| GraphGT: Machine Learning Datasets for Graph Generation and Transformation | Sep 24, 2021 | BIG-bench Machine LearningDrug Design | CodeCode Available | 1 |
| DeepPocket: Ligand Binding Site Detection and Segmentation using 3D Convolutional Neural Networks | Aug 10, 2021 | Drug Design | CodeCode Available | 1 |
| Improving black-box optimization in VAE latent space using decoder uncertainty | Jun 30, 2021 | DecoderDrug Design | CodeCode Available | 1 |
| Scientific Language Models for Biomedical Knowledge Base Completion: An Empirical Study | Jun 17, 2021 | Drug DesignKnowledge Base Completion | CodeCode Available | 1 |
| Artificial Intelligence in Drug Discovery: Applications and Techniques | Jun 9, 2021 | Drug DesignDrug Discovery | 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 |
| 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 |
| Multiscale Simulations of Complex Systems by Learning their Effective Dynamics | Jun 24, 2020 | Drug DesignWeather Forecasting | CodeCode Available | 1 |
| We Should at Least Be Able to Design Molecules That Dock Well | Jun 20, 2020 | Drug DesignDrug Discovery | CodeCode Available | 1 |
| A Workflow for Exploring Ligand Dissociation from a Macromolecule: Efficient Random Acceleration Molecular Dynamics Simulation and Interaction Fingerprints Analysis of Ligand Trajectories | Jun 19, 2020 | Drug Design | CodeCode Available | 1 |
| Self-Supervised Graph Transformer on Large-Scale Molecular Data | Jun 18, 2020 | Drug DesignMolecular Property Prediction | CodeCode Available | 1 |
| Sample-Efficient Optimization in the Latent Space of Deep Generative Models via Weighted Retraining | Jun 16, 2020 | Drug DesignMolecular Graph Generation | CodeCode Available | 1 |
| Drug–target affinity prediction using graph neural network and contact maps | Jun 1, 2020 | 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 |
| Accurate Protein Structure Prediction by Embeddings and Deep Learning Representations | Nov 9, 2019 | Deep LearningDrug Design | CodeCode Available | 1 |
| Generating Focussed Molecule Libraries for Drug Discovery with Recurrent Neural Networks | Jan 5, 2017 | Drug DesignDrug Discovery | CodeCode Available | 1 |
| Assay2Mol: large language model-based drug design using BioAssay context | Jul 16, 2025 | DescriptiveDrug Design | CodeCode Available | 0 |
| Diverse Mini-Batch Selection in Reinforcement Learning for Efficient Chemical Exploration in de novo Drug Design | Jun 26, 2025 | Drug DesignDrug Discovery | —Unverified | 0 |
| Active Learning-Guided Seq2Seq Variational Autoencoder for Multi-target Inhibitor Generation | Jun 18, 2025 | Active LearningDiversity | —Unverified | 0 |
| Reimagining Target-Aware Molecular Generation through Retrieval-Enhanced Aligned Diffusion | Jun 17, 2025 | Drug DesignDrug Discovery | —Unverified | 0 |
| Bridging Quantum and Classical Computing in Drug Design: Architecture Principles for Improved Molecule Generation | Jun 1, 2025 | Bayesian OptimizationDrug Design | CodeCode Available | 0 |
| Large Language Models for Controllable Multi-property Multi-objective Molecule Optimization | May 29, 2025 | Drug Design | CodeCode Available | 0 |
| Beyond Chemical QA: Evaluating LLM's Chemical Reasoning with Modular Chemical Operations | May 27, 2025 | Chemical Reaction PredictionDrug Design | —Unverified | 0 |
| A Graph Completion Method that Jointly Predicts Geometry and Topology Enables Effective Molecule Assembly | May 27, 2025 | DenoisingDrug Design | —Unverified | 0 |
