| Benchmarking Generated Poses: How Rational is Structure-based Drug Design with Generative Models? | Aug 14, 2023 | BenchmarkingDrug Design | CodeCode Available | 1 |
| Accurate Pocket Identification for Binding-Site-Agnostic Docking | Feb 4, 2025 | Blind DockingDrug Design | CodeCode Available | 1 |
| Aligning Target-Aware Molecule Diffusion Models with Exact Energy Optimization | Jul 1, 2024 | AvgDrug Design | CodeCode Available | 1 |
| Binding-Adaptive Diffusion Models for Structure-Based Drug Design | Jan 15, 2024 | AvgDrug Design | CodeCode Available | 1 |
| Graph Diffusion Policy Optimization | Feb 26, 2024 | Drug DesignGraph Generation | CodeCode Available | 1 |
| BioChemInsight: An Open-Source Toolkit for Automated Identification and Recognition of Optical Chemical Structures and Activity Data in Scientific Publications | Apr 12, 2025 | ArticlesDrug Design | CodeCode Available | 1 |
| 3DMolFormer: A Dual-channel Framework for Structure-based Drug Discovery | Feb 7, 2025 | Drug DesignDrug Discovery | CodeCode Available | 1 |
| Learning To Navigate The Synthetically Accessible Chemical Space Using Reinforcement Learning | Apr 26, 2020 | Drug DesignDrug Discovery | CodeCode Available | 1 |
| Geometric Deep Learning for Structure-Based Drug Design: A Survey | Jun 20, 2023 | BenchmarkingDeep Learning | CodeCode Available | 1 |
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| Modeling PROTAC Degradation Activity with Machine Learning | Jun 4, 2024 | Binary ClassificationDrug Design | CodeCode Available | 1 |
| GraphGT: Machine Learning Datasets for Graph Generation and Transformation | Sep 24, 2021 | BIG-bench Machine LearningDrug Design | CodeCode Available | 1 |
| A survey and benchmark of high-dimensional Bayesian optimization of discrete sequences | Jun 7, 2024 | 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 |
| Assigning Confidence to Molecular Property Prediction | Feb 23, 2021 | Drug DesignMolecular Docking | CodeCode Available | 1 |
| Accelerating Bayesian Optimization for Biological Sequence Design with Denoising Autoencoders | Mar 23, 2022 | Bayesian OptimizationDenoising | CodeCode Available | 1 |
| Generating Focussed Molecule Libraries for Drug Discovery with Recurrent Neural Networks | Jan 5, 2017 | Drug DesignDrug Discovery | CodeCode Available | 1 |
| GraphXForm: Graph transformer for computer-aided molecular design | Nov 3, 2024 | Drug DesignDrug Discovery | CodeCode Available | 1 |
| Artificial Intelligence in Drug Discovery: Applications and Techniques | Jun 9, 2021 | Drug DesignDrug Discovery | CodeCode Available | 1 |
| Exploiting Pretrained Biochemical Language Models for Targeted Drug Design | Sep 2, 2022 | Drug Design | CodeCode Available | 1 |
| Equivariant Shape-Conditioned Generation of 3D Molecules for Ligand-Based Drug Design | Oct 6, 2022 | Drug Designvalid | CodeCode Available | 1 |
| Combining Latent Space and Structured Kernels for Bayesian Optimization over Combinatorial Spaces | Nov 1, 2021 | Bayesian OptimizationDrug Design | CodeCode Available | 1 |
| Endowing Protein Language Models with Structural Knowledge | Jan 26, 2024 | Drug DesignLanguage Modeling | 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 |
| FusionDTI: Fine-grained Binding Discovery with Token-level Fusion for Drug-Target Interaction | Jun 3, 2024 | Drug DesignDrug Discovery | CodeCode Available | 1 |
