Alternatives and similar repositories for torchchem

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

• nyu-dl / dl4chem-geometry
  ☆63Updated 6 years ago
• chennnnnyize-zz / Generative-Molecules
  ☆31Updated 7 years ago
• masashitsubaki / molecularGNN_3Dstructure
  Graph neural network (GNN) for molecular property prediction (3D structure)
  ☆99Updated 4 years ago
• john-bradshaw / molecule-chef
  Code for our paper "A Model to Search for Synthesizable Molecules" (https://arxiv.org/abs/1906.05221)
  ☆79Updated 2 years ago
• GLambard / SMILES-X
  Autonomous characterization of molecular compounds from small datasets without descriptors
  ☆44Updated last month
• bioinf-jku / FCD
  Fréchet ChemNet Distance: A quality measure for generative models for molecules
  ☆84Updated last year
• wenhao-gao / askcos_synthesizability
  ☆28Updated 2 years ago
• connorcoley / conv_qsar_fast
  ☆49Updated 7 years ago
• 99andBeyond / Apollo1060
  Data and models (with prediction scripts) used in publications related to Apollo1060 platform
  ☆64Updated last year
• cieplinski-tobiasz / smina-docking-benchmark
  ☆74Updated 2 years ago
• topazape / molecular-VAE
  Implementation of the paper - Automatic chemical design using a data-driven continuous representation of molecules
  ☆46Updated 4 years ago
• marcopodda / fragment-based-dgm
  Code for the paper "A Deep Generative Model for Fragment-Based Molecule Generation" (AISTATS 2020)
  ☆66Updated 2 years ago
• deepchem / moleculenet
  Moleculenet.ai Datasets And Splits
  ☆102Updated 4 years ago
• ardigen / mol-cycle-gan
  Mol-CycleGAN - a generative model for molecular optimization
  ☆76Updated 6 years ago
• undeadpixel / reinvent-gdb13
  A Recurrent Neural Network implementation that uses SMILES strings to generate molecules from GDB-13
  ☆30Updated 6 years ago
• rdkit / conda-rdkit
  Conda build recipe for the rdkit
  ☆50Updated 3 years ago
• jensengroup / GB_GA
  Graph-based genetic algorithm
  ☆88Updated 4 years ago
• XericZephyr / seq2seq-fingerprint
  Official Implementation for "Seq2seq Fingerprint: An Unsupervised Deep Molecular Embedding for Drug Discovery".
  ☆39Updated 7 years ago
• nyu-dl / dl4chem-mgm
  ☆67Updated 3 years ago
• jrwnter / mso
  Implementation of the method proposed in the paper "Efficient Multi-Objective Molecular Optimization in a Continuous Latent Space" by Rob…
  ☆79Updated 4 years ago
• schrodinger / gpusimilarity
  A Cuda/Thrust implementation of fingerprint similarity searching
  ☆107Updated last year
• schrodinger / schrodingerdeepchem
  Deep-learning models for Drug Discovery and Quantum Chemistry
  ☆27Updated 7 years ago
• ncfrey / litmatter
  Rapid experimentation and scaling of deep learning models on molecular and crystal graphs.
  ☆74Updated last year
• aspuru-guzik-group / stoned-selfies
  This repository contains code for the paper: Beyond Generative Models: Superfast Traversal, Optimization, Novelty, Exploration and Discov…
  ☆129Updated 11 months ago
• gncs / molgym
  Reinforcement Learning for Molecular Design Guided by Quantum Mechanics
  ☆127Updated 2 years ago
• msultan / vde_metadynamics
  Enhanced protein mutational sampling using time-lagged variational autoencoders
  ☆30Updated 6 years ago
• jensengroup / GB-GM
  Graph-based generative model
  ☆25Updated 6 years ago
• undeadpixel / reinvent-scaffold-decorator
  A SMILES-based encoder-decoder architecture for molecular scaffold decoration
  ☆81Updated 5 years ago
• shenwanxiang / ChemBench
  MoleculeNet benchmark dataset & MolMapNet dataset
  ☆63Updated 3 years ago
• baoilleach / deepsmiles
  DeepSMILES - A variant of SMILES for use in machine-learning
  ☆139Updated 4 years ago