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:
- Implementation of MolSearch paper☆24Sep 9, 2023Updated 2 years ago
- 💊 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
- Code for the paper "Molecule Design by Latent Space Energy-based Modeling and Gradual Distribution Shifting" in UAI 2023☆15Nov 15, 2023Updated 2 years ago
- Tools to calculate descriptors from molecular dynamics and it's application to predict drug resistance.☆15Feb 20, 2023Updated 3 years ago
- ☆57Feb 3, 2022Updated 4 years ago
- ☆554Jul 10, 2022Updated 3 years ago
- ☆97Dec 19, 2022Updated 3 years ago
- ☆28Aug 20, 2022Updated 3 years ago
- ☆11Aug 3, 2023Updated 2 years ago
- Molecule Optimization via Fragment-based Generative Models☆43Apr 4, 2023Updated 2 years ago
- Code for "Unifying Molecular and Textual Representations via Multi-task Language Modelling" @ ICML 2023☆46Sep 9, 2024Updated last year
- Official implementation of "Generating 3D Molecules for Target Protein Binding" [ICML2022 Long Presentation]☆111Jul 20, 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
- ☆230May 23, 2024Updated last year
- source code for deppHop☆36Aug 19, 2022Updated 3 years ago
- Multi-Objective Molecule Generation using Interpretable Substructures (ICML 2020)☆167Sep 29, 2022Updated 3 years ago
- Implementation of MoLeR: a generative model of molecular graphs which supports scaffold-constrained generation☆319Jan 4, 2024Updated 2 years ago
- ☆63Oct 25, 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☆392Nov 16, 2023Updated 2 years ago
- Twitter retrosynthesis bot☆13Jul 10, 2022Updated 3 years ago
- Hierarchical Generation of Molecular Graphs using Structural Motifs☆427Jun 28, 2022Updated 3 years ago
- Reinforced dynamics☆52Mar 31, 2025Updated 11 months ago
- ☆35Sep 12, 2022Updated 3 years ago
- Associated Repository for "Translation between Molecules and Natural Language"☆193Sep 15, 2023Updated 2 years ago
- Robust representation of semantically constrained graphs, in particular for molecules in chemistry☆836May 17, 2025Updated 10 months ago
- The official implementation of Energy-Inspired Molecular Conformation Optimization (ICLR 2022)☆36Oct 15, 2022Updated 3 years ago
- Fragment Graphical Variational AutoEncoding for Screening and Generating Molecules☆14Nov 21, 2022Updated 3 years ago
- Source code for ICLR 2021 paper: "Molecule Optimization by Explainable Evolution"☆30May 29, 2021Updated 4 years ago
- The QED (Quantitative Estimation of Drug-likeness) molecular descriptor to use in combination with RDKit☆14Dec 12, 2022Updated 3 years ago
- Deep generative models of 3D grids for structure-based drug discovery☆235Mar 10, 2023Updated 3 years ago
- ☆69May 11, 2022Updated 3 years ago
- Automatic Fragment Linking with Deep Conditional Transformer Neural Networks☆55Feb 27, 2022Updated 4 years ago
- GNN enabled surrogate modeling for chemical docking☆16Nov 3, 2022Updated 3 years ago
- Systemic Evolutionary Chemical Space Exploration for Drug Discovery☆87Sep 2, 2025Updated 6 months ago
- This repo contains the collection of codes to find designer interfacial mutations☆17Sep 4, 2023Updated 2 years ago
- [ICLR 2024] Domain-Agnostic Molecular Generation with Chemical Feedback☆187Dec 17, 2024Updated last year
- ☆28Mar 16, 2023Updated 3 years ago