodeCode Available | 1 | 5 |
| FragXsiteDTI: Revealing Responsible Segments in Drug-Target Interaction with Transformer-Driven Interpretation | Nov 4, 2023 | BenchmarkingDrug Discovery | CodeCode Available | 1 | 5 |
| Cross-Domain Few-Shot Learning by Representation Fusion | Oct 13, 2020 | Cross-Domain Few-Shotcross-domain few-shot learning | CodeCode Available | 1 | 5 |
| Achieving Robustness to Aleatoric Uncertainty with Heteroscedastic Bayesian Optimisation | Oct 17, 2019 | Bayesian OptimisationDecision Making | CodeCode Available | 1 | 5 |
| FusionDTI: Fine-grained Binding Discovery with Token-level Fusion for Drug-Target Interaction | Jun 3, 2024 | Drug DesignDrug Discovery | CodeCode Available | 1 | 5 |
| A Multi-Grained Symmetric Differential Equation Model for Learning Protein-Ligand Binding Dynamics | Jan 26, 2024 | Drug Discovery | CodeCode Available | 1 | 5 |
| GeneDisco: A Benchmark for Experimental Design in Drug Discovery | Oct 22, 2021 | Active LearningDrug Discovery | CodeCode Available | 1 | 5 |
| Exploring Chemical Space with Score-based Out-of-distribution Generation | Jun 6, 2022 | Drug Discovery | CodeCode Available | 1 | 5 |
| DeepProtein: Deep Learning Library and Benchmark for Protein Sequence Learning | Oct 2, 2024 | Deep LearningDrug Discovery | CodeCode Available | 1 | 5 |
| Agentomics-ML: Autonomous Machine Learning Experimentation Agent for Genomic and Transcriptomic Data | Jun 5, 2025 | Drug DiscoveryLarge Language Model | CodeCode Available | 1 | 5 |
| Deep Graph Convolutional Network and LSTM based approach for predicting drug-target binding affinity | Jan 18, 2022 | Drug Discovery | CodeCode Available | 1 | 5 |
| FABind: Fast and Accurate Protein-Ligand Binding | Oct 10, 2023 | Blind DockingDrug Discovery | CodeCode Available | 1 | 5 |
| Equivariant message passing for the prediction of tensorial properties and molecular spectra | Feb 5, 2021 | Drug Discovery | CodeCode Available | 1 | 5 |
| Deep learning to generate in silico chemical property libraries and candidate molecules for small molecule identification in complex samples | May 21, 2019 | Drug DiscoveryTransfer Learning | CodeCode Available | 1 | 5 |
| Amortized Tree Generation for Bottom-up Synthesis Planning and Synthesizable Molecular Design | Oct 12, 2021 | Drug Discovery | CodeCode Available | 1 | 5 |
| DEEPScreen: high performance drug–target interaction prediction with convolutional neural networks using 2-D structural compound representations | Jan 8, 2020 | Drug DiscoveryMolecular Docking | CodeCode Available | 1 | 5 |
| ChemSpaceAL: An Efficient Active Learning Methodology Applied to Protein-Specific Molecular Generation | Sep 11, 2023 | Active LearningDrug Discovery | CodeCode Available | 1 | 5 |
| Barlow Twins Deep Neural Network for Advanced 1D Drug-Target Interaction Prediction | Jul 31, 2024 | Drug Discovery | CodeCode Available | 1 | 5 |
| Deep Surrogate Docking: Accelerating Automated Drug Discovery with Graph Neural Networks | Nov 4, 2022 | Drug Discovery | CodeCode Available | 1 | 5 |
| EquiPocket: an E(3)-Equivariant Geometric Graph Neural Network for Ligand Binding Site Prediction | Feb 23, 2023 | Drug DiscoveryGraph Neural Network | CodeCode Available | 1 | 5 |
| Accelerating Inverse Learning via Intelligent Localization with Exploratory Sampling | Dec 2, 2022 | Drug Discovery | CodeCode Available | 1 | 5 |
| ChiENN: Embracing Molecular Chirality with Graph Neural Networks | Jul 5, 2023 | Drug DiscoveryMolecular Property Prediction | CodeCode Available | 1 | 5 |
| Evening the Score: Targeting SARS-CoV-2 Protease Inhibition in Graph Generative Models for Therapeutic Candidates | May 7, 2021 | Drug DesignDrug Discovery | CodeCode Available | 1 | 5 |
| Fast and Uncertainty-Aware Directional Message Passing for Non-Equilibrium Molecules | Nov 28, 2020 | Drug DiscoveryUncertainty Quantification | CodeCode Available | 1 | 5 |
| Activity Cliff Prediction: Dataset and Benchmark | Feb 15, 2023 | Drug DiscoveryPrediction | CodeCode Available | 1 | 5 |
| AlphaFold Distillation for Protein Design | Oct 5, 2022 | DiversityDrug Discovery | CodeCode Available | 1 | 5 |
| Causal Network Models of SARS-CoV-2 Expression and Aging to Identify Candidates for Drug Repurposing | Jun 5, 2020 | Drug Discovery | CodeCode Available | 1 | 5 |
| CardioGenAI: A Machine Learning-Based Framework for Re-Engineering Drugs for Reduced hERG Liability | Mar 12, 2024 | Drug Discovery | CodeCode Available | 1 | 5 |
| Accelerating high-throughput virtual screening through molecular pool-based active learning | Dec 13, 2020 | Active LearningBayesian Optimization | CodeCode Available | 1 | 5 |
| CausalBench: A Large-scale Benchmark for Network Inference from Single-cell Perturbation Data | Oct 31, 2022 | Causal DiscoveryCausal Inference | CodeCode Available | 1 | 5 |
| Cell Morphology-Guided Small Molecule Generation with GFlowNets | Aug 9, 2024 | Drug Discovery | CodeCode Available | 1 | 5 |
| End-to-End Differentiable Molecular Mechanics Force Field Construction | Oct 2, 2020 | Computational chemistryDrug Discovery | CodeCode Available | 1 | 5 |
| EGR: Equivariant Graph Refinement and Assessment of 3D Protein Complex Structures | May 20, 2022 | Drug DiscoveryGraph Neural Network | CodeCode Available | 1 | 5 |
| Enhancing Activity Prediction Models in Drug Discovery with the Ability to Understand Human Language | Mar 6, 2023 | Activity PredictionAttribute | CodeCode Available | 1 | 5 |
| Can LLMs Convert Graphs to Text-Attributed Graphs? | Dec 13, 2024 | Drug DiscoveryRecommendation Systems | CodeCode Available | 1 | 5 |
| BioT5: Enriching Cross-modal Integration in Biology with Chemical Knowledge and Natural Language Associations | Oct 11, 2023 | Drug DiscoveryMolecule Captioning | CodeCode Available | 1 | 5 |
| 3D Interaction Geometric Pre-training for Molecular Relational Learning | Dec 4, 2024 | Contrastive LearningDrug Discovery | CodeCode Available | 1 | 5 |
| DTIAM: A unified framework for predicting drug-target interactions, binding affinities and activation/inhibition mechanisms | Dec 23, 2023 | Drug Discovery | CodeCode Available | 1 | 5 |
| Enhancing Uncertainty Quantification in Drug Discovery with Censored Regression Labels | Sep 6, 2024 | Drug Discoveryregression | CodeCode Available | 1 | 5 |
| Benchmark on Drug Target Interaction Modeling from a Structure Perspective | Jul 4, 2024 | BenchmarkingDrug Discovery | CodeCode Available | 1 | 5 |
| A Bayesian Model of Dose-Response for Cancer Drug Studies | Jun 10, 2019 | DenoisingDrug Discovery | CodeCode Available | 1 | 5 |
| Bio-xLSTM: Generative modeling, representation and in-context learning of biological and chemical sequences | Nov 6, 2024 | Drug DiscoveryIn-Context Learning | CodeCode Available | 1 | 5 |
| Best practices for constructing, preparing, and evaluating protein-ligand binding affinity benchmarks | May 13, 2021 | BenchmarkingDrug Discovery | CodeCode Available | 1 | 5 |
| C5T5: Controllable Generation of Organic Molecules with Transformers | Aug 23, 2021 | Drug Discoverymolecular representation | CodeCode Available | 1 | 5 |
| EDBench: Large-Scale Electron Density Data for Molecular Modeling | May 14, 2025 | Drug Discovery | CodeCode Available | 1 | 5 |
| Empowering Graph Representation Learning with Test-Time Graph Transformation | Oct 7, 2022 | Drug DiscoveryGraph Representation Learning | CodeCode Available | 1 | 5 |
| Drug Discovery under Covariate Shift with Domain-Informed Prior Distributions over Functions | Jul 14, 2023 | Domain AdaptationDrug Discovery | CodeCode Available | 1 | 5 |
