| Generating Focussed Molecule Libraries for Drug Discovery with Recurrent Neural Networks | Jan 5, 2017 | Drug DesignDrug Discovery | CodeCode Available | 1 |
| Artificial Intelligence in Drug Discovery: Applications and Techniques | Jun 9, 2021 | Drug DesignDrug Discovery | CodeCode Available | 1 |
| GraphXForm: Graph transformer for computer-aided molecular design | Nov 3, 2024 | Drug DesignDrug Discovery | CodeCode Available | 1 |
| Accelerating Bayesian Optimization for Biological Sequence Design with Denoising Autoencoders | Mar 23, 2022 | Bayesian OptimizationDenoising | CodeCode Available | 1 |
| Improving black-box optimization in VAE latent space using decoder uncertainty | Jun 30, 2021 | DecoderDrug Design | CodeCode Available | 1 |
| Assigning Confidence to Molecular Property Prediction | Feb 23, 2021 | Drug DesignMolecular Docking | CodeCode Available | 1 |
| Investigating 3D Atomic Environments for Enhanced QSAR | Oct 24, 2020 | Drug Design | CodeCode Available | 1 |
| CoPRA: Bridging Cross-domain Pretrained Sequence Models with Complex Structures for Protein-RNA Binding Affinity Prediction | Aug 21, 2024 | Drug DesignPrediction | CodeCode Available | 1 |
| CovDocker: Benchmarking Covalent Drug Design with Tasks, Datasets, and Solutions | Jun 26, 2025 | BenchmarkingDrug Design | CodeCode Available | 1 |
| Combining Latent Space and Structured Kernels for Bayesian Optimization over Combinatorial Spaces | Nov 1, 2021 | Bayesian OptimizationDrug Design | CodeCode Available | 1 |
| 3DLinker: An E(3) Equivariant Variational Autoencoder for Molecular Linker Design | May 15, 2022 | Drug Design | CodeCode Available | 1 |
| Geometric Deep Learning for Structure-Based Drug Design: A Survey | Jun 20, 2023 | BenchmarkingDeep Learning | CodeCode Available | 1 |
| A fully differentiable ligand pose optimization framework guided by deep learning and traditional scoring functions | Jun 27, 2022 | Drug Design | CodeCode Available | 1 |
| General Binding Affinity Guidance for Diffusion Models in Structure-Based Drug Design | Jun 24, 2024 | BenchmarkingDrug Design | CodeCode Available | 1 |
| Geometric Representation Condition Improves Equivariant Molecule Generation | Oct 4, 2024 | Drug Designscientific discovery | CodeCode Available | 1 |
| HiGNN: Hierarchical Informative Graph Neural Networks for Molecular Property Prediction Equipped with Feature-Wise Attention | Aug 30, 2022 | Drug DesignDrug Discovery | CodeCode Available | 1 |
| Modeling PROTAC Degradation Activity with Machine Learning | Jun 4, 2024 | Binary ClassificationDrug Design | CodeCode Available | 1 |
| 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 |
| Molecular Contrastive Learning with Chemical Element Knowledge Graph | Dec 1, 2021 | Contrastive LearningDrug Design | CodeCode Available | 1 |
| Exploiting Pretrained Biochemical Language Models for Targeted Drug Design | Sep 2, 2022 | Drug Design | CodeCode Available | 1 |
| Endowing Protein Language Models with Structural Knowledge | Jan 26, 2024 | Drug DesignLanguage Modeling | CodeCode Available | 1 |
| Equivariant Shape-Conditioned Generation of 3D Molecules for Ligand-Based Drug Design | Oct 6, 2022 | Drug Designvalid | CodeCode Available | 1 |
| BInD: Bond and Interaction-generating Diffusion Model for Multi-objective Structure-based Drug Design | May 27, 2024 | 3D Molecule GenerationDrug Design | CodeCode Available | 1 |
| DOCKSTRING: easy molecular docking yields better benchmarks for ligand design | Oct 29, 2021 | Drug DesignDrug Discovery | CodeCode Available | 1 |
| DrugGen: Advancing Drug Discovery with Large Language Models and Reinforcement Learning Feedback | Nov 20, 2024 | Drug DesignDrug Discovery | CodeCode Available | 1 |
