Alternatives and similar repositories for GPT-Challenge

Users that are interested in GPT-Challenge are comparing it to the libraries listed below

• kaist-amsg / Synthesizability-PU-CGCNN
  ☆34Updated 3 years ago
• rxn4chemistry / nmr-to-structure
  Prediction molecular structure from NMR spectra
  ☆34Updated last year
• coleygroup / polymer-chemprop
  Message Passing Neural Networks for Molecule Property Prediction
  ☆47Updated 3 years ago
• NREL / m2p
  ☆35Updated 4 months ago
• mjwen / bondnet
  A graph neural network for the prediction of bond dissociation energies for molecules of any charge.
  ☆64Updated 2 months ago
• Tsotsalas-Group / MOF_Literature_Extraction
  ☆30Updated 4 years ago
• ccdc-opensource / csd-python-api-scripts
  Example scripts using the CSD Python API
  ☆83Updated last week
• Yeonghun1675 / L2M3
  Large Language Models Material Miner
  ☆45Updated 9 months ago
• learningmatter-mit / Chem-prop-pred
  Repository for predicting conductivities through Arrhenius parameters for polymer electrolytes.
  ☆23Updated last year
• argonne-lcf / ChemGraph
  Agentic framework for computational chemistry and materials science workflows
  ☆38Updated last week
• Ramprasad-Group / polyVERSE
  polyVERSE is a comprehensive repository of informatics-ready datasets curated by the Ramprasad Group.
  ☆25Updated 2 weeks ago
• TRI-AMDD / PolyGen
  ☆25Updated 6 months ago
• mjwen / rxnrep
  Contrastive pretraining to learn chemical reaction representations (RxnRep) for downstream tasks.
  ☆34Updated 3 years ago
• owencqueen / PolymerGNN
  Polymer property prediction with GNNs and deep set learning.
  ☆24Updated 2 years ago
• Ramprasad-Group / PSP
  PSP is a python toolkit for predicting atomic-level structural models for a range of polymer geometries.
  ☆45Updated last year
• isayevlab / aimnetnse
  AIMNet-NSE model
  ☆46Updated last year
• MSM-RAD-X-VMD-Plugin / PACKMOL-GUI
  An Integrated VMD Graphical User Interface for Molecular Packing
  ☆27Updated 10 months ago
• grimme-lab / crest
  Conformer-Rotamer Ensemble Sampling Tool based on the xtb Semiempirical Extended Tight-Binding Program Package
  ☆34Updated 3 months ago
• PEJpOhno / SMiPoly
  rule-based virtual polymer library generator
  ☆47Updated last month
• mlederbauer / awesome-learning-digital-chemistry
  a curated list of resources for everyone interested in learning about digital chemistry
  ☆30Updated 2 months ago
• uiocompcat / tmQM
  tmQM dataset files
  ☆57Updated 8 months ago
• RUIMINMA1996 / PI1M
  A benchmark dataset for polymer informatics.
  ☆79Updated 4 years ago
• atomistic-machine-learning / schnetpack-gschnet
  G-SchNet extension for SchNetPack
  ☆62Updated last week
• doyle-lab-ucla / edboplus
  EDBO+. Bayesian reaction optimization as a tool for chemical synthesis.
  ☆83Updated 2 months ago
• patonlab / DBSTEP
  DBSTEP: DFT-based Steric Parameters - python-based tool to extract molecular shape and steric descriptors from essentially any structure …
  ☆55Updated last year
• Henrium / MolSets
  Molecular graph deep sets learning for mixture property modeling.
  ☆25Updated 9 months ago
• patonlab / CASCADE
  CAlculation of NMR Chemical Shifts using Deep LEarning
  ☆58Updated 2 years ago
• cgrambow / ard_gsm
  Automated reaction discovery and dataset generation with the growing string method
  ☆21Updated 5 years ago
• patonlab / wSterimol
  Generate Boltzmann-weighted Sterimol Steric Parameters for Conformationally-Flexible Substituents
  ☆30Updated 3 years ago
• aspuru-guzik-group / selfies_tutorial
  ☆15Updated 4 years ago