lhirschfeld / ChempropUncertaintyQuantification

Related projects ⓘ

Alternatives and complementary repositories for ChempropUncertaintyQuantification

• PatWalters / yamc
  Yet another ML method comparison
  ☆17Updated 2 years ago
• PattanaikL / chiral_gnn
  ☆21Updated 2 years ago
• HelloJocelynLu / EFGs
  A simple molecule fragmentation method.
  ☆30Updated last year
• jensengroup / GB-GM
  Graph-based generative model
  ☆24Updated 5 years ago
• coleygroup / openretro
  ☆24Updated last year
• oxpig / CoPriNet
  Deep learning for compound price prediction
  ☆19Updated 3 months ago
• lich-uct / syba
  Synthetic Bayesian Classification
  ☆40Updated 3 years ago
• moyiming1 / Retrosynthesis-pathway-ranking
  ☆21Updated 4 years ago
• aspuru-guzik-group / dionysus
  For analysis of calibration, performance, and generalizability of probabilistic models on small molecular datasets. Paper on RSC Digital …
  ☆19Updated last year
• Academich / reagents
  Reagent prediction with Molecular Transformer. Improvement of data for reaction product prediction in a self-supervised fashion.
  ☆26Updated last month
• oxpig / STRIFE
  ☆16Updated 2 years ago
• coleygroup / QM-augmented_GNN
  ☆18Updated last year
• cieplinski-tobiasz / smina-docking-benchmark
  ☆67Updated 2 years ago
• rxn4chemistry / disconnection_aware_retrosynthesis
  ☆29Updated 2 years ago
• volkamerlab / maxsmi
  maxsmi: a guide to SMILES augmentation. Find the optimal SMILES augmentation for accurate molecular prediction.
  ☆31Updated 9 months ago
• jrwnter / mso
  Implementation of the method proposed in the paper "Efficient Multi-Objective Molecular Optimization in a Continuous Latent Space" by Rob…
  ☆76Updated 3 years ago
• coleygroup / pyscreener
  pythonic interface to virtual screening software
  ☆86Updated last year
• blackmints / InteractionNet
  ☆12Updated 4 years ago
• Xundrug / MolGpKa
  The graph-convolutional neural network for pka prediction
  ☆66Updated 10 months ago
• reymond-group / drfp
  An NLP-inspired chemical reaction fingerprint based on basic set arithmetic.
  ☆61Updated last year
• john-bradshaw / synthesis-dags
  Code for our paper "Barking up the right tree: an approach to search over molecule synthesis DAGs"
  ☆45Updated 6 months ago
• duartegroup / cgbind
  metallocage construction and binding affinity calculations
  ☆13Updated last year
• wjm41 / soapgp
  Molecular Property Prediction using GP with a SOAP kernel
  ☆20Updated 4 years ago
• josejimenezluna / xaibench_tf
  Supporting models and data to doi 10.1021/acs.jcim.1c01163
  ☆15Updated 2 years ago
• samplchallenges / SAMPL9
  ☆29Updated last year
• truejulosdu13 / NiCOlit
  Repository for the featurization of the NiCOlit reaction dataset and machine learning model training for yield prediction
  ☆13Updated 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
• ETHmodlab / BIMODAL
  Supporting code for the paper "Bidirectional Molecule Generation with Recurrent Neural Networks" (J. Chem. Inf. 2020, 60, 3).
  ☆53Updated 4 years ago
• coleygroup / polymer-chemprop
  Message Passing Neural Networks for Molecule Property Prediction
  ☆37Updated 2 years ago
• LindeSchoenmaker / SMILES-corrector
  ☆23Updated 6 months ago