itakigawa / pyg_chemprop

Related projects ⓘ

Alternatives and complementary repositories for pyg_chemprop

• blackmints / InteractionNet
  ☆12Updated 4 years ago
• oxpig / STRIFE
  ☆16Updated 2 years ago
• lhirschfeld / ChempropUncertaintyQuantification
  Message Passing Neural Networks for Molecule Property Prediction
  ☆24Updated 4 years ago
• RMeli / gnina-torch
  🔥 PyTorch implementation of GNINA scoring function for molecular docking
  ☆59Updated last month
• lich-uct / syba
  Synthetic Bayesian Classification
  ☆40Updated 3 years ago
• Hyunseung-Kim / molGCT
  ☆24Updated 10 months ago
• DrugAI / ACNet
  ☆11Updated 2 years ago
• RekerLab / DeepDelta
  DeepDelta is a pairwise deep learning approach based on Chemprop that processes two molecules simultaneously and learns to predict proper…
  ☆45Updated 8 months ago
• coleygroup / polymer-chemprop
  Message Passing Neural Networks for Molecule Property Prediction
  ☆37Updated 2 years ago
• cieplinski-tobiasz / smina-docking-benchmark
  ☆67Updated 2 years ago
• Academich / reagents
  Reagent prediction with Molecular Transformer. Improvement of data for reaction product prediction in a self-supervised fashion.
  ☆26Updated last month
• seokhokang / reaction_yield_nn
  Uncertainty-aware prediction of chemical reaction yields with graph neural networks
  ☆19Updated last month
• isayevlab / DRACON
  ☆17Updated last year
• tiantz17 / MolSHAP
  Source code for paper "MolSHAP: Interpreting Structure-Activity Relationships for Compound Optimization"
  ☆21Updated last year
• pnnl / solubility-prediction-paper
  ☆15Updated 2 years ago
• LindeSchoenmaker / SMILES-corrector
  ☆23Updated 6 months ago
• DeepGraphLearning / CGCF-ConfGen
  Learning Neural Generative Dynamics for Molecular Conformation Generation (ICLR 2021)
  ☆22Updated 3 years ago
• volkamerlab / maxsmi
  maxsmi: a guide to SMILES augmentation. Find the optimal SMILES augmentation for accurate molecular prediction.
  ☆31Updated 9 months ago
• rdkit / PREFER
  ☆28Updated last year
• openkinome / kinodata
  Collection of scripts / notebooks to reliably select datasets
  ☆27Updated 9 months ago
• davidbuterez / mf-pcba
  Source code accompanying the 'MF-PCBA: Multi-fidelity high-throughput screening benchmarks for drug discovery and machine learning' paper
  ☆24Updated last year
• HelloJocelynLu / EFGs
  A simple molecule fragmentation method.
  ☆30Updated last year
• ci-lab-cz / ibenchmark
  Benchmark interpretation of QSAR models
  ☆15Updated 2 years ago
• KramerChristian / NonadditivityAnalysis
  Code to analyze SAR datasets for Nonadditivity
  ☆18Updated 3 years ago
• aivant / ShapeLinker
  ☆22Updated 6 months ago
• meilerlab / MolKGNN
  MolKGNN is a deep learning model for predicting biological activity or molecular properties. It features in 1. SE(3)-invariance 2. confor…
  ☆17Updated last year
• maxime-langevin / scaffold-constrained-generation
  ☆37Updated 4 years ago
• danielvlla / Few-Shot-Learning-for-Low-Data-Drug-Discovery
  Few-shot machine learning for low-data drug discovery.
  ☆17Updated 2 years ago
• PattanaikL / chiral_gnn
  ☆21Updated 2 years ago
• ChloeKong / RG-MPNN
  ☆17Updated 2 years ago