Alternatives and similar repositories for Rxitect

Users that are interested in Rxitect are comparing it to the libraries listed below

• sungsoo-ahn / genetic-expert-guided-learning
  ☆34Updated 4 years ago
• MJ10 / BioSeq-GFN-AL
  Code for "Biological Sequence Design with GFlowNets", 2022
  ☆74Updated 2 years ago
• ibm-research-tokyo / graph_grammar
  Code for "Molecular Hypergraph Grammar with Its Application to Molecular Optimization"
  ☆39Updated 7 months ago
• samuelstanton / lambo
  Code to reproduce experiments in "Accelerating Bayesian Optimization for Protein Design with Denoising Autoencoders" (Stanton et al 2022)
  ☆71Updated last year
• aksub99 / MolDQN-pytorch
  A PyTorch Implementation of "Optimization of Molecules via Deep Reinforcement Learning".
  ☆80Updated 2 years ago
• cambridge-mlg / weighted-retraining
  ☆44Updated 2 years ago
• pascalnotin / uncertainty_guided_optimization
  Official repository for the paper "Improving black-box optimization in VAE latent space using decoder uncertainty" (Pascal Notin, José Mi…
  ☆31Updated last year
• 99andBeyond / Apollo1060
  Data and models (with prediction scripts) used in publications related to Apollo1060 platform
  ☆64Updated last year
• binghong-ml / MolEvol
  Source code for ICLR 2021 paper: "Molecule Optimization by Explainable Evolution"
  ☆30Updated 4 years ago
• prescient-design / holo-bench
  Benchmark for Biophysical Sequence Optimization Algorithms
  ☆20Updated 2 months ago
• AITRICS / mol_reliable_gnn
  Source codes for 'A baseline for reliable molecular prediction models via Bayesian learning'
  ☆28Updated 4 years ago
• gncs / molgym
  Reinforcement Learning for Molecular Design Guided by Quantum Mechanics
  ☆127Updated 2 years ago
• junsu-kim97 / self_improved_retro
  PyTorch code accompanying the paper "Self-Improved Retrosynthetic Planning" (ICML 2021).
  ☆21Updated 4 years ago
• PaccMann / paccmann_rl
  Code pipeline for the PaccMann^RL in iScience: https://www.cell.com/iscience/fulltext/S2589-0042(21)00237-6
  ☆33Updated 3 years ago
• yangkevin2 / icml2020-stochastic-iterative-target-augmentation
  ☆11Updated 5 years ago
• futianfan / reinforced-genetic-algorithm
  Structure-based Drug Design; Reinforcement Learning and Genetic Algorithm
  ☆72Updated 2 years ago
• Ryan-Rhys / Constrained-Bayesian-Optimisation-for-Automatic-Chemical-Design
  Code to accompany the paper "Constrained Bayesian Optimisation for Automatic Chemical Design" https://pubs.rsc.org/en/content/articlehtml…
  ☆51Updated 2 years ago
• seokhokang / graphvae_compress
  Compressed Graph Representation for Scalable Molecular Graph Generation
  ☆11Updated 4 years ago
• AITRICS / FREED
  Fragment-based generative RL with Explorative Experience replay for Drug design (FREED)
  ☆55Updated 3 years ago
• gmum / graph-representations
  Comparing graph representations for molecular features prediction
  ☆24Updated 2 years ago
• genedisco / genedisco
  GeneDisco is a benchmark suite for evaluating active learning algorithms for experimental design in drug discovery.
  ☆38Updated 2 years ago
• DeepGraphLearning / GraphAF
  ☆56Updated 3 years ago
• nataliemaus / lolbo
  ☆30Updated 2 years ago
• PaccMann / fdsa
  A fully differentiable set autoencoder
  ☆16Updated last year
• john-bradshaw / synthesis-dags
  Code for our paper "Barking up the right tree: an approach to search over molecule synthesis DAGs"
  ☆46Updated last year
• brandontrabucco / design-bench
  Benchmarks for Model-Based Optimization
  ☆94Updated last year
• MinkaiXu / ConfVAE-ICML21
  An End-to-End Framework for Molecular Conformation Generation via Bilevel Programming (ICML'21)
  ☆51Updated 4 years ago
• nyu-dl / conditional-molecular-design-ssvae
  ☆50Updated last year
• ml-jku / mgenerators-failure-modes
  Shows some of the ways molecule generation and optimization can go wrong
  ☆17Updated 2 years ago
• gncs / graphdg
  Generative model for molecular distance geometry
  ☆38Updated 2 years ago