Alternatives and similar repositories for gnn-transformers:

Users that are interested in gnn-transformers are comparing it to the libraries listed below

• learningmatter-mit / Atomistic-Adversarial-Attacks
  Code for performing adversarial attacks on atomistic systems using NN potentials
  ☆36Updated 2 years ago
• zhenpengyao / Supramolecular_VAE
  ☆32Updated 4 years ago
• IBM / polymer_property_prediction
  A Python library for prediction of polymeric material properties.
  ☆16Updated 2 years ago
• xmwebb / GBCG
  ☆11Updated 6 years ago
• mir-group / nequip-input-files
  Input files for Batzner, S., Musaelian, A., Sun, L., Geiger, M., Mailoa, J. P., Kornbluth, M., ... & Kozinsky, B. (2021). E(3)-equivarian…
  ☆13Updated 3 years ago
• robashaw / basisopt
  Basis set optimization library for quantum chemistry
  ☆34Updated last year
• THGLab / NewtonNet
  A Newtonian message passing network for deep learning of interatomic potentials and forces
  ☆43Updated last week
• tummfm / chemtrain
  Training Neural Network potentials through customizable routines in JAX.
  ☆24Updated 2 months ago
• tummfm / difftre
  Learning neural network potentials from experimental data via Differentiable Trajectory Reweighting
  ☆31Updated last year
• aspuru-guzik-group / da_for_polymers
  Augmenting Polymer Datasets via Iterative Rearrangement
  ☆11Updated last year
• PV-Lab / ZoMBI
  Zooming Memory Based Initialization (ZoMBI) algorithm for discovery of optima within challenging needle-in-a-haystack (extreme data imbal…
  ☆16Updated last year
• tummfm / jax-dimenet
  Jax / Haiku implementation of DimeNet++.
  ☆18Updated 3 years ago
• cgrambow / ard_gsm
  Automated reaction discovery and dataset generation with the growing string method
  ☆20Updated 5 years ago
• shin1koda / dmf
  A Python implementation of the direct MaxFlux method for transition state search
  ☆27Updated 8 months ago
• ChemAI-Lab / ofdft_nflows
  Nomalizing flows for orbita-free DFT
  ☆10Updated 7 months ago
• olsenlabmit / BCDB
  The Block Copolymer Phase Behavior Database (BCDB)
  ☆18Updated last year
• rotskoff-group / thermodynamic-consistency
  ☆8Updated 2 years ago
• coleygroup / polymer-chemprop
  Message Passing Neural Networks for Molecule Property Prediction
  ☆39Updated 2 years ago
• ReactionMechanismGenerator / AutoTST
  AutoTST: A framework to perform automated transition state theory calculations
  ☆38Updated 8 months ago
• lamalab-org / mofdscribe
  An ecosystem for digital reticular chemistry
  ☆48Updated 7 months ago
• kjappelbaum / ml_molsim
  Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)
  ☆26Updated last year
• NREL / rlmolecule
  A reinforcement learning library for material and molecule optimization
  ☆30Updated last year
• THGLab / MLHessian-TSopt
  ☆16Updated 8 months ago
• MihailBogojeski / ml-dft
  A package for density functional approximation using machine learning.
  ☆26Updated 4 years ago
• Fung-Lab / StructRepGen
  Atomic Structure Generation from Reconstructing Structural Fingerprints
  ☆15Updated 2 years ago
• fabiannagel / schnax
  An implementation of SchNet in JAX and JAX-MD.
  ☆17Updated 3 years ago
• ekwan / cctk
  Python-based library for working with computational chemistry files
  ☆18Updated last month
• blondegeek / e3nn_symm_breaking
  Code repository for "Finding symmetry breaking order parameters with Euclidean Neural Networks"
  ☆14Updated 4 years ago
• coleygroup / polymer-chemprop-data
  Supplementary Data for "A graph representation of molecular ensembles for polymer property prediction"
  ☆19Updated 2 years ago
• argonne-lcf / molan
  Data analytics for molecular solids melting points
  ☆31Updated 2 years ago