Alternatives and similar repositories for CH485---Artificial-Intelligence-and-Chemistry

Users that are interested in CH485---Artificial-Intelligence-and-Chemistry are comparing it to the libraries listed below

• jaechanglim / CVAE
  github for "Molecular generative model based on conditional variational autoencoder for de novo molecular design"
  ☆107Updated 3 years ago
• aksub99 / molecular-vae
  Pytorch implementation of the paper "Automatic Chemical Design Using a Data-Driven Continuous Representation of Molecules"
  ☆68Updated 4 years ago
• masashitsubaki / molecularGNN_3Dstructure
  Graph neural network (GNN) for molecular property prediction (3D structure)
  ☆104Updated 5 years ago
• SeongokRyu / augmented-GCN
  ☆59Updated 7 years ago
• topazape / molecular-VAE
  Implementation of the paper - Automatic chemical design using a data-driven continuous representation of molecules
  ☆47Updated 4 years ago
• deepchem / moleculenet
  Moleculenet.ai Datasets And Splits
  ☆105Updated 4 years ago
• AITRICS / FREED
  Fragment-based generative RL with Explorative Experience replay for Drug design (FREED)
  ☆55Updated 3 years ago
• ETHmodlab / virtual_libraries
  Supporting code for the paper «Generative molecular design in low data regimes»
  ☆64Updated 4 years ago
• jensengroup / GB_GA
  Graph-based genetic algorithm
  ☆93Updated 4 years ago
• seyonechithrananda / Molecular_Generating_RNN-LSTM
  Created a RNN with LSTM cells to learn patterns from SMILES Strings, and use them to generate new molecular structures.
  ☆18Updated 6 years ago
• undeadpixel / reinvent-randomized
  Recurrent Neural Network using randomized SMILES strings to generate molecules
  ☆93Updated 5 years ago
• BenevolentAI / guacamol_baselines
  Baselines models for GuacaMol benchmarks
  ☆144Updated last year
• BenevolentAI / MolBERT
  ☆146Updated 4 years ago
• Dierme / latent-gan
  An implementation of the Latent Gan as discribed in the publication [cite]
  ☆63Updated 4 years ago
• jaechanglim / GNN_DTI
  ☆67Updated 5 years ago
• marcopodda / fragment-based-dgm
  Code for the paper "A Deep Generative Model for Fragment-Based Molecule Generation" (AISTATS 2020)
  ☆67Updated 3 years ago
• jaechanglim / GGM
  graph generative model for molecule
  ☆40Updated 6 years ago
• john-bradshaw / molecule-chef
  Code for our paper "A Model to Search for Synthesizable Molecules" (https://arxiv.org/abs/1906.05221)
  ☆80Updated 2 years ago
• ETHmodlab / BIMODAL
  Supporting code for the paper "Bidirectional Molecule Generation with Recurrent Neural Networks" (J. Chem. Inf. 2020, 60, 3).
  ☆53Updated 5 years ago
• aspuru-guzik-group / stoned-selfies
  This repository contains code for the paper: Beyond Generative Models: Superfast Traversal, Optimization, Novelty, Exploration and Discov…
  ☆132Updated last year
• connorcoley / rexgen_direct
  Template-free prediction of organic reaction outcomes
  ☆161Updated 6 years ago
• coleygroup / molpal
  active learning for accelerated high-throughput virtual screening
  ☆197Updated last year
• undeadpixel / reinvent-scaffold-decorator
  A SMILES-based encoder-decoder architecture for molecular scaffold decoration
  ☆83Updated 5 years ago
• EBjerrum / SMILES-enumeration
  SMILES enumeration for QSAR modelling using LSTM recurrent neural networks
  ☆247Updated 3 years ago
• ACE-KAIST / PIGNet
  PIGNet source code
  ☆54Updated 3 years ago
• GLambard / Molecules_Dataset_Collection
  Collection of data sets of molecules for a validation of properties inference
  ☆114Updated 7 years ago
• dakoner / keras-molecules
  Autoencoder network for learning a continuous representation of molecular structures.
  ☆28Updated 9 years ago
• zetayue / MXMNet
  Source code for "Molecular Mechanics-Driven Graph Neural Network with Multiplex Graph for Molecular Structures" (NeurIPS 2020 Workshop)
  ☆73Updated 2 years ago
• baoilleach / deepsmiles
  DeepSMILES - A variant of SMILES for use in machine-learning
  ☆143Updated 4 years ago
• nyu-dl / dl4chem-mgm
  ☆69Updated 3 years ago