Alternatives and similar repositories for SchNet4AIM

Users that are interested in SchNet4AIM are comparing it to the libraries listed below

• coleygroup / polymer-chemprop
  Message Passing Neural Networks for Molecule Property Prediction
  ☆40Updated 2 years ago
• samplchallenges / SAMPL9
  ☆29Updated last year
• zachglick / apnet
  ☆14Updated 9 months ago
• TheJacksonLab / OpenMacromolecularGenome
  ☆20Updated 4 months ago
• seonghann / tsdiff
  Diffusion model for transition state prediction
  ☆35Updated last year
• mjwen / rxnrep
  Contrastive pretraining to learn chemical reaction representations (RxnRep) for downstream tasks.
  ☆33Updated 2 years ago
• mme-ucl / MFI
  ☆12Updated last week
• nobiastx / diffusion-conformer
  Diffusion-based molecule conformer generation
  ☆41Updated last year
• dptech-corp / Uni-pKa
  The official repository of Uni-pKa
  ☆62Updated 2 months ago
• 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…
  ☆27Updated 11 months ago
• isayevlab / aimnetcentral
  ☆25Updated last week
• schwallergroup / saturn
  Sample-efficient Generative Molecular Design using Memory Manipulation
  ☆55Updated 2 weeks ago
• Academich / reagents
  Reagent prediction with Molecular Transformer. Improvement of data for reaction product prediction in a self-supervised fashion.
  ☆24Updated 8 months ago
• iribirii / icons-for-chemists
  ☆13Updated last year
• SEDenmarkLab / molli
  Molecular Library Toolbox
  ☆58Updated 2 weeks ago
• iribirii / smiles2svg
  ☆27Updated last year
• raghurama123 / qm9pack
  A Python package for data-mining the QM9 dataset
  ☆17Updated 3 months ago
• JingHuangLab / openmm_deepmd_plugin
  ☆22Updated last week
• yanfeiguan / reactivity_predictions_substitution
  Platforms to predict reactivity for substitution reactions.
  ☆20Updated 4 years ago
• aspuru-guzik-group / dionysus
  For analysis of calibration, performance, and generalizability of probabilistic models on small molecular datasets. Paper on RSC Digital …
  ☆20Updated 2 years ago
• MolecularAI / maize-contrib
  Contributed and additional nodes for maize
  ☆14Updated 2 months ago
• hesther / reactiondatabase
  A database of reaction properties containing the atom-mapped reaction SMILES and the target properties.
  ☆33Updated last year
• adalke / mmpdb
  A package to identify matched molecular pairs and use them to predict property changes.
  ☆24Updated last year
• smu-tao-group / LAST
  LAST: Latent Space Assisted Adaptive Sampling for Protein Trajectories
  ☆12Updated 2 years ago
• Shualdon / QupKake
  ☆28Updated last year
• KMNitesh05 / GROMACS_tutorial
  ☆40Updated 2 years ago
• cgrambow / ard_gsm
  Automated reaction discovery and dataset generation with the growing string method
  ☆20Updated 5 years ago
• lab-cosmo / flashmd
  ☆17Updated last week
• EBjerrum / pdchemchain
  Rapid construction of chemical pipelines in interactive notebooks and cli usage
  ☆12Updated 9 months ago
• PodewitzLab / PyConSolv
  ☆24Updated 8 months ago