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
  ☆30Updated 6 years ago
• learningmatter-mit / Coarse-Graining-Auto-encoders
  ☆21Updated 5 years ago
• markovmodel / pyemma_tutorials
  How to analyze molecular dynamics data with PyEMMA
  ☆75Updated 6 years ago
• isayevlab / aimnetnse
  AIMNet-NSE model
  ☆43Updated last year
• isayevlab / DRACON
  ☆17Updated last year
• ZimmermanGroup / ActiveTransfer
  ☆14Updated 2 years ago
• NREL / alfabet
  Machine learning predictions of bond dissociation energy
  ☆61Updated 8 months ago
• mjwen / rxnrep
  Contrastive pretraining to learn chemical reaction representations (RxnRep) for downstream tasks.
  ☆33Updated 2 years ago
• apahl / mol_frame
  Chemical Structure Handling for Pandas DataFrames
  ☆33Updated 2 years ago
• ASKCOS / askcos-data
  Data and model repository for the ASKCOS application
  ☆16Updated 3 years ago
• Becksteinlab / MDPOW
  Calculation of water/solvent partition coefficients with Gromacs.
  ☆27Updated 7 months ago
• davkovacs / MTExplainer
  This is an updated version of the MolecularTransformer of Schwaller et. al.
  ☆13Updated 3 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…
  ☆53Updated last year
• coleygroup / QM-augmented_GNN
  ☆19Updated 2 years ago
• GLambard / SMILES-X
  Autonomous characterization of molecular compounds from small datasets without descriptors
  ☆44Updated 2 years ago
• gmum / graph-representations
  Comparing graph representations for molecular features prediction
  ☆24Updated last year
• NREL / nfp
  Keras layers for end-to-end learning with rdkit and pymatgen
  ☆60Updated last year
• rxn4chemistry / OpenNMT-py
  RXN fork of OpenNMT-py - Open Source Neural Machine Translation in PyTorch
  ☆26Updated last year
• MobleyLab / SolvationToolkit
  In-house tools for setting up arbitrary solute-solvent mixtures for simulation in GROMACS, Amber, OpenMM or other codes
  ☆32Updated 4 years ago
• volkamerlab / maxsmi
  maxsmi: a guide to SMILES augmentation. Find the optimal SMILES augmentation for accurate molecular prediction.
  ☆31Updated last year
• MDAnalysis / membrane-curvature
  MDAnalysis tool to calculate membrane curvature.
  ☆32Updated 9 months ago
• coleygroup / polymer-chemprop
  Message Passing Neural Networks for Molecule Property Prediction
  ☆40Updated 2 years ago
• a1k12 / moleculetda
  A framework for using topological data analysis to extract structure/symmetry from scientific systems.
  ☆25Updated 2 years ago
• kaist-amsg / Synthesizability-PU-CGCNN
  ☆31Updated 3 years ago
• Frank-LIU-520 / DeepMoleNet
  Deep learning for molecules quantum chemistry properties prediction
  ☆41Updated 4 years ago
• cadd-synthetic / GASA
  Synthetic Accessible Prediction of Organic Compounds based on Graph Attention Mechanism
  ☆21Updated last year
• lucianlschan / Conformer-Geometry
  ☆12Updated 6 years ago
• alejandrosantanabonilla / pysoftk
  Python program for modelling and simulating polymers.
  ☆36Updated this week
• wjm41 / soapgp
  Molecular Property Prediction using GP with a SOAP kernel
  ☆21Updated 4 years ago
• jrwnter / mso
  Implementation of the method proposed in the paper "Efficient Multi-Objective Molecular Optimization in a Continuous Latent Space" by Rob…
  ☆79Updated 4 years ago