jcathalina / RxitectLinks
A collection of deep reinforcement learning-based & GFlowNet drug molecule generators focused on generation of molecules using Graphs/SELFIES guided by modern retrosynthesis tools to increase synthetic accessibility of de-novo designed drugs.
☆10Updated 3 years ago
Alternatives and similar repositories for Rxitect
Users that are interested in Rxitect are comparing it to the libraries listed below
Sorting:
- ☆33Updated 4 years ago
- Code for "Molecular Hypergraph Grammar with Its Application to Molecular Optimization"☆39Updated last year
- Code for "Biological Sequence Design with GFlowNets", 2022☆76Updated 2 years ago
- Code to reproduce experiments in "Accelerating Bayesian Optimization for Protein Design with Denoising Autoencoders" (Stanton et al 2022)☆72Updated last year
- ☆44Updated 3 years ago
- A PyTorch Implementation of "Optimization of Molecules via Deep Reinforcement Learning".☆80Updated 2 years ago
- ☆11Updated 5 years ago
- Data and models (with prediction scripts) used in publications related to Apollo1060 platform☆64Updated last year
- PyTorch code accompanying the paper "Self-Improved Retrosynthetic Planning" (ICML 2021).☆22Updated 4 years ago
- Source code for ICLR 2021 paper: "Molecule Optimization by Explainable Evolution"☆30Updated 4 years ago
- Official repository for the paper "Improving black-box optimization in VAE latent space using decoder uncertainty" (Pascal Notin, José Mi…☆30Updated 2 years ago
- Reinforcement Learning for Molecular Design Guided by Quantum Mechanics☆127Updated 2 years ago
- Code pipeline for the PaccMann^RL in iScience: https://www.cell.com/iscience/fulltext/S2589-0042(21)00237-6☆33Updated 3 years ago
- Source codes for 'A baseline for reliable molecular prediction models via Bayesian learning'☆29Updated 5 years ago
- Core code for the paper "A Generative Model For Electron Paths" (https://openreview.net/forum?id=r1x4BnCqKX).☆18Updated 6 years ago
- Compressed Graph Representation for Scalable Molecular Graph Generation☆11Updated 5 years ago
- (differentiable) gradient-based optimization on a chemical graph for de novo molecule design/optimization (ICLR 2022)☆31Updated 2 years ago
- ☆50Updated last year
- ☆32Updated 3 years ago
- Fragment-based generative RL with Explorative Experience replay for Drug design (FREED)☆55Updated 3 years ago
- Code to accompany the paper "Constrained Bayesian Optimisation for Automatic Chemical Design" https://pubs.rsc.org/en/content/articlehtml…☆51Updated 3 years ago
- Generative model for molecular distance geometry☆38Updated 2 years ago
- An End-to-End Framework for Molecular Conformation Generation via Bilevel Programming (ICML'21)☆51Updated 4 years ago
- ☆69Updated 3 years ago
- Structure-based Drug Design; Reinforcement Learning and Genetic Algorithm☆76Updated 2 years ago
- Shows some of the ways molecule generation and optimization can go wrong☆17Updated 2 years ago
- Official Implementation of "C5T5: Controllable Generation of Organic Molecules with Transformers"☆24Updated 4 years ago
- Code and data for "NeVAE: A Deep Generative Model for Molecular Graphs", AAAI 2019☆56Updated 6 years ago
- Learning Neural Generative Dynamics for Molecular Conformation Generation (ICLR 2021)☆22Updated 4 years ago
- Code for the ICML 2019 paper 'Conditioning by adaptive sampling for robust design'☆37Updated 4 years ago