Alternatives and similar repositories for PolyMetriX

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

• aspuru-guzik-group / MERMaid
  Multimodal aid for mining of chemical reactions from PDFs
  ☆32Updated 5 months ago
• mlederbauer / awesome-learning-digital-chemistry
  a curated list of resources for everyone interested in learning about digital chemistry
  ☆34Updated 3 months ago
• lanl / Architector
  The architector python package - for 3D metal complex design. C22085
  ☆74Updated 2 weeks ago
• IBM / polymer_property_prediction
  A Python library for prediction of polymeric material properties.
  ☆22Updated 3 years ago
• qcscine / chemoton
  ☆54Updated 2 months ago
• mjwen / bondnet
  A graph neural network for the prediction of bond dissociation energies for molecules of any charge.
  ☆65Updated 3 months ago
• PEJpOhno / SMiPoly
  rule-based virtual polymer library generator
  ☆47Updated last week
• uiocompcat / tmQM
  tmQM dataset files
  ☆60Updated 9 months ago
• chimie-paristech-CTM / TS-tools
  This is the repository corresponding to the TS-tools project.
  ☆25Updated 3 months ago
• NREL / m2p
  ☆35Updated 5 months ago
• isayevlab / aimnetnse
  AIMNet-NSE model
  ☆46Updated 2 years ago
• Ramprasad-Group / PSP
  PSP is a python toolkit for predicting atomic-level structural models for a range of polymer geometries.
  ☆46Updated last year
• patonlab / DBSTEP
  DBSTEP: DFT-based Steric Parameters - python-based tool to extract molecular shape and steric descriptors from essentially any structure …
  ☆55Updated last year
• aspuru-guzik-group / Tartarus
  A Benchmarking Platform for Realistic And Practical Inverse Molecular Design
  ☆77Updated 7 months ago
• jschrier / SynthGPT
  Code and Data for "Large Language Models for Inorganic Synthesis Prediction"
  ☆32Updated last year
• rxn4chemistry / nmr-to-structure
  Prediction molecular structure from NMR spectra
  ☆36Updated last year
• kjappelbaum / ml_molsim
  Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)
  ☆28Updated last year
• doyle-lab-ucla / edboplus
  EDBO+. Bayesian reaction optimization as a tool for chemical synthesis.
  ☆87Updated 3 months ago
• mjwen / rxnrep
  Contrastive pretraining to learn chemical reaction representations (RxnRep) for downstream tasks.
  ☆34Updated 3 years ago
• argonne-lcf / ChemGraph
  Agentic framework for computational chemistry and materials science workflows
  ☆43Updated last week
• olsenlabmit / BigSMILES
  An open-source effort towards accessible polymer data
  ☆40Updated 4 years ago
• hkqiu / Unified_ML4Polymers
  Unified machine learning model for predicting polymer properties through human language instructions
  ☆25Updated 7 months ago
• Ramprasad-Group / canonicalize_psmiles
  Tool for the canonicalization of Polymer SMILES (P🙂) strings
  ☆33Updated last year
• Exscientia / physicsml
  A package for all physics based/related models
  ☆54Updated last year
• heid-lab / chemtorch
  Modular deep learning framework for chemical reactions
  ☆56Updated last week
• cgrambow / ard_gsm
  Automated reaction discovery and dataset generation with the growing string method
  ☆21Updated 5 years 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
• hesther / reactiondatabase
  A database of reaction properties containing the atom-mapped reaction SMILES and the target properties.
  ☆34Updated last year
• hjkgrp / MOFSimplify
  The MOF website for property prediction and community engagement.
  ☆38Updated last month
• duartegroup / mlp-train
  MLP training for molecular systems
  ☆55Updated last week