Alternatives and similar repositories for GNN_IAC

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

• jeffrichardchemistry / pySiRC
  Simple web application for prediction of reaction rate constant through machine learning models using molecular fingerprints.
  ☆13Updated 3 years ago
• edgarsmdn / GH-GNN
  Gibbs-Helmholtz Graph Neural Network
  ☆18Updated last year
• PEESEgroup / Pure-Component-Property-Estimation
  ☆28Updated 2 years ago
• curieshicy / JRgui
  Python GUI program for a quick estimation of physicochemical properties of molecules.
  ☆42Updated 6 years ago
• TUHH-TVT / openCOSMO-RS_py
  ☆71Updated last month
• usnistgov / COSMOSAC
  A Benchmark Implementation of COSMO-SAC
  ☆64Updated last week
• schwallergroup / chaos
  ☆18Updated 10 months ago
• EPiCs-group / chemspax
  A Python tool for local chemical space exploration of any structure based on their 3D geometry
  ☆13Updated 8 months ago
• Bene94 / SMILES2PropertiesTransformer
  A smile is all you need: Predicting limiting activity coefficients from SMILES with natural language processing
  ☆23Updated 9 months ago
• PEJpOhno / SMiPoly
  rule-based virtual polymer library generator
  ☆37Updated last week
• TUHH-TVT / openCOSMO-RS_cpp
  ☆17Updated 2 months ago
• ecrl / graphchem
  Graph-based machine learning for chemical property prediction
  ☆32Updated 4 months ago
• NREL / m2p
  ☆30Updated 10 months ago
• SigmanGroup / Multiobjective_Optimization
  10.26434/chemrxiv-2022-qqxd1
  ☆9Updated 2 years ago
• TUHH-TVT / openCOSMO-RS_conformer_pipeline
  ☆23Updated 2 months ago
• IUPAC / WFChemCookbook
  The IUPAC WorldFAIR Cookbook for FAIR chemical data
  ☆25Updated last month
• SimonEnsemble / multi-fidelity-BO-of-COFs-for-Xe-Kr-seps
  ☆11Updated last year
• lvpp / sigma
  LVPP sigma-profile database + COSMO-SAC parametrizations
  ☆63Updated 2 weeks ago
• ReactionMechanismGenerator / AutoTST
  AutoTST: A framework to perform automated transition state theory calculations
  ☆39Updated 10 months ago
• IUPAC / Dissociation-Constants
  This repository includes pKa data digitized and curated from reference books published by IUPAC.
  ☆58Updated last month
• bafgreat / mofstructure
  A python package to deconstruct MOFs into building units, compute porosity, remove unbound guests and compute cheminfomatic data of build…
  ☆19Updated 2 months ago
• kjappelbaum / ml_molsim
  Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)
  ☆27Updated last year
• richardjgowers / zeoplusplus
  Mirror of http://zeoplusplus.org/
  ☆9Updated 7 years ago
• AC-BO-Hackathon / ac-bo-hackathon.github.io
  ☆10Updated 2 weeks ago
• malcolmsimgithub / ChemOS2.0
  ☆18Updated last year
• maserasgroup-repo / pyssian
  Pyssian is an object oriented library for parsing Gaussian logfiles and input files which aims to facilitate the everyday scripting of co…
  ☆19Updated last month
• simonmb / fragmentation_algorithm_paper
  Two algorithms to fragment molecules into specified molecular subunits (e.g. functional groups)
  ☆35Updated 3 years ago
• cambiegroup / flowchem
  Flowchem is an application to simplify the control of instruments and devices commonly found in chemistry labs.
  ☆16Updated last week
• uiocompcat / HyDGL
  Python parser for generating descriptive graphs from Natural Bond Orbital data ready for use in Graph Neural Networks.
  ☆12Updated last month
• olsenlabmit / BCDB
  The Block Copolymer Phase Behavior Database (BCDB)
  ☆18Updated last year