generative model for drug discovery
☆64Oct 25, 2025Updated 4 months ago
Alternatives and similar repositories for LIMO
Users that are interested in LIMO are comparing it to the libraries listed below
Sorting:
- 💊 A 3D Generative Model for Structure-Based Drug Design (NeurIPS 2021)☆201Feb 12, 2023Updated 3 years ago
- Molecule Generation and Translation Framework. This is a joint PyTorch implementation of three papers in VAE-based molecule generation an…☆22Jun 8, 2022Updated 3 years ago
- Implementation of MolSearch paper☆23Sep 9, 2023Updated 2 years ago
- iFeatureOmega is a comprehensive platform for generating, analyzing and visualizing more than 170 representations for biological sequence…☆33May 23, 2022Updated 3 years ago
- Code for "Unifying Molecular and Textual Representations via Multi-task Language Modelling" @ ICML 2023☆46Sep 9, 2024Updated last year
- source code for deppHop☆36Aug 19, 2022Updated 3 years ago
- ☆11Aug 3, 2023Updated 2 years ago
- ☆549Jul 10, 2022Updated 3 years ago
- ☆57Feb 3, 2022Updated 4 years ago
- ☆28Aug 20, 2022Updated 3 years ago
- Tools to calculate descriptors from molecular dynamics and it's application to predict drug resistance.☆15Feb 20, 2023Updated 3 years ago
- Molecule Optimization via Fragment-based Generative Models☆43Apr 4, 2023Updated 2 years ago
- Multi-Objective Molecule Generation using Interpretable Substructures (ICML 2020)☆166Sep 29, 2022Updated 3 years ago
- Official implementation of "Generating 3D Molecules for Target Protein Binding" [ICML2022 Long Presentation]☆111Jul 20, 2023Updated 2 years ago
- ☆95Dec 19, 2022Updated 3 years ago
- Twitter retrosynthesis bot☆13Jul 10, 2022Updated 3 years ago
- ☆230May 23, 2024Updated last year
- The official implementation of Energy-Inspired Molecular Conformation Optimization (ICLR 2022)☆36Oct 15, 2022Updated 3 years ago
- Generative models of chemical data for PaccMann^RL☆13Jun 2, 2023Updated 2 years ago
- Pocket2Mol: Efficient Molecular Sampling Based on 3D Protein Pockets☆384Nov 16, 2023Updated 2 years ago
- ☆63Oct 25, 2022Updated 3 years ago
- Source code for ICLR 2021 paper: "Molecule Optimization by Explainable Evolution"☆30May 29, 2021Updated 4 years ago
- ☆28Mar 16, 2023Updated 2 years ago
- Hierarchical Generation of Molecular Graphs using Structural Motifs☆424Jun 28, 2022Updated 3 years ago
- An accurate and efficient protein sequence design approach☆27Mar 16, 2025Updated 11 months ago
- Automatic Fragment Linking with Deep Conditional Transformer Neural Networks☆55Feb 27, 2022Updated 4 years ago
- A novel hybrid method for generating molecules with desired property scores.☆42Oct 26, 2021Updated 4 years ago
- Associated Repository for "Translation between Molecules and Natural Language"☆192Sep 15, 2023Updated 2 years ago
- Implementation of MoLeR: a generative model of molecular graphs which supports scaffold-constrained generation☆317Jan 4, 2024Updated 2 years ago
- The implementation of Modof for Molecule Optimization☆32Sep 21, 2023Updated 2 years ago
- The QED (Quantitative Estimation of Drug-likeness) molecular descriptor to use in combination with RDKit☆14Dec 12, 2022Updated 3 years ago
- This repo contains the collection of codes to find designer interfacial mutations☆17Sep 4, 2023Updated 2 years ago
- Implementation of Torsional Diffusion for Molecular Conformer Generation (NeurIPS 2022)☆281Feb 10, 2024Updated 2 years ago
- Code for "An adaptive graph learning method for automated molecular interactions and properties predictions".☆40Jan 14, 2023Updated 3 years ago
- ☆16Jul 27, 2021Updated 4 years ago
- Reinforced dynamics☆52Mar 31, 2025Updated 11 months ago
- ☆34Sep 12, 2022Updated 3 years ago
- Code for "MGCVAE: Multi-Objective Inverse Design via Molecular Graph Conditional Variational Autoencoder" (https://doi.org/10.1021/acs.jc…☆36Nov 14, 2024Updated last year
- ☆69May 11, 2022Updated 3 years ago