futianfan / reinforced-genetic-algorithm
Structure-based Drug Design; Reinforcement Learning and Genetic Algorithm
☆71Updated last year
Alternatives and similar repositories for reinforced-genetic-algorithm:
Users that are interested in reinforced-genetic-algorithm are comparing it to the libraries listed below
- Fragment-based generative RL with Explorative Experience replay for Drug design (FREED)☆52Updated 2 years ago
- ALL Molecular ML papers from NeurIPS'24.☆49Updated 4 months ago
- A GFlowNet with a chemical synthesis action space.☆47Updated last month
- An E(3) Equivariant Variational Autoencoder for Molecular Linker Design☆47Updated 2 years ago
- Official implementation of "Generating 3D Molecules for Target Protein Binding" [ICML2022 Long Presentation]☆106Updated last year
- DiffHopp: A Graph Diffusion Model for Novel Drug Design via Scaffold Hopping☆32Updated last year
- RL-GraphINVENT is a platform for graph-based targeted molecular generation using graph neural networks and reinforcement learning. RL-Gra…☆73Updated last year
- ☆51Updated 2 years ago
- ☆17Updated last year
- generative model for drug discovery☆59Updated last year
- MCMG_V1☆71Updated 2 years ago
- ☆32Updated last month
- ☆53Updated 3 years ago
- Modern Hopfield Network (MHN) for template relevance prediction☆43Updated last year
- Language models for drug discovery using torchrl☆79Updated 4 months ago
- The implementation of Modof for Molecule Optimization☆27Updated last year
- A novel hybrid method for generating molecules with desired property scores.☆42Updated 3 years ago
- An End-to-End Framework for Molecular Conformation Generation via Bilevel Programming (ICML'21)☆51Updated 3 years ago
- ☆200Updated 10 months ago
- AlphaDrug: Protein Target Specific De Novo Molecular Generation☆39Updated 2 years ago
- NeurIPS 2023 paper: De novo Drug Design using Reinforcement Learning with Multiple GPT Agents☆32Updated 11 months ago
- 🔥 PyTorch implementation of GNINA scoring function for molecular docking☆61Updated 2 weeks ago
- The official codebase of the paper "Chemical language modeling with structured state space sequence models"☆71Updated 7 months ago
- A PyTorch Implementation of "Optimization of Molecules via Deep Reinforcement Learning".☆78Updated 2 years ago
- Implementation of ICLR23 paper "Molecule Generation for Target Protein Binding with Structural Motifs"☆62Updated 11 months ago
- ☆32Updated 3 months ago
- Official implementation of DrugGEN: Target Specific De Novo Design of Drug Candidate Molecules with Graph Transformer-based Generative Ad…☆57Updated last week
- ☆87Updated 2 years ago
- Awesome De novo drugs design papers☆86Updated last year
- RetroBridge: Markov Bridge Model for Retrosynthesis Planning☆29Updated 11 months ago