Structure-based Drug Design; Reinforcement Learning and Genetic Algorithm
☆80Jul 17, 2023Updated 2 years ago
Alternatives and similar repositories for reinforced-genetic-algorithm
Users that are interested in reinforced-genetic-algorithm are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Protein Sequence Evolutionary Information Language Model☆14Oct 5, 2023Updated 2 years ago
- ☆99Dec 19, 2022Updated 3 years ago
- MIMOSA: Multi-constraint Molecule Sampling for Molecule Optimization (AAAI 21')☆29Jul 17, 2023Updated 2 years ago
- (differentiable) gradient-based optimization on a chemical graph for de novo molecule design/optimization (ICLR 2022)☆31Jul 17, 2023Updated 2 years ago
- ☆41Jun 3, 2025Updated last year
- Wordpress hosting with auto-scaling - Free Trial Offer • AdFully Managed hosting for WordPress and WooCommerce businesses that need reliable, auto-scalable performance. Cloudways SafeUpdates now available.
- ☆58Mar 14, 2024Updated 2 years ago
- Official Github for "3D Molecular Generative Framework for Interaction-guided Drug Design" (Nature Communications)☆66Jul 2, 2024Updated 2 years ago
- ☆232May 23, 2024Updated 2 years ago
- Fragment-based generative RL with Explorative Experience replay for Drug design (FREED)☆57Apr 18, 2022Updated 4 years ago
- Pocket-Oriented Elaboration of Molecules: application to CDK8 inhibition☆14Dec 30, 2022Updated 3 years ago
- Mol-Opt: a toolbox for molecular design☆24Apr 15, 2024Updated 2 years ago
- 💊 A 3D Generative Model for Structure-Based Drug Design (NeurIPS 2021)☆205Feb 12, 2023Updated 3 years ago
- ☆13Jul 5, 2024Updated 2 years ago
- An Interface-Predicting Language Model for Designing Peptide-Guided Protein Degraders☆16Sep 10, 2024Updated last year
- AI Agents on DigitalOcean Gradient AI Platform • AdBuild production-ready AI agents using customizable tools or access multiple LLMs through a single endpoint. Create custom knowledge bases or connect external data.
- Pocket2Mol: Efficient Molecular Sampling Based on 3D Protein Pockets☆406Nov 16, 2023Updated 2 years ago
- GNN enabled surrogate modeling for chemical docking☆16Nov 3, 2022Updated 3 years ago
- Official implementation of "Equivariant Shape-Conditioned Generation of 3D Molecules for Ligand-Based Drug Design"☆69Dec 6, 2024Updated last year
- A Euclidean diffusion model for structure-based drug design.☆516Jun 25, 2025Updated last year
- De Novo Drug Design with RNNs and Transformers☆186Feb 19, 2026Updated 4 months ago
- 3D-MCTS: A general structure-based molecule generation method with MCTS.☆46Jun 26, 2024Updated 2 years ago
- ☆30Aug 24, 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
- ☆69Mar 11, 2023Updated 3 years ago
- Managed Database hosting by DigitalOcean • AdPostgreSQL, MySQL, MongoDB, Kafka, Valkey, and OpenSearch available. Automatically scale up storage and focus on building your apps.
- Official implementation of "Generating 3D Molecules for Target Protein Binding" [ICML2022 Long Presentation]☆112Jul 20, 2023Updated 2 years ago
- ☆375May 24, 2025Updated last year
- Novel molecules from a reference shape!☆83Jan 30, 2024Updated 2 years ago
- ☆77Sep 19, 2022Updated 3 years ago
- pythonic interface to virtual screening software☆92Sep 4, 2025Updated 10 months ago
- GflowNets, MCMC, Metropolis-Hasting, Gibbs sampling, Metropolis-adjusted Langevin, Inverse Transform Sampling, Acceptance-Rejection Metho…☆85Feb 15, 2023Updated 3 years ago
- HalluDesign, a hallucination-driven all-atom framework for the iterative co-optimization and co-design of protein sequences and structure…☆83Jul 1, 2026Updated last week
- ☆29Jun 18, 2023Updated 3 years ago
- Code used in the manuscript for De Novo Design of Bioactive Protein Switches☆17May 16, 2019Updated 7 years ago
- Wordpress hosting with auto-scaling - Free Trial Offer • AdFully Managed hosting for WordPress and WooCommerce businesses that need reliable, auto-scalable performance. Cloudways SafeUpdates now available.
- source code for deppHop☆36Aug 19, 2022Updated 3 years ago
- An automated scoring function to facilitate and standardize the evaluation of goal-directed generative models for de novo molecular desig…☆243Apr 21, 2026Updated 2 months ago
- A pioneering unified platform designed to systematize and accelerate deep learning research in spectroscopy.☆34Nov 13, 2025Updated 7 months ago
- Tree-Invent: A novel molecular generative model constrained with topological tree☆14Jul 26, 2023Updated 2 years ago
- Multi-target de novo molecular generator conditioned on AlphaFold's latent protein embeddings.☆76Mar 27, 2025Updated last year
- Zero-Shot 3D Drug Design by Sketching and Generating (NeurIPS 2022)☆35Oct 21, 2022Updated 3 years ago
- Metrics for our protein design competitions.☆36Nov 1, 2024Updated last year