Alternatives and similar repositories for chemprop

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

• lhirschfeld / ChempropUncertaintyQuantification
  Message Passing Neural Networks for Molecule Property Prediction
  ☆24Updated 5 years ago
• LindeSchoenmaker / SMILES-corrector
  ☆28Updated last year
• itakigawa / pyg_chemprop
  A concise and easy-to-customize reimplementation of "ChemProp" (Yang et al, 2019) in PyTorch Geometric.
  ☆23Updated 3 years ago
• Jonas-Verhellen / MolecularGraphPareto
  ☆16Updated last year
• wjm41 / soapgp
  Molecular Property Prediction using GP with a SOAP kernel
  ☆21Updated 4 years ago
• lich-uct / syba
  Synthetic Bayesian Classification
  ☆47Updated 4 years ago
• josejimenezluna / xaibench_tf
  Supporting models and data to doi 10.1021/acs.jcim.1c01163
  ☆15Updated 3 years ago
• PatWalters / yamc
  Yet another ML method comparison
  ☆16Updated 2 years ago
• volkamerlab / maxsmi
  maxsmi: a guide to SMILES augmentation. Find the optimal SMILES augmentation for accurate molecular prediction.
  ☆34Updated last year
• zielesny / ErtlFunctionalGroupsFinder
  ErtlFunctionalGroupsFinder for CDK
  ☆18Updated last year
• moyiming1 / Retrosynthesis-pathway-ranking
  ☆22Updated 4 years ago
• pnnl / solubility-prediction-paper
  ☆15Updated 3 years ago
• davidbuterez / multi-fidelity-gnns-for-drug-discovery-and-quantum-mechanics
  Source code accompanying the 'Transfer learning with graph neural networks for improved molecular property prediction in the multi-fideli…
  ☆30Updated 3 months ago
• davidbuterez / mf-pcba
  Source code accompanying the 'MF-PCBA: Multi-fidelity high-throughput screening benchmarks for drug discovery and machine learning' paper
  ☆28Updated 2 months ago
• oxpig / STRIFE
  ☆16Updated 3 years ago
• schwallergroup / fsscore
  ☆20Updated last year
• rdkit / AutomatedSeriesClassification
  ☆23Updated 4 years ago
• MolecularAI / reinvent-hitl
  Code for paper "Human-in-the-Loop Assisted de Novo Molecular Design".
  ☆23Updated 2 years ago
• vogt-m / ccbmlib
  Modeling Tanimoto distributions for RDKit
  ☆18Updated 5 years ago
• hesther / templatecorr
  Hierarchical template correction for chemical reactions
  ☆16Updated last year
• ZimmermanGroup / conformer-rl
  A deep reinforcement learning library for conformer generation.
  ☆19Updated last year
• kimeguida / ProCare
  ProCare: A Point Cloud Registration Approach to Align Protein Cavities
  ☆30Updated 2 years ago
• isayevlab / DRACON
  ☆16Updated 2 years ago
• rxn4chemistry / disconnection_aware_retrosynthesis
  ☆30Updated 2 years ago
• blackmints / InteractionNet
  ☆12Updated 5 years ago
• chennnnnyize-zz / Generative-Molecules
  ☆31Updated 7 years ago
• truejulosdu13 / NiCOlit
  Repository for the featurization of the NiCOlit reaction dataset and machine learning model training for yield prediction
  ☆14Updated 3 years ago
• UA-Libraries-Research-Data-Services / CSN_tutorial
  Jupyter Notebook Tutorials for Creating Chemical Space Networks
  ☆36Updated last year
• PattanaikL / chiral_gnn
  ☆21Updated 3 years ago
• cyclica / deriver
  ☆11Updated 2 years ago