Structure-based Drug Design; Reinforcement Learning and Genetic Algorithm
☆78Jul 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
- ☆97Dec 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 9 months ago
- Virtual machines for every use case on DigitalOcean • AdGet dependable uptime with 99.99% SLA, simple security tools, and predictable monthly pricing with DigitalOcean's virtual machines, called Droplets.
- ☆57Mar 14, 2024Updated 2 years ago
- Fragment-based generative RL with Explorative Experience replay for Drug design (FREED)☆55Apr 18, 2022Updated 3 years ago
- Official Github for "3D Molecular Generative Framework for Interaction-guided Drug Design" (Nature Communications)☆66Jul 2, 2024Updated last year
- ☆231May 23, 2024Updated last year
- Mol-Opt: a toolbox for molecular design☆24Apr 15, 2024Updated last year
- Pocket-Oriented Elaboration of Molecules: application to CDK8 inhibition☆14Dec 30, 2022Updated 3 years ago
- 💊 A 3D Generative Model for Structure-Based Drug Design (NeurIPS 2021)☆201Feb 12, 2023Updated 3 years ago
- ☆12Jul 5, 2024Updated last year
- An Interface-Predicting Language Model for Designing Peptide-Guided Protein Degraders☆16Sep 10, 2024Updated last year
- NordVPN Special Discount Offer • AdSave on top-rated NordVPN 1 or 2-year plans with secure browsing, privacy protection, and support for for all major platforms.
- Pocket2Mol: Efficient Molecular Sampling Based on 3D Protein Pockets☆392Nov 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.☆491Jun 25, 2025Updated 9 months ago
- De Novo Drug Design with RNNs and Transformers☆175Feb 19, 2026Updated last month
- ☆29Aug 24, 2023Updated 2 years ago
- 3D-MCTS: A general structure-based molecule generation method with MCTS.☆45Jun 26, 2024Updated last year
- The QED (Quantitative Estimation of Drug-likeness) molecular descriptor to use in combination with RDKit☆14Dec 12, 2022Updated 3 years ago
- ☆64Mar 11, 2023Updated 3 years ago
- GPU virtual machines on DigitalOcean Gradient AI • AdGet to production fast with high-performance AMD and NVIDIA GPUs you can spin up in seconds. The definition of operational simplicity.
- Official implementation of "Generating 3D Molecules for Target Protein Binding" [ICML2022 Long Presentation]☆111Jul 20, 2023Updated 2 years ago
- ☆371May 24, 2025Updated 10 months ago
- HalluDesign, a hallucination-driven all-atom framework for the iterative co-optimization and co-design of protein sequences and structure…☆71Feb 3, 2026Updated last month
- Novel molecules from a reference shape!☆82Jan 30, 2024Updated 2 years ago
- ☆76Sep 19, 2022Updated 3 years ago
- pythonic interface to virtual screening software☆92Sep 4, 2025Updated 6 months ago
- Code used in the manuscript for De Novo Design of Bioactive Protein Switches☆16May 16, 2019Updated 6 years ago
- An automated scoring function to facilitate and standardize the evaluation of goal-directed generative models for de novo molecular desig…☆228Jan 20, 2026Updated 2 months ago
- ☆28Jun 18, 2023Updated 2 years ago
- 1-Click AI Models by DigitalOcean Gradient • AdDeploy popular AI models on DigitalOcean Gradient GPU virtual machines with just a single click and start building anything your business needs.
- source code for deppHop☆36Aug 19, 2022Updated 3 years ago
- Tree-Invent: A novel molecular generative model constrained with topological tree☆13Jul 26, 2023Updated 2 years ago
- Multi-target de novo molecular generator conditioned on AlphaFold's latent protein embeddings.☆75Mar 27, 2025Updated 11 months ago
- Zero-Shot 3D Drug Design by Sketching and Generating (NeurIPS 2022)☆35Oct 21, 2022Updated 3 years ago
- Metrics for our protein design competitions.☆34Nov 1, 2024Updated last year
- ☆31Aug 28, 2025Updated 6 months ago
- ☆13Jun 7, 2024Updated last year