Alternatives and similar repositories for PolymerGNN

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

• TRI-AMDD / PolyGen
  ☆14Updated 2 weeks ago
• coleygroup / polymer-chemprop
  Message Passing Neural Networks for Molecule Property Prediction
  ☆40Updated 2 years ago
• Ramprasad-Group / canonicalize_psmiles
  Tool for the canonicalization of Polymer SMILES (P🙂) strings
  ☆23Updated 8 months ago
• figotj / Tg_Benchmarking
  ☆19Updated 3 years ago
• PEJpOhno / SMiPoly
  rule-based virtual polymer library generator
  ☆36Updated last week
• Matgen-project / MOFNet
  Deep learning model for predicting adsorption isotherms of MOFs
  ☆14Updated 2 years ago
• RUIMINMA1996 / PI1M
  A benchmark dataset for polymer informatics.
  ☆62Updated 4 years ago
• parkjunkil / MOFFUSION
  Multi-modal conditioning diffusion model for MOFs generation
  ☆28Updated 3 months ago
• atomistic-machine-learning / schnetpack-gschnet
  G-SchNet extension for SchNetPack
  ☆58Updated 6 months ago
• cuitaoyong / GPIP
  ☆17Updated 9 months ago
• nityasagarjena / PaiNN-model
  This is a simple but efficient implementation of PaiNN-model for constructing machine learning interatomic potentials
  ☆19Updated 2 years ago
• arcann-chem / arcann_training
  An automated enhanced sampling generation of training sets for chemically reactive machine learning interatomic potentials
  ☆16Updated 7 months ago
• Ramprasad-Group / psmiles
  Fun with P🙂s strings - canonicalize, randomize, dimerize, fingerprint
  ☆32Updated 8 months ago
• DeepSorption / DeepSorption1.0
  ☆12Updated last year
• ixsluo / cond-cdvae
  An SE(3)-invariant autoencoder for generating the periodic structure of materials [ICLR 2022]
  ☆22Updated 7 months ago
• luigibonati / data-driven-CVs
  Supporting material for the paper "Data driven collective variables for enhanced sampling"
  ☆18Updated 11 months ago
• JorenBE / GPT-Challenge
  ☆12Updated 7 months ago
• ccdc-opensource / csd-python-api-scripts
  Example scripts using the CSD Python API
  ☆73Updated 2 weeks ago
• TheJacksonLab / OpenMacromolecularGenome
  ☆18Updated 3 months ago
• jintuzhang / gnncv
  Descriptors-free Collective Variables From Geometric Graph Neural Networks.
  ☆10Updated 5 months ago
• olsenlabmit / BCDB
  The Block Copolymer Phase Behavior Database (BCDB)
  ☆18Updated last year
• seonghann / tsdiff
  Diffusion model for transition state prediction
  ☆34Updated last year
• ACEsuit / mace-off
  MACE-OFF23 models
  ☆33Updated 4 months ago
• Henrium / MolSets
  Molecular graph deep sets learning for mixture property modeling.
  ☆22Updated 4 months ago
• zhaoqy1996 / YARP
  ☆43Updated 2 years ago
• eltonpan / zeosyn_dataset
  ZeoSyn: A Comprehensive Zeolite Synthesis Dataset Enabling Machine-learning Rationalization of Hydrothermal Parameters (ACS Central Scien…
  ☆26Updated 7 months ago
• rxn4chemistry / nmr-to-structure
  Prediction molecular structure from NMR spectra
  ☆30Updated last year
• kyunghoonlee777 / pyMCD
  python code for Multi-Coordinate Driving (MCD) method
  ☆13Updated 10 months ago
• JoshRackers / equivariant_electron_density
  Generate and predict molecular electron densities with Euclidean Neural Networks
  ☆48Updated last year
• yanfeiguan / QM_descriptors_calculation
  ☆17Updated 4 years ago