Alternatives and similar repositories for Chem-prop-pred

Users that are interested in Chem-prop-pred are comparing it to the libraries listed below

• Ramprasad-Group / polyVERSE
  polyVERSE is a comprehensive repository of informatics-ready datasets curated by the Ramprasad Group.
  ☆30Updated last month
• PEJpOhno / SMiPoly
  rule-based virtual polymer library generator
  ☆47Updated 2 weeks ago
• NREL / m2p
  ☆35Updated 5 months ago
• Henrium / MolSets
  Molecular graph deep sets learning for mixture property modeling.
  ☆30Updated 11 months ago
• hkqiu / Unified_ML4Polymers
  Unified machine learning model for predicting polymer properties through human language instructions
  ☆26Updated 8 months ago
• Ramprasad-Group / canonicalize_psmiles
  Tool for the canonicalization of Polymer SMILES (P🙂) strings
  ☆34Updated last year
• jenna-fromer / qPO
  ☆14Updated 11 months ago
• luigibonati / data-driven-CVs
  Supporting material for the paper "Data driven collective variables for enhanced sampling"
  ☆20Updated last year
• cuitaoyong / GPIP
  ☆18Updated last year
• xiaoruiDong / RDMC
  Reaction Data and Molecular Conformers (RDMC) is a package dealing with reactions, molecules, conformers, majorly in 3D.
  ☆28Updated 8 months ago
• doyle-lab-ucla / edboplus
  EDBO+. Bayesian reaction optimization as a tool for chemical synthesis.
  ☆88Updated 3 months ago
• Ramprasad-Group / PSP
  PSP is a python toolkit for predicting atomic-level structural models for a range of polymer geometries.
  ☆46Updated last year
• manny405 / mcse
  Molecular Crystal Simulation Library (mcse) is an open-source Python package for manipulating and analyzing molecular crystal structures
  ☆15Updated 3 years ago
• TRI-AMDD / PolyGen
  ☆25Updated 7 months ago
• jintuzhang / gnncv
  Descriptors-free Collective Variables From Geometric Graph Neural Networks.
  ☆11Updated last year
• owencqueen / PolymerGNN
  Polymer property prediction with GNNs and deep set learning.
  ☆25Updated 2 years ago
• mjwen / rxnrep
  Contrastive pretraining to learn chemical reaction representations (RxnRep) for downstream tasks.
  ☆34Updated 3 years ago
• GOMC-WSU / py-MCMD
  This python code creates hybrid MD/MC (NAMD/GOMC) simulations for the NVT, NPT, GCMC, and GEMC-NVT ensembles
  ☆45Updated last month
• kaist-amsg / Synthesizability-PU-CGCNN
  ☆35Updated 3 years ago
• SimonEnsemble / multi-fidelity-BO-of-COFs-for-Xe-Kr-seps
  ☆15Updated 2 years ago
• zhaoqy1996 / YARP
  ☆50Updated 3 years ago
• mjwen / bondnet
  A graph neural network for the prediction of bond dissociation energies for molecules of any charge.
  ☆66Updated 3 months ago
• arcann-chem / arcann_training
  An automated enhanced sampling generation of training sets for chemically reactive machine learning interatomic potentials
  ☆22Updated 6 months ago
• helgestein / helao-pub
  hierachical automation of the natural sciences
  ☆23Updated 10 months ago
• olsenlabmit / BCDB
  The Block Copolymer Phase Behavior Database (BCDB)
  ☆20Updated last year
• jschrier / SynthGPT
  Code and Data for "Large Language Models for Inorganic Synthesis Prediction"
  ☆32Updated last year
• ccdc-opensource / csd-python-api-scripts
  Example scripts using the CSD Python API
  ☆85Updated 3 weeks ago
• uiocompcat / tmQM
  tmQM dataset files
  ☆61Updated 9 months ago
• hesther / reactiondatabase
  A database of reaction properties containing the atom-mapped reaction SMILES and the target properties.
  ☆34Updated last year
• RUIMINMA1996 / PI1M
  A benchmark dataset for polymer informatics.
  ☆84Updated 4 years ago