Alternatives and similar repositories for PolymerGNN

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

• atomistic-machine-learning / schnetpack-gschnet
  G-SchNet extension for SchNetPack
  ☆63Updated 2 months ago
• coleygroup / polymer-chemprop
  Message Passing Neural Networks for Molecule Property Prediction
  ☆49Updated 3 years ago
• PEJpOhno / SMiPoly
  rule-based virtual polymer library generator
  ☆47Updated last month
• ccdc-opensource / csd-python-api-scripts
  Example scripts using the CSD Python API
  ☆86Updated last month
• aspuru-guzik-group / Tartarus
  A Benchmarking Platform for Realistic And Practical Inverse Molecular Design
  ☆78Updated 8 months ago
• cuitaoyong / GPIP
  ☆18Updated last year
• Ramprasad-Group / polyVERSE
  polyVERSE is a comprehensive repository of informatics-ready datasets curated by the Ramprasad Group.
  ☆30Updated last week
• Ramprasad-Group / canonicalize_psmiles
  Tool for the canonicalization of Polymer SMILES (P🙂) strings
  ☆34Updated last year
• seonghann / tsdiff
  Diffusion model for transition state prediction
  ☆44Updated 2 years ago
• chenruduan / OAReactDiff
  An object-aware diffusion model for generating chemical reactions
  ☆143Updated last year
• luigibonati / data-driven-CVs
  Supporting material for the paper "Data driven collective variables for enhanced sampling"
  ☆20Updated last year
• Exscientia / physicsml
  A package for all physics based/related models
  ☆54Updated last year
• isayevlab / aimnetnse
  AIMNet-NSE model
  ☆47Updated 2 years ago
• learningmatter-mit / liflow
  Flow matching for accelerated simulation of atomic transport
  ☆56Updated 3 months ago
• NatLabRockies / m2p
  ☆35Updated 6 months ago
• jintuzhang / gnncv
  Descriptors-free Collective Variables From Geometric Graph Neural Networks.
  ☆12Updated last year
• Matgen-project / MOFNet
  Deep learning model for predicting adsorption isotherms of MOFs
  ☆16Updated 3 years ago
• TRI-AMDD / PolyGen
  ☆25Updated 8 months ago
• TheJacksonLab / OpenMacromolecularGenome
  ☆21Updated 11 months ago
• hkqiu / Unified_ML4Polymers
  Unified machine learning model for predicting polymer properties through human language instructions
  ☆26Updated 8 months ago
• isayevlab / aimnetcentral
  AIMNet2: Fast and accurate machine-learned interatomic potential for molecular dynamics simulations
  ☆63Updated 3 weeks ago
• RUIMINMA1996 / PI1M
  A benchmark dataset for polymer informatics.
  ☆85Updated 4 years ago
• xiaoruiDong / RDMC
  Reaction Data and Molecular Conformers (RDMC) is a package dealing with reactions, molecules, conformers, majorly in 3D.
  ☆28Updated 9 months ago
• nobiastx / diffusion-conformer
  Diffusion-based molecule conformer generation
  ☆45Updated last year
• NTU-MedAI / MolFrag
  Obtain and organize all feasible fragmentation of molecular methods
  ☆35Updated 2 years ago
• mjwen / bondnet
  A graph neural network for the prediction of bond dissociation energies for molecules of any charge.
  ☆66Updated 4 months ago
• aspuru-guzik-group / JANUS
  Code for the paper "JANUS: Parallel Tempered Genetic Algorithm Guided by Deep Neural Networks for Inverse Molecular Design"
  ☆86Updated 3 years ago
• arcann-chem / arcann_training
  An automated enhanced sampling generation of training sets for chemically reactive machine learning interatomic potentials
  ☆22Updated 6 months ago
• IBM / trajcast
  TrajCast: Force-Free MD Through Autoregressive Equivariant Networks
  ☆59Updated 4 months ago
• mlederbauer / awesome-learning-digital-chemistry
  a curated list of resources for everyone interested in learning about digital chemistry
  ☆35Updated 4 months ago