| Context-enriched molecule representations improve few-shot drug discovery | Apr 24, 2023 | Drug DiscoveryFew-Shot Learning | 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 |
| 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 |
| Forward Learning of Graph Neural Networks | Mar 16, 2024 | Drug DiscoveryGraph Learning | CodeCode Available | 1 | 5 |
| FragNet: A Graph Neural Network for Molecular Property Prediction with Four Levels of Interpretability | Oct 16, 2024 | Drug DiscoveryGraph Neural Network | 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 |
| Achieving Robustness to Aleatoric Uncertainty with Heteroscedastic Bayesian Optimisation | Oct 17, 2019 | Bayesian OptimisationDecision Making | 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 |
| An adaptive graph learning method for automated molecular interactions and properties predictions | Jun 23, 2022 | Drug DiscoveryGraph Learning | CodeCode Available | 1 | 5 |
| Gated Graph Sequence Neural Networks | Nov 17, 2015 | Drug DiscoveryGraph Classification | 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 |
| Exploring Chemical Space with Score-based Out-of-distribution Generation | Jun 6, 2022 | Drug Discovery | CodeCode Available | 1 | 5 |
| FABind: Fast and Accurate Protein-Ligand Binding | Oct 10, 2023 | Blind DockingDrug Discovery | 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 |
| DeepGG: a Deep Graph Generator | Jun 7, 2020 | Drug DiscoveryGraph Embedding | 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 |
| DeepGS: Deep Representation Learning of Graphs and Sequences for Drug-Target Binding Affinity Prediction | Mar 31, 2020 | Drug DiscoveryRepresentation Learning | 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 |
| 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 |
| Barlow Twins Deep Neural Network for Advanced 1D Drug-Target Interaction Prediction | Jul 31, 2024 | Drug Discovery | 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 |
| DeepProtein: Deep Learning Library and Benchmark for Protein Sequence Learning | Oct 2, 2024 | Deep LearningDrug Discovery | CodeCode Available | 1 | 5 |
| Geometric Transformers for Protein Interface Contact Prediction | Oct 6, 2021 | Drug DiscoveryPrediction | CodeCode Available | 1 | 5 |
| Deep Surrogate Docking: Accelerating Automated Drug Discovery with Graph Neural Networks | Nov 4, 2022 | Drug Discovery | CodeCode Available | 1 | 5 |
| Comprehensive evaluation of deep and graph learning on drug-drug interactions prediction | Jun 8, 2023 | Drug DiscoveryGraph Learning | CodeCode Available | 1 | 5 |
| ChatGPT-powered Conversational Drug Editing Using Retrieval and Domain Feedback | May 29, 2023 | Decision MakingDrug Discovery | CodeCode Available | 1 | 5 |
| Accelerating Inverse Learning via Intelligent Localization with Exploratory Sampling | Dec 2, 2022 | Drug Discovery | CodeCode Available | 1 | 5 |
| EquiCPI: SE(3)-Equivariant Geometric Deep Learning for Structure-Aware Prediction of Compound-Protein Interactions | Apr 7, 2025 | Drug DiscoveryRe-Ranking | 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 |
| CausalBench: A Large-scale Benchmark for Network Inference from Single-cell Perturbation Data | Oct 31, 2022 | Causal DiscoveryCausal Inference | CodeCode Available | 1 | 5 |
| Can LLMs Convert Graphs to Text-Attributed Graphs? | Dec 13, 2024 | Drug DiscoveryRecommendation Systems | 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 |
| CardioGenAI: A Machine Learning-Based Framework for Re-Engineering Drugs for Reduced hERG Liability | Mar 12, 2024 | Drug 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 |
| Empowering Graph Representation Learning with Test-Time Graph Transformation | Oct 7, 2022 | Drug DiscoveryGraph Representation Learning | CodeCode Available | 1 | 5 |
| EDBench: Large-Scale Electron Density Data for Molecular Modeling | May 14, 2025 | 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 |
| C5T5: Controllable Generation of Organic Molecules with Transformers | Aug 23, 2021 | Drug Discoverymolecular representation | 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 |
| Cell Morphology-Guided Small Molecule Generation with GFlowNets | Aug 9, 2024 | Drug Discovery | 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 |
| Enhancing Uncertainty Quantification in Drug Discovery with Censored Regression Labels | Sep 6, 2024 | Drug Discoveryregression | 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 |
| Benchmark on Drug Target Interaction Modeling from a Structure Perspective | Jul 4, 2024 | BenchmarkingDrug Discovery | CodeCode Available | 1 | 5 |
| Drug–target affinity prediction using graph neural network and contact maps | Jun 1, 2020 | Drug DesignDrug 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 |
| EGR: Equivariant Graph Refinement and Assessment of 3D Protein Complex Structures | May 20, 2022 | Drug DiscoveryGraph Neural Network | CodeCode Available | 1 | 5 |
| A Bayesian Model of Dose-Response for Cancer Drug Studies | Jun 10, 2019 | DenoisingDrug Discovery | CodeCode Available | 1 | 5 |
