Alternatives and similar repositories for pytorch_chemistry:

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

• pfnet-research / bayesgrad
  BayesGrad: Explaining Predictions of Graph Convolutional Networks
  ☆63Updated 3 years ago
• clinfo / kGCN_torch
  Graph Convolutional Network tools for life science
  ☆12Updated 4 years ago
• daiki-ko / Metric_MHG-VAE
  ☆10Updated 4 years ago
• bioinf-jku / interpretable_ml_drug_discovery
  Interpreting graph convolutional filters of target prediction network
  ☆48Updated 6 years ago
• pfnet-research / hierarchical-molecular-learning
  Implementation of "Semi-supervised learning of hierarchical representations of molecules using neural message passing" (arXiv:1711.10168)
  ☆14Updated 6 years ago
• SeongokRyu / Molecular-GAT
  Molecular-GAT
  ☆21Updated 6 years ago
• shionhonda / dgl-playground
  Misc. codes for DGL practice
  ☆9Updated 5 years ago
• tsudalab / ChemGE
  Population-based De Novo Molecule Generation, Using Grammatical Evolution
  ☆41Updated 4 years ago
• pfnet-research / graph-nvp
  GraphNVP: An Invertible Flow Model for Generating Molecular Graphs
  ☆92Updated 2 years ago
• ibm-research-tokyo / graph_grammar
  Code for "Molecular Hypergraph Grammar with Its Application to Molecular Optimization"
  ☆39Updated 3 months ago
• choderalab / gimlet
  Graph Inference on MoLEcular Topology
  ☆26Updated 2 years ago
• gicsaw / ARAE_SMILES
  ☆25Updated 4 years ago
• nyu-dl / dl4chem-geometry
  ☆62Updated 5 years ago
• rusty1s / himp-gnn
  Hierarchical Inter-Message Passing for Learning on Molecular Graphs
  ☆78Updated 3 years ago
• futianfan / CORE
  CORE: Automatic Molecule Optimization using Copy & Refine Strategy (AAAI 2020)
  ☆17Updated last year
• DeepRank / PoNDeR
  PointNet for Deep Rank: protein-protein interaction scoring using neural networks
  ☆9Updated 4 years ago
• benatorc / PA-Graph-Transformer
  ☆42Updated 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
• MinkaiXu / ConfVAE-ICML21
  An End-to-End Framework for Molecular Conformation Generation via Bilevel Programming (ICML'21)
  ☆51Updated 3 years ago
• deepchem / torchchem
  An experimental repo for experimenting with PyTorch models
  ☆35Updated 2 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
• blackmints / 3DGCN
  Three-Dimensionally Embedded Graph Convolutional Network (3DGCN) for Molecule Interpretation
  ☆55Updated 5 years ago
• gscalia / chemprop
  Message Passing Neural Networks for Molecule Property Prediction
  ☆11Updated 5 years ago
• molecule-generator-collection / ChatChemTS
  ☆13Updated 2 weeks ago
• CanisW / TF3P
  Three-dimensional force fields fingerprints
  ☆28Updated 3 years ago
• AndMastro / EdgeSHAPer
  EdgeSHAPer: Bond-Centric Shapley Value-Based Explanation Method for Graph Neural Networks
  ☆26Updated last year
• Shen-Lab / BAL
  Bayesian Active Learning for Optimization and Uncertainty Quantification with Applications to Protein Docking
  ☆13Updated 3 years ago
• lilleswing / jt-vae
  Junction Tree Variational AutoEncoder Implementation Attempt
  ☆10Updated 6 years ago
• Networks-Learning / nevae
  Code and data for "NeVAE: A Deep Generative Model for Molecular Graphs", AAAI 2019
  ☆54Updated 5 years ago
• rdkit / conda-rdkit
  Conda build recipe for the rdkit
  ☆51Updated 3 years ago