Alternatives and similar repositories for workshop2022

Users that are interested in workshop2022 are comparing it to the libraries listed below

• ETHmodlab / molecular_design_with_beam_search
  ☆23Updated 4 years ago
• hesther / templatecorr
  Hierarchical template correction for chemical reactions
  ☆16Updated last year
• aspuru-guzik-group / assessing_mol_prediction_confidence
  https://arxiv.org/abs/2102.11439
  ☆20Updated 4 years ago
• deepchem / deepdock
  An experimental package for deep learning for molecular docking
  ☆20Updated 5 years ago
• josejimenezluna / xaibench_tf
  Supporting models and data to doi 10.1021/acs.jcim.1c01163
  ☆15Updated 2 years ago
• itakigawa / pyg_chemprop
  A concise and easy-to-customize reimplementation of "ChemProp" (Yang et al, 2019) in PyTorch Geometric.
  ☆23Updated 3 years ago
• GT4SD / molgx-core
  IBM Molecule Generation Experience (MolGX) is a tool to accelerate an AI-driven design of new materials.
  ☆15Updated 2 years ago
• cisert / bcpaff
  Exploring protein-ligand binding affinity prediction with electron density-based geometric deep learning
  ☆12Updated 2 years ago
• michael1788 / hybridCLMs
  Supporting code for the paper «Leveraging molecular structure and bioactivity with chemical language models for drug design»
  ☆11Updated 3 years ago
• liamlio / MolGAN
  AI for a cure, a combination of Latent-GAN and VAE-JTNN to create 100% valid drug like molecules
  ☆10Updated 5 years ago
• whitead / marvis
  VMD Audio/Text control with natural language
  ☆19Updated 4 years ago
• swansonk14 / chemprop-intro
  An introduction to machine learning for chemical property prediction
  ☆21Updated 6 years ago
• TVect / mol_property
  Prediction of pKa from chemical structure using machine learning approaches，molecular similarity and so on
  ☆24Updated last year
• rinikerlab / GHOST
  ☆49Updated 3 years ago
• iwatobipen / rdk_confgen
  ☆20Updated 4 years ago
• MolecularAI / reaction-graph-link-prediction
  ☆15Updated 11 months ago
• Accio / AMIDD
  Introduction to Applied Mathematics and Informatics in Drug Discovery (AMIDD)
  ☆32Updated this week
• valence-labs / mood-experiments
  Molecular Out-Of-Distribution
  ☆38Updated 5 months ago
• suneelbvs / DiffDock
  Colab version of "DiffDock: : Diffusion Steps, Twists, and Turns for Molecular Docking"
  ☆26Updated 2 years ago
• learningmatter-mit / PatentChem
  Downloads USPTO patents and finds molecules related to keyword queries
  ☆66Updated last year
• davkovacs / MTExplainer
  This is an updated version of the MolecularTransformer of Schwaller et. al.
  ☆13Updated 3 years ago
• swansonk14 / chemprop-factor
  Matrix factorization and deep learning for molecular property prediction
  ☆13Updated 6 years ago
• PaccMann / chemical_representation_learning_for_toxicity_prediction
  Chemical representation learning paper in Digital Discovery
  ☆61Updated last year
• czodrowskilab / 5minfame
  ☆37Updated 2 years ago
• Laboratoire-de-Chemoinformatique / hyfactor
  Official code for the publication "HyFactor: Hydrogen-count labelled graph-based defactorization Autoencoder".
  ☆18Updated 2 years ago
• volkamerlab / maxsmi
  maxsmi: a guide to SMILES augmentation. Find the optimal SMILES augmentation for accurate molecular prediction.
  ☆34Updated last year
• samoturk / mol2vec_notebooks
  Mol2vec notebooks for use with Binder service
  ☆29Updated 7 years ago
• ur-whitelab / nmrgnn
  Graph neural network for predicting NMR chemical shifts
  ☆52Updated 3 years ago
• geemi725 / XpertAI
  Extract structure-functions from data using XAI and LLMs
  ☆24Updated 7 months ago
• MolecularAI / Deep-Drug-Coder
  ☆17Updated 2 years ago