Alternatives and similar repositories for ChempropUncertaintyQuantification

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

• PatWalters / yamc
  Yet another ML method comparison
  ☆16Updated 2 years ago
• coleygroup / QM-augmented_GNN
  ☆19Updated 2 years ago
• PattanaikL / chiral_gnn
  ☆21Updated 2 years ago
• moyiming1 / Retrosynthesis-pathway-ranking
  ☆21Updated 4 years ago
• truejulosdu13 / NiCOlit
  Repository for the featurization of the NiCOlit reaction dataset and machine learning model training for yield prediction
  ☆14Updated 2 years ago
• jensengroup / GB-GM
  Graph-based generative model
  ☆24Updated 6 years ago
• LindeSchoenmaker / SMILES-corrector
  ☆27Updated last year
• lich-uct / syba
  Synthetic Bayesian Classification
  ☆43Updated 4 years ago
• volkamerlab / maxsmi
  maxsmi: a guide to SMILES augmentation. Find the optimal SMILES augmentation for accurate molecular prediction.
  ☆31Updated last year
• Academich / reagents
  Reagent prediction with Molecular Transformer. Improvement of data for reaction product prediction in a self-supervised fashion.
  ☆24Updated 7 months ago
• wjm41 / soapgp
  Molecular Property Prediction using GP with a SOAP kernel
  ☆21Updated 4 years ago
• mahendra-awale / medchem_moves
  ☆45Updated 4 years ago
• coleygroup / openretro
  ☆24Updated last year
• gscalia / chemprop
  Message Passing Neural Networks for Molecule Property Prediction
  ☆11Updated 5 years ago
• itakigawa / pyg_chemprop
  A concise and easy-to-customize reimplementation of "ChemProp" (Yang et al, 2019) in PyTorch Geometric.
  ☆22Updated 2 years ago
• oxpig / CoPriNet
  Deep learning for compound price prediction
  ☆19Updated 9 months ago
• blackmints / InteractionNet
  ☆12Updated 4 years ago
• maxime-langevin / scaffold-constrained-generation
  ☆37Updated 4 years ago
• jules-leguy / EvoMol
  Evolutionary algorithm for the optimization of molecular properties
  ☆56Updated 3 weeks ago
• yuyangw / iMolCLR
  Implementation of iMolCLR: "Improving Molecular Contrastive Learning via Faulty Negative Mitigation and Decomposed Fragment Contrast" in …
  ☆18Updated 2 years ago
• duartegroup / cgbind
  metallocage construction and binding affinity calculations
  ☆14Updated 2 years ago
• schwallergroup / augmented_memory
  Augmented Memory and Beam Enumeration implementation
  ☆24Updated 11 months ago
• john-bradshaw / synthesis-dags
  Code for our paper "Barking up the right tree: an approach to search over molecule synthesis DAGs"
  ☆45Updated last year
• samplchallenges / SAMPL9
  ☆29Updated last year
• aspuru-guzik-group / dionysus
  For analysis of calibration, performance, and generalizability of probabilistic models on small molecular datasets. Paper on RSC Digital …
  ☆20Updated 2 years ago
• rxn4chemistry / disconnection_aware_retrosynthesis
  ☆30Updated 2 years ago
• MolecularAI / reinvent-hitl
  Code for paper "Human-in-the-Loop Assisted de Novo Molecular Design".
  ☆23Updated 2 years ago
• seokhokang / reaction_yield_nn
  Uncertainty-aware prediction of chemical reaction yields with graph neural networks
  ☆23Updated 7 months ago
• Hyunseung-Kim / molGCT
  ☆26Updated last year
• cieplinski-tobiasz / smina-docking-benchmark
  ☆73Updated 2 years ago