Alternatives and similar repositories for PolymerGNN:

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

• coleygroup / polymer-chemprop
  Message Passing Neural Networks for Molecule Property Prediction
  ☆39Updated 2 years ago
• Henrium / MolSets
  Molecular graph deep sets learning for mixture property modeling.
  ☆20Updated this week
• Matgen-project / MOFNet
  Deep learning model for predicting adsorption isotherms of MOFs
  ☆13Updated 2 years ago
• parkjunkil / MOFFUSION
  Multi-modal conditioning diffusion model for MOFs generation
  ☆19Updated 3 weeks ago
• Ramprasad-Group / canonicalize_psmiles
  Tool for the canonicalization of Polymer SMILES (P🙂) strings
  ☆19Updated 4 months ago
• TheJacksonLab / OpenMacromolecularGenome
  ☆15Updated 3 months ago
• figotj / Tg_Benchmarking
  ☆17Updated 2 years ago
• lowkc / solv_gnn
  GNNs for predicting solubility of molecules in organic solvents using PyTorch and DGL
  ☆11Updated 2 years ago
• atomistic-machine-learning / schnetpack-gschnet
  G-SchNet extension for SchNetPack
  ☆52Updated 2 months ago
• hkqiu / Unified_ML4Polymers
  Unified machine learning model for predicting polymer properties through human language instructions
  ☆14Updated last year
• luigibonati / data-driven-CVs
  Supporting material for the paper "Data driven collective variables for enhanced sampling"
  ☆16Updated 7 months ago
• coleygroup / polymer-chemprop-data
  Supplementary Data for "A graph representation of molecular ensembles for polymer property prediction"
  ☆19Updated 2 years ago
• DeepSorption / DeepSorption1.0
  ☆11Updated last year
• hesther / reactiondatabase
  A database of reaction properties containing the atom-mapped reaction SMILES and the target properties.
  ☆33Updated 9 months ago
• m-gallegos / SchNet4AIM
  This repository gathers the SchNet4AIM code along with some instructions and readme files.
  ☆13Updated 10 months ago
• ccdc-opensource / csd-python-api-scripts
  Example scripts using the CSD Python API
  ☆63Updated 3 weeks ago
• NTU-MedAI / MolFrag
  Obtain and organize all feasible fragmentation of molecular methods
  ☆29Updated last year
• rxn4chemistry / nmr-to-structure
  Prediction molecular structure from NMR spectra
  ☆26Updated 10 months ago
• RUIMINMA1996 / PI1M
  A benchmark dataset for polymer informatics.
  ☆58Updated 3 years ago
• PEJpOhno / SMiPoly
  rule-based virtual polymer library generator
  ☆27Updated last week
• cuitaoyong / GPIP
  ☆13Updated 5 months ago
• patonlab / Sterimol
  Calculate Sterimol Parameters from Sructure Input/Output Files
  ☆21Updated 4 years ago
• qai222 / LLM_organic_synthesis
  ☆24Updated 8 months ago
• seokhokang / reaction_yield_nn
  Uncertainty-aware prediction of chemical reaction yields with graph neural networks
  ☆23Updated 3 months ago
• ETHmodlab / lsfml
  Enabling late-stage drug diversification by high-throughput experimentation with geometric deep learning
  ☆18Updated last year
• NREL / m2p
  ☆28Updated 5 months ago
• GOMC-WSU / py-MCMD
  This python code creates hybrid MD/MC (NAMD/GOMC) simulations for the NVT, NPT, GCMC, and GEMC-NVT ensembles
  ☆36Updated 3 months ago
• Ramprasad-Group / psmiles
  Fun with P🙂s strings - canonicalize, randomize, dimerize, fingerprint
  ☆26Updated 4 months ago
• olsenlabmit / BCDB
  The Block Copolymer Phase Behavior Database (BCDB)
  ☆18Updated 10 months ago
• aspuru-guzik-group / Tartarus
  A Benchmarking Platform for Realistic And Practical Inverse Molecular Design
  ☆72Updated 9 months ago