Molecule Optimization via Fragment-based Generative Models
☆43Apr 4, 2023Updated 2 years ago
Alternatives and similar repositories for Modof
Users that are interested in Modof are comparing it to the libraries listed below
Sorting:
- The implementation of Modof for Molecule Optimization☆32Sep 21, 2023Updated 2 years ago
- COMA: Efficient Structure-constrained Molecular Generation using Contractive and Margin losses☆18Oct 31, 2023Updated 2 years ago
- Generative RNN for molecule de novo design☆20Jan 21, 2022Updated 4 years ago
- A SMILES-based encoder-decoder architecture for molecular scaffold decoration☆83May 8, 2020Updated 5 years ago
- graph generative model for molecule☆42Dec 17, 2019Updated 6 years ago
- ☆49Oct 8, 2020Updated 5 years ago
- Recurrent Neural Network using randomized SMILES strings to generate molecules☆93Feb 5, 2020Updated 6 years ago
- ☆14Jul 5, 2022Updated 3 years ago
- Automatic Fragment Linking with Deep Conditional Transformer Neural Networks☆55Feb 27, 2022Updated 4 years ago
- ☆22Mar 11, 2023Updated 2 years ago
- Bias-controlled 3D generative framework for structure-based ligand design☆17Nov 2, 2022Updated 3 years ago
- Analyse metabolic stability predictions using SHapley Additive exPlanations.☆11Jul 26, 2023Updated 2 years ago
- Systemic Evolutionary Chemical Space Exploration for Drug Discovery☆86Sep 2, 2025Updated 5 months ago
- ☆25Mar 11, 2022Updated 3 years ago
- Hierarchical template correction for chemical reactions☆20Aug 9, 2024Updated last year
- Code for the paper "A Deep Generative Model for Fragment-Based Molecule Generation" (AISTATS 2020)☆67Nov 13, 2022Updated 3 years ago
- ☆63Oct 25, 2022Updated 3 years ago
- ☆28Mar 16, 2023Updated 2 years ago
- ☆41Nov 10, 2020Updated 5 years ago
- Official implementation of "Generating 3D Molecules for Target Protein Binding" [ICML2022 Long Presentation]☆111Jul 20, 2023Updated 2 years ago
- Structure-based drug design based on Retrieval Augmented Generation☆25Nov 7, 2025Updated 3 months ago
- Repository for MoleGuLAR: Molecule generation using Reinforcement Learning and Alternating Rewards☆24May 18, 2024Updated last year
- Lamarckian Evolutionary Algorithm for de novo Drug Design☆27Mar 3, 2023Updated 2 years ago
- ☆12Dec 10, 2020Updated 5 years ago
- 💊 A 3D Generative Model for Structure-Based Drug Design (NeurIPS 2021)☆201Feb 12, 2023Updated 3 years ago
- RJT-RL: De novo molecular design using a Reversible Junction Tree and Reinforcement Learning☆24Aug 22, 2022Updated 3 years ago
- Implementation of MolSearch paper☆23Sep 9, 2023Updated 2 years ago
- Zero-Shot 3D Drug Design by Sketching and Generating (NeurIPS 2022)☆35Oct 21, 2022Updated 3 years ago
- source code for deppHop☆36Aug 19, 2022Updated 3 years ago
- ☆12Nov 15, 2020Updated 5 years ago
- Supporting Information of Publications☆14Mar 24, 2019Updated 6 years ago
- Code for "De novo molecular design with chemical language models"☆17Nov 10, 2021Updated 4 years ago
- Generative models of chemical data for PaccMann^RL☆13Jun 2, 2023Updated 2 years ago
- Code accompanying the paper "Deep reinforcement learning for multiparameter optimization in de novo drug design"☆71Apr 5, 2021Updated 4 years ago
- benchmarking AI-powered docking methods from the perspective of virtual screening☆32Dec 26, 2024Updated last year
- Improving Structure-Based Virtual Screening with Ensemble Docking and Machine Learning☆27Apr 6, 2022Updated 3 years ago
- Use AutoDock for Ligand-based Virtual Screening☆22Aug 18, 2024Updated last year
- Molecular optimization by capturing chemist’s intuition using the Seq2Seq with attention and the Transformer☆152Mar 16, 2023Updated 2 years ago
- ☆11Oct 1, 2021Updated 4 years ago