Alternatives and similar repositories for polymer-chemprop

Users that are interested in polymer-chemprop are comparing it to the libraries listed below

• aspuru-guzik-group / Tartarus
  A Benchmarking Platform for Realistic And Practical Inverse Molecular Design
  ☆77Updated 5 months ago
• mjwen / bondnet
  A graph neural network for the prediction of bond dissociation energies for molecules of any charge.
  ☆64Updated last month
• atomistic-machine-learning / schnetpack-gschnet
  G-SchNet extension for SchNetPack
  ☆61Updated 11 months ago
• atomistic-machine-learning / cG-SchNet
  cG-SchNet - a conditional generative neural network for 3d molecular structures
  ☆62Updated 2 years ago
• owencqueen / PolymerGNN
  Polymer property prediction with GNNs and deep set learning.
  ☆24Updated 2 years ago
• wwang2 / CoarseGrainingVAE
  Geometric super-resolution for molecular geometries
  ☆41Updated 3 years ago
• aspuru-guzik-group / JANUS
  Code for the paper "JANUS: Parallel Tempered Genetic Algorithm Guided by Deep Neural Networks for Inverse Molecular Design"
  ☆84Updated 3 years ago
• coleygroup / polymer-chemprop-data
  Supplementary Data for "A graph representation of molecular ensembles for polymer property prediction"
  ☆21Updated 2 years ago
• NREL / alfabet
  Machine learning predictions of bond dissociation energy
  ☆65Updated last year
• seonghann / tsdiff
  Diffusion model for transition state prediction
  ☆42Updated last year
• rnepal2 / Solubility-Prediction-with-Graph-Neural-Networks
  GNN, GCN, Molecular Solubility, RDKit, Cheminformatics
  ☆44Updated 4 months ago
• dptech-corp / Uni-pKa
  The official repository of Uni-pKa
  ☆79Updated 6 months ago
• isayevlab / aimnetnse
  AIMNet-NSE model
  ☆46Updated last year
• pnnl / FragNet
  A Graph Neural Network for molecular property prediction with four levels of Interpretability.
  ☆24Updated last month
• NTU-MedAI / MolFrag
  Obtain and organize all feasible fragmentation of molecular methods
  ☆33Updated 2 years ago
• TheJacksonLab / OpenMacromolecularGenome
  ☆20Updated 7 months ago
• rxn4chemistry / OpenNMT-py
  RXN fork of OpenNMT-py - Open Source Neural Machine Translation in PyTorch
  ☆26Updated last year
• hesther / reactiondatabase
  A database of reaction properties containing the atom-mapped reaction SMILES and the target properties.
  ☆34Updated last year
• rxn4chemistry / nmr-to-structure
  Prediction molecular structure from NMR spectra
  ☆34Updated last year
• webbtheosim / poly-topoGNN-vae
  ☆18Updated last year
• ncfrey / litmatter
  Rapid experimentation and scaling of deep learning models on molecular and crystal graphs.
  ☆75Updated last year
• davidbuterez / multi-fidelity-gnns-for-drug-discovery-and-quantum-mechanics
  Source code accompanying the 'Transfer learning with graph neural networks for improved molecular property prediction in the multi-fideli…
  ☆30Updated 3 months ago
• nobiastx / diffusion-conformer
  Diffusion-based molecule conformer generation
  ☆42Updated last year
• rinikerlab / GNNImplicitSolvent
  Implicit Solvent Approach Based on Generalised Born and Transferable Graph Neural Networks for Molecular Dynamics Simulations
  ☆50Updated 5 months ago
• torchmd / torchmd-protein-thermodynamics
  Tutorials and data necessary to reproduce the results of publication Machine Learning Coarse-Grained Potentials of Protein Thermodynamics
  ☆89Updated 8 months ago
• Frank-LIU-520 / DeepMoleNet
  Deep learning for molecules quantum chemistry properties prediction
  ☆40Updated 4 years ago
• seokhokang / reaction_yield_nn
  Uncertainty-aware prediction of chemical reaction yields with graph neural networks
  ☆24Updated 11 months ago
• lich-uct / syba
  Synthetic Bayesian Classification
  ☆47Updated 4 years ago
• PNNL-CompBio / ML_UVvisModels
  ☆13Updated last year
• tiwarylab / DDPM_REMD
  Denoising diffusion probabilistic models for replica exchange
  ☆24Updated 3 years ago