Alternatives and similar repositories for MolSets

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

• atomistic-machine-learning / schnetpack-gschnet
  G-SchNet extension for SchNetPack
  ☆60Updated 9 months ago
• owencqueen / PolymerGNN
  Polymer property prediction with GNNs and deep set learning.
  ☆22Updated 2 years ago
• PEJpOhno / SMiPoly
  rule-based virtual polymer library generator
  ☆41Updated 2 weeks ago
• olsenlabmit / BCDB
  The Block Copolymer Phase Behavior Database (BCDB)
  ☆18Updated last year
• coleygroup / polymer-chemprop
  Message Passing Neural Networks for Molecule Property Prediction
  ☆44Updated 2 years ago
• luigibonati / data-driven-CVs
  Supporting material for the paper "Data driven collective variables for enhanced sampling"
  ☆19Updated last year
• ccdc-opensource / csd-python-api-scripts
  Example scripts using the CSD Python API
  ☆75Updated 2 weeks ago
• Ramprasad-Group / polyVERSE
  polyVERSE is a comprehensive repository of informatics-ready datasets curated by the Ramprasad Group.
  ☆20Updated 2 months ago
• Ramprasad-Group / canonicalize_psmiles
  Tool for the canonicalization of Polymer SMILES (P🙂) strings
  ☆27Updated 11 months ago
• NREL / m2p
  ☆31Updated 3 weeks ago
• xiaoruiDong / RDMC
  Reaction Data and Molecular Conformers (RDMC) is a package dealing with reactions, molecules, conformers, majorly in 3D.
  ☆27Updated 4 months ago
• learningmatter-mit / Chem-prop-pred
  Repository for predicting conductivities through Arrhenius parameters for polymer electrolytes.
  ☆21Updated last year
• TRI-AMDD / PolyGen
  ☆17Updated 2 months ago
• webbtheosim / poly-topoGNN-vae
  ☆17Updated last year
• RUIMINMA1996 / PI1M
  A benchmark dataset for polymer informatics.
  ☆73Updated 4 years ago
• ChangwenXu98 / TransPolymer
  Implementation of "TransPolymer: a Transformer-based language model for polymer property predictions" in PyTorch
  ☆72Updated last year
• NREL / alfabet
  Machine learning predictions of bond dissociation energy
  ☆63Updated 10 months ago
• mjwen / bondnet
  A graph neural network for the prediction of bond dissociation energies for molecules of any charge.
  ☆63Updated 2 years ago
• cyye001 / Con-CDVAE
  This is a conditionally generative model for crystal structures based on a modified version of CDVAE.
  ☆34Updated 3 weeks ago
• Ramprasad-Group / psmiles
  Fun with P🙂s strings - canonicalize, randomize, dimerize, fingerprint
  ☆34Updated 11 months ago
• aspuru-guzik-group / Tartarus
  A Benchmarking Platform for Realistic And Practical Inverse Molecular Design
  ☆77Updated 2 months ago
• Ramprasad-Group / PSP
  PSP is a python toolkit for predicting atomic-level structural models for a range of polymer geometries.
  ☆43Updated last year
• coleygroup / ML4MolEng
  Materials for the course Machine Learning for Molecular Engineering (3/7/10/20.C01/C51)
  ☆23Updated 3 months ago
• isayevlab / aimnetnse
  AIMNet-NSE model
  ☆45Updated last year
• JoshRackers / equivariant_electron_density
  Generate and predict molecular electron densities with Euclidean Neural Networks
  ☆48Updated last year
• atomistic-machine-learning / cG-SchNet
  cG-SchNet - a conditional generative neural network for 3d molecular structures
  ☆61Updated 2 years ago
• onecoinbuybus / chemoinformatics
  ☆49Updated last year
• nityasagarjena / PaiNN-model
  This is a simple but efficient implementation of PaiNN-model for constructing machine learning interatomic potentials
  ☆21Updated 2 years ago
• jintuzhang / gnncv
  Descriptors-free Collective Variables From Geometric Graph Neural Networks.
  ☆11Updated 7 months ago
• chenruduan / OAReactDiff
  An object-aware diffusion model for generating chemical reactions
  ☆134Updated last year