Alternatives and similar repositories for encodermap:

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

• msultan / vde_metadynamics
  Enhanced protein mutational sampling using time-lagged variational autoencoders
  ☆29Updated 6 years ago
• NREL / alfabet
  Machine learning predictions of bond dissociation energy
  ☆57Updated 5 months ago
• mjwen / bondnet
  A graph neural network for the prediction of bond dissociation energies for molecules of any charge.
  ☆56Updated last year
• GLambard / SMILES-X
  Autonomous characterization of molecular compounds from small datasets without descriptors
  ☆43Updated 2 years ago
• rinikerlab / Ensembler
  Ensembler is a python package that provides fast and easy access to 1D and 2D model system simulations. It can be used for method develop…
  ☆52Updated 9 months ago
• isayevlab / DRACON
  ☆17Updated last year
• MinkaiXu / ConfVAE-ICML21
  An End-to-End Framework for Molecular Conformation Generation via Bilevel Programming (ICML'21)
  ☆51Updated 3 years ago
• ZimmermanGroup / ActiveTransfer
  ☆14Updated 2 years ago
• wwang2 / CoarseGrainingVAE
  Geometric super-resolution for molecular geometries
  ☆39Updated 2 years ago
• coleygroup / QM-augmented_GNN
  ☆18Updated 2 years ago
• czodrowskilab / 5minfame
  ☆36Updated last year
• coleygroup / polymer-chemprop
  Message Passing Neural Networks for Molecule Property Prediction
  ☆39Updated 2 years ago
• aspuru-guzik-group / assessing_mol_prediction_confidence
  https://arxiv.org/abs/2102.11439
  ☆20Updated 3 years ago
• volkamerlab / maxsmi
  maxsmi: a guide to SMILES augmentation. Find the optimal SMILES augmentation for accurate molecular prediction.
  ☆32Updated last year
• tekpinar / correlationplus
  A Python package to calculate, visualize and analyze correlation maps of proteins.
  ☆39Updated 2 months ago
• lich-uct / syba
  Synthetic Bayesian Classification
  ☆40Updated 4 years ago
• markovmodel / pyemma-workshop
  ☆30Updated 2 years ago
• tiwarylab / DynamicsAE
  A deep learning-based framework to uniquely identify an uncorrelated, isometric and meaningful latent representation.
  ☆17Updated last year
• pstjohn / bde
  utilities for calculating bond dissociation energies
  ☆33Updated 2 years ago
• TUM-DAML / gemnet_tf
  GemNet model in TensorFlow, as proposed in "GemNet: Universal Directional Graph Neural Networks for Molecules" (NeurIPS 2021)
  ☆25Updated last year
• denoptim-project / DENOPTIM
  DENOPTIM is a software package for de novo design and virtual screening of functional molecules of any kind.
  ☆37Updated last month
• mjwen / rxnrep
  Contrastive pretraining to learn chemical reaction representations (RxnRep) for downstream tasks.
  ☆32Updated 2 years ago
• Degiacomi-Lab / molearn
  protein conformational spaces meet machine learning
  ☆45Updated this week
• RekerLab / DeepDelta
  DeepDelta is a pairwise deep learning approach based on Chemprop that processes two molecules simultaneously and learns to predict proper…
  ☆46Updated 11 months ago
• samplchallenges / SAMPL9
  ☆29Updated last year
• cgrambow / ard_gsm
  Automated reaction discovery and dataset generation with the growing string method
  ☆17Updated 5 years ago
• NetPharMedGroup / publication_fingerprint
  code for Zagidullin et al 2021 "Comparative analysis of molecular fingerprints in prediction of drug combination effects"
  ☆16Updated 2 years ago
• atomistic-machine-learning / cG-SchNet
  cG-SchNet - a conditional generative neural network for 3d molecular structures
  ☆57Updated last year
• learningmatter-mit / Coarse-Graining-Auto-encoders
  ☆21Updated 5 years ago
• NREL / nfp
  Keras layers for end-to-end learning with rdkit and pymatgen
  ☆57Updated 11 months ago