Alternatives and similar repositories for Alchemy

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

• masashitsubaki / molecularGNN_3Dstructure
  Graph neural network (GNN) for molecular property prediction (3D structure)
  ☆98Updated 4 years ago
• pfnet-research / graph-nvp
  GraphNVP: An Invertible Flow Model for Generating Molecular Graphs
  ☆93Updated 3 years ago
• TUM-DAML / gemnet_pytorch
  GemNet model in PyTorch, as proposed in "GemNet: Universal Directional Graph Neural Networks for Molecules" (NeurIPS 2021)
  ☆202Updated 2 years ago
• SeongokRyu / augmented-GCN
  ☆59Updated 6 years ago
• calvin-zcx / moflow
  MoFlow: an invertible flow model for generating molecular graphs
  ☆137Updated 2 years ago
• atomistic-machine-learning / G-SchNet
  G-SchNet - a generative model for 3d molecular structures
  ☆138Updated 2 years ago
• yongqyu / MolGAN-pytorch
  Pytroch implementation of MolGAN: An implicit generative model for small molecular graphs (https://arxiv.org/abs/1805.11973)
  ☆170Updated 6 years ago
• ifding / graph-neural-networks
  Graph Neural Networks for Quantum Chemistry
  ☆126Updated 7 years ago
• topazape / molecular-VAE
  Implementation of the paper - Automatic chemical design using a data-driven continuous representation of molecules
  ☆46Updated 4 years ago
• DeepGraphLearning / ConfGF
  Implementation of Learning Gradient Fields for Molecular Conformation Generation (ICML 2021).
  ☆169Updated 3 years ago
• Hanjun-Dai / GLN
  Implementation of Retrosynthesis Prediction with Conditional Graph Logic Network
  ☆126Updated 2 years ago
• wengong-jin / iclr19-graph2graph
  Learning Multimodal Graph-to-Graph Translation for Molecular Optimization (ICLR 2019)
  ☆149Updated 6 years ago
• nyu-dl / dl4chem-mgm
  ☆67Updated 3 years ago
• aksub99 / MolDQN-pytorch
  A PyTorch Implementation of "Optimization of Molecules via Deep Reinforcement Learning".
  ☆79Updated 2 years ago
• divelab / MoleculeX
  ☆167Updated 3 years ago
• Tony-Y / cgnn
  Crystal Graph Neural Networks
  ☆109Updated last year
• wengong-jin / multiobj-rationale
  Multi-Objective Molecule Generation using Interpretable Substructures (ICML 2020)
  ☆155Updated 2 years ago
• uta-smile / RetroXpert
  ☆64Updated 4 years ago
• connorcoley / rexgen_direct
  Template-free prediction of organic reaction outcomes
  ☆153Updated 5 years ago
• wengong-jin / nips17-rexgen
  Predicting Organic Reaction Outcomes with Weisfeiler-Lehman Network (NIPS 2017)
  ☆152Updated 6 years ago
• jaechanglim / CVAE
  github for "Molecular generative model based on conditional variational autoencoder for de novo molecular design"
  ☆104Updated 3 years ago
• soumyasanyal / mt-cgcnn
  NeurIPS 2018 MLMM Workshop: Integrating Crystal Graph Convolutional Neural Network with Multitask Learning for Material Property Predicti…
  ☆66Updated last year
• gasteigerjo / dimenet
  DimeNet and DimeNet++ models, as proposed in "Directional Message Passing for Molecular Graphs" (ICLR 2020) and "Fast and Uncertainty-Awa…
  ☆326Updated last year
• shuix007 / HMGNN
  Heterogeneous Molecular Graph Neural Network
  ☆28Updated 4 years ago
• wengong-jin / chemprop
  Chemical Property Prediction with Graph Convolutional Networks
  ☆60Updated 5 years ago
• nyu-dl / dl4chem-geometry
  ☆63Updated 6 years ago
• 99andBeyond / Apollo1060
  Data and models (with prediction scripts) used in publications related to Apollo1060 platform
  ☆64Updated last year
• Networks-Learning / nevae
  Code and data for "NeVAE: A Deep Generative Model for Molecular Graphs", AAAI 2019
  ☆54Updated 5 years ago
• gncs / molgym
  Reinforcement Learning for Molecular Design Guided by Quantum Mechanics
  ☆127Updated last year
• kevinid / molecule_generator
  Code for "Multi-Objective De Novo Drug Design with Conditional Graph Generative Model" (https://arxiv.org/abs/1801.07299)
  ☆137Updated 6 years ago