Alternatives and similar repositories for molencoder:

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

• wengong-jin / chemprop
  Chemical Property Prediction with Graph Convolutional Networks
  ☆60Updated 4 years ago
• HIPS / molecule-autoencoder
  A project to enable optimization of molecules by transforming them to and from a continuous representation.
  ☆155Updated 7 years ago
• deepchem / torchchem
  An experimental repo for experimenting with PyTorch models
  ☆35Updated last year
• nyu-dl / dl4chem-geometry
  ☆62Updated 5 years ago
• nyu-dl / conditional-molecular-design-ssvae
  ☆50Updated 8 months ago
• aspuru-guzik-group / ORGANIC
  Code repo for optimizing distributions of molecules.
  ☆130Updated 5 years ago
• SeongokRyu / Molecular-GAT
  Molecular-GAT
  ☆21Updated 6 years ago
• XericZephyr / seq2seq-fingerprint
  Official Implementation for "Seq2seq Fingerprint: An Unsupervised Deep Molecular Embedding for Drug Discovery".
  ☆39Updated 7 years ago
• wengong-jin / nips17-rexgen
  Predicting Organic Reaction Outcomes with Weisfeiler-Lehman Network (NIPS 2017)
  ☆147Updated 6 years ago
• 99andBeyond / Apollo1060
  Data and models (with prediction scripts) used in publications related to Apollo1060 platform
  ☆64Updated 8 months ago
• msultan / vde_metadynamics
  Enhanced protein mutational sampling using time-lagged variational autoencoders
  ☆29Updated 6 years ago
• kevinid / molecule_generator
  Code for "Multi-Objective De Novo Drug Design with Conditional Graph Generative Model" (https://arxiv.org/abs/1801.07299)
  ☆136Updated 6 years ago
• gnina / libmolgrid
  Comprehensive library for fast, GPU accelerated molecular gridding for deep learning workflows
  ☆147Updated 4 months ago
• topazape / molecular-VAE
  Implementation of the paper - Automatic chemical design using a data-driven continuous representation of molecules
  ☆44Updated 3 years ago
• GUR9000 / KerasNeuralFingerprint
  Keras-based implementation of neural fingerprints, operating on molecular graphs of arbitrary size
  ☆24Updated 8 years ago
• jrwnter / mso
  Implementation of the method proposed in the paper "Efficient Multi-Objective Molecular Optimization in a Continuous Latent Space" by Rob…
  ☆76Updated 3 years ago
• bioinf-jku / FCD
  Fréchet ChemNet Distance: A quality measure for generative models for molecules
  ☆73Updated 10 months ago
• john-bradshaw / molecule-chef
  Code for our paper "A Model to Search for Synthesizable Molecules" (https://arxiv.org/abs/1906.05221)
  ☆77Updated last year
• playmolecule / ligdream
  Novel molecules from a reference shape!
  ☆83Updated last year
• john-bradshaw / synthesis-dags
  Code for our paper "Barking up the right tree: an approach to search over molecule synthesis DAGs"
  ☆45Updated 9 months ago
• connorcoley / conv_qsar_fast
  ☆49Updated 7 years ago
• ardigen / mol-cycle-gan
  Mol-CycleGAN - a generative model for molecular optimization
  ☆75Updated 6 years ago
• lamoureux-lab / TorchProteinLibrary
  PyTorch library of layers acting on protein representations
  ☆117Updated 7 months ago
• marcopodda / fragment-based-dgm
  Code for the paper "A Deep Generative Model for Fragment-Based Molecule Generation" (AISTATS 2020)
  ☆66Updated 2 years ago
• chennnnnyize-zz / Generative-Molecules
  ☆31Updated 6 years ago
• undeadpixel / reinvent-scaffold-decorator
  A SMILES-based encoder-decoder architecture for molecular scaffold decoration
  ☆78Updated 4 years ago
• LamUong / Generate-novel-molecules-with-LSTM
  Novel molecules generation with LSTM
  ☆18Updated 4 years ago
• mdtraj / tftraj
  Molecular dynamics trajectory analysis in Tensorflow
  ☆36Updated 7 years ago
• baoilleach / deepsmiles
  DeepSMILES - A variant of SMILES for use in machine-learning
  ☆134Updated 3 years ago
• keiserlab / keras-neural-graph-fingerprint
  Keras implementation of Neural Graph Fingerprints as proposed by Duvenaud et al., 2015
  ☆46Updated 6 years ago