Multi-Objective Molecule Generation using Interpretable Substructures (ICML 2020)
☆167Sep 29, 2022Updated 3 years ago
Alternatives and similar repositories for multiobj-rationale
Users that are interested in multiobj-rationale are comparing it to the libraries listed below
Sorting:
- Hierarchical Generation of Molecular Graphs using Structural Motifs☆427Jun 28, 2022Updated 3 years ago
- Molecular De Novo design using Recurrent Neural Networks and Reinforcement Learning☆334Jul 20, 2021Updated 4 years ago
- Junction Tree Variational Autoencoder for Molecular Graph Generation (ICML 2018)☆548Dec 1, 2022Updated 3 years ago
- Molecule Optimization via Fragment-based Generative Models☆43Apr 4, 2023Updated 2 years ago
- Learning Multimodal Graph-to-Graph Translation for Molecular Optimization (ICLR 2019)☆150Jan 29, 2019Updated 7 years ago
- Molecular Sets (MOSES): A Benchmarking Platform for Molecular Generation Models☆959Jul 8, 2024Updated last year
- De Novo Drug Design by Iterative Multi-Objective Deep Reinforcement Learning with graph-based Molecular Quality Assessment☆14Mar 20, 2023Updated 3 years ago
- Code for "Multi-Objective De Novo Drug Design with Conditional Graph Generative Model" (https://arxiv.org/abs/1801.07299)☆138Dec 7, 2018Updated 7 years ago
- Icolos: A workflow manager for structure based post-processing of de novo generated small molecules☆58Mar 16, 2023Updated 3 years ago
- ☆49Oct 8, 2020Updated 5 years ago
- ☆28Mar 16, 2023Updated 3 years ago
- ☆42Nov 10, 2020Updated 5 years ago
- Benchmarks for generative chemistry☆504Feb 11, 2024Updated 2 years ago
- Molecular optimization by capturing chemist’s intuition using the Seq2Seq with attention and the Transformer☆152Mar 16, 2023Updated 3 years ago
- ☆45Oct 30, 2022Updated 3 years ago
- Graph neural networks for molecular design.☆380Mar 11, 2023Updated 3 years ago
- Pocket2Mol: Efficient Molecular Sampling Based on 3D Protein Pockets☆392Nov 16, 2023Updated 2 years ago
- Source code for ICLR 2021 paper: "Molecule Optimization by Explainable Evolution"☆30May 29, 2021Updated 4 years ago
- Automatic Fragment Linking with Deep Conditional Transformer Neural Networks☆55Feb 27, 2022Updated 4 years ago
- A Euclidean diffusion model for structure-based drug design.☆491Jun 25, 2025Updated 8 months ago
- ☆166Mar 14, 2024Updated 2 years ago
- 💊 A 3D Generative Model for Structure-Based Drug Design (NeurIPS 2021)☆201Feb 12, 2023Updated 3 years ago
- Bias-controlled 3D generative framework for structure-based ligand design☆17Nov 2, 2022Updated 3 years ago
- DockStream: A Docking Wrapper to Enhance De Novo Molecular Design☆130Mar 16, 2023Updated 3 years ago
- Official implementation of "Generating 3D Molecules for Target Protein Binding" [ICML2022 Long Presentation]☆111Jul 20, 2023Updated 2 years ago
- generative model for drug discovery☆64Oct 25, 2025Updated 4 months ago
- EquiBind: geometric deep learning for fast predictions of the 3D structure in which a small molecule binds to a protein☆541Feb 19, 2025Updated last year
- Message Passing Neural Networks for Molecule Property Prediction☆2,291Feb 24, 2026Updated 3 weeks ago
- Protein-compound affinity prediction through unified RNN-CNN☆153Jul 19, 2024Updated last year
- Code for the paper: Augmenting genetic algorithms with deep neural networks for exploring the chemical space☆118Jul 9, 2021Updated 4 years ago
- ☆230May 23, 2024Updated last year
- A package to identify matched molecular pairs and use them to predict property changes.☆277Jan 25, 2026Updated last month
- Message Passing Neural Networks for Molecule Property Prediction☆25May 16, 2020Updated 5 years ago
- Implementation of DiffDock-PP: Rigid Protein-Protein Docking with Diffusion Models in PyTorch (ICLR 2023 - MLDD Workshop)☆232Dec 29, 2023Updated 2 years ago
- Zero-Shot 3D Drug Design by Sketching and Generating (NeurIPS 2022)☆35Oct 21, 2022Updated 3 years ago
- ☆14Dec 29, 2022Updated 3 years ago
- The implementation of Modof for Molecule Optimization☆32Sep 21, 2023Updated 2 years ago
- A tensorflow.keras generative neural network for de novo drug design, first-authored in Nature Machine Intelligence while working at Astr…☆189Dec 5, 2025Updated 3 months ago
- Implementation of MolSearch paper☆24Sep 9, 2023Updated 2 years ago