generative model for drug discovery
☆64Oct 25, 2025Updated 7 months ago
Alternatives and similar repositories for LIMO
Users that are interested in LIMO are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Implementation of MolSearch paper☆24Sep 9, 2023Updated 2 years ago
- 💊 A 3D Generative Model for Structure-Based Drug Design (NeurIPS 2021)☆205Feb 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 4 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
- Deploy on Railway without the complexity - Free Credits Offer • AdConnect your repo and Railway handles the rest with instant previews. Quickly provision container image services, databases, and storage volumes.
- ☆55Feb 3, 2022Updated 4 years ago
- ☆565Jul 10, 2022Updated 3 years ago
- ☆99Dec 19, 2022Updated 3 years ago
- ☆28Aug 20, 2022Updated 3 years ago
- ☆11Aug 3, 2023Updated 2 years ago
- Code for "Unifying Molecular and Textual Representations via Multi-task Language Modelling" @ ICML 2023☆49Sep 9, 2024Updated last year
- Molecule Optimization via Fragment-based Generative Models☆45Apr 4, 2023Updated 3 years ago
- Official implementation of "Generating 3D Molecules for Target Protein Binding" [ICML2022 Long Presentation]☆112Jul 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 4 years ago
- Bare Metal GPUs on DigitalOcean Gradient AI • AdPurpose-built for serious AI teams training foundational models, running large-scale inference, and pushing the boundaries of what's possible.
- ☆233May 23, 2024Updated 2 years ago
- source code for deppHop☆35Aug 19, 2022Updated 3 years ago
- Multi-Objective Molecule Generation using Interpretable Substructures (ICML 2020)☆170Sep 29, 2022Updated 3 years ago
- ☆62Oct 25, 2022Updated 3 years ago
- Implementation of MoLeR: a generative model of molecular graphs which supports scaffold-constrained generation☆324Jan 4, 2024Updated 2 years ago
- Generative models of chemical data for PaccMann^RL☆13Jun 2, 2023Updated 3 years ago
- Systemic Evolutionary Chemical Space Exploration for Drug Discovery☆93Sep 2, 2025Updated 9 months ago
- Pocket2Mol: Efficient Molecular Sampling Based on 3D Protein Pockets☆403Nov 16, 2023Updated 2 years ago
- Twitter retrosynthesis bot☆13Jul 10, 2022Updated 3 years ago
- GPUs on demand by Runpod - Special Offer Available • AdRun AI, ML, and HPC workloads on powerful cloud GPUs—without limits or wasted spend. Deploy GPUs in under a minute and pay by the second.
- Reinforced dynamics☆52Mar 31, 2025Updated last year
- Hierarchical Generation of Molecular Graphs using Structural Motifs☆438Jun 28, 2022Updated 3 years ago
- ☆35Sep 12, 2022Updated 3 years ago
- Associated Repository for "Translation between Molecules and Natural Language"☆194Sep 15, 2023Updated 2 years ago
- Robust representation of semantically constrained graphs, in particular for molecules in chemistry☆850May 17, 2025Updated last year
- 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"☆31May 29, 2021Updated 5 years ago
- The QED (Quantitative Estimation of Drug-likeness) molecular descriptor to use in combination with RDKit☆14Dec 12, 2022Updated 3 years ago
- Deploy on Railway without the complexity - Free Credits Offer • AdConnect your repo and Railway handles the rest with instant previews. Quickly provision container image services, databases, and storage volumes.
- ☆69May 11, 2022Updated 4 years ago
- Deep generative models of 3D grids for structure-based drug discovery☆238Mar 10, 2023Updated 3 years ago
- Automatic Fragment Linking with Deep Conditional Transformer Neural Networks☆54Feb 27, 2022Updated 4 years ago
- GNN enabled surrogate modeling for chemical docking☆16Nov 3, 2022Updated 3 years 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☆194Dec 17, 2024Updated last year
- ☆29Mar 16, 2023Updated 3 years ago