Alternatives and similar repositories for Rxitect:

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

• MJ10 / BioSeq-GFN-AL
  Code for "Biological Sequence Design with GFlowNets", 2022
  ☆73Updated 2 years ago
• ibm-research-tokyo / graph_grammar
  Code for "Molecular Hypergraph Grammar with Its Application to Molecular Optimization"
  ☆39Updated 3 months ago
• samuelstanton / lambo
  Code to reproduce experiments in "Accelerating Bayesian Optimization for Protein Design with Denoising Autoencoders" (Stanton et al 2022)
  ☆68Updated 10 months ago
• 99andBeyond / Apollo1060
  Data and models (with prediction scripts) used in publications related to Apollo1060 platform
  ☆64Updated 9 months ago
• sungsoo-ahn / genetic-expert-guided-learning
  ☆34Updated 3 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
• aksub99 / MolDQN-pytorch
  A PyTorch Implementation of "Optimization of Molecules via Deep Reinforcement Learning".
  ☆78Updated 2 years ago
• yangkevin2 / icml2020-stochastic-iterative-target-augmentation
  ☆11Updated 4 years ago
• prescient-design / holo-bench
  Benchmark for Biophysical Sequence Optimization Algorithms
  ☆15Updated 5 months ago
• amorehead / EGNN-DGL
  An implementation of the Equivariant Graph Neural Network (EGNN) layer type for DGL-PyTorch.
  ☆15Updated 2 years ago
• gncs / graphdg
  Generative model for molecular distance geometry
  ☆38Updated 2 years ago
• igashov / RetroBridge
  RetroBridge: Markov Bridge Model for Retrosynthesis Planning
  ☆29Updated last year
• lucidrains / molecule-attention-transformer
  Pytorch reimplementation of Molecule Attention Transformer, which uses a transformer to tackle the graph-like structure of molecules
  ☆58Updated 4 years ago
• nataliemaus / lolbo
  ☆27Updated 2 years ago
• dhroth / c5t5
  Official Implementation of "C5T5: Controllable Generation of Organic Molecules with Transformers"
  ☆24Updated 3 years ago
• guanjq / confopt_official
  The official implementation of Energy-Inspired Molecular Conformation Optimization (ICLR 2022)
  ☆36Updated 2 years ago
• ml-jku / hyper-dti
  HyperPCM: Robust task-conditioned modeling of drug-target interactions
  ☆36Updated 5 months ago
• futianfan / DST
  (differentiable) gradient-based optimization on a chemical graph for de novo molecule design/optimization (ICLR 2022)
  ☆27Updated last year
• gmum / graph-representations
  Comparing graph representations for molecular features prediction
  ☆23Updated last year
• AITRICS / FREED
  Fragment-based generative RL with Explorative Experience replay for Drug design (FREED)
  ☆52Updated 2 years ago
• ml-jku / mgenerators-failure-modes
  Shows some of the ways molecule generation and optimization can go wrong
  ☆16Updated last year
• insilicomedicine / fcd_torch
  Fréchet ChemNet Distance on PyTorch
  ☆47Updated 6 years ago
• MinkaiXu / ConfVAE-ICML21
  An End-to-End Framework for Molecular Conformation Generation via Bilevel Programming (ICML'21)
  ☆51Updated 3 years ago
• lucidrains / geometric-vector-perceptron
  Implementation of Geometric Vector Perceptron, a simple circuit for 3d rotation equivariance for learning over large biomolecules, in Pyt…
  ☆72Updated 3 years ago
• MinkaiXu / CGCF-ConfGen
  Learning Neural Generative Dynamics for Molecular Conformation Generation (ICLR 2021)
  ☆46Updated 3 years ago
• nyu-dl / dl4chem-geometry
  ☆62Updated 5 years ago
• ml-jku / vnegnn
  ☆32Updated last month
• junsu-kim97 / self_improved_retro
  PyTorch code accompanying the paper "Self-Improved Retrosynthetic Planning" (ICML 2021).
  ☆22Updated 3 years ago
• john-bradshaw / synthesis-dags
  Code for our paper "Barking up the right tree: an approach to search over molecule synthesis DAGs"
  ☆45Updated 11 months ago
• GFNOrg / multi-objective-gfn
  Code for "Multi-Objective GFlowNets"
  ☆13Updated last year