Alternatives and similar repositories for torch-gauge

Users that are interested in torch-gauge are comparing it to the libraries listed below

• TUM-DAML / gemnet_tf
  GemNet model in TensorFlow, as proposed in "GemNet: Universal Directional Graph Neural Networks for Molecules" (NeurIPS 2021)
  ☆26Updated 2 years ago
• mjwen / rxnrep
  Contrastive pretraining to learn chemical reaction representations (RxnRep) for downstream tasks.
  ☆33Updated 2 years ago
• wwang2 / CoarseGrainingVAE
  Geometric super-resolution for molecular geometries
  ☆41Updated 3 years ago
• arthurkosmala / EwaldMP
  Reference implementation of "Ewald-based Long-Range Message Passing for Molecular Graphs" (ICML 2023)
  ☆50Updated 2 years ago
• ghutchis / conformer-benchmark
  Data and scripts for comprehensive benchmark of conformer relative energies
  ☆25Updated 5 years ago
• rinikerlab / EquivariantMultipoleGNN
  Equivariant GNN for the prediction of atomic multipoles up to quadrupoles.
  ☆30Updated 3 years ago
• torchmd / torchmd-cg
  Example to fit parameters and run CG simulations using TorchMD and Schnet
  ☆46Updated 3 years ago
• Frank-LIU-520 / DeepMoleNet
  Deep learning for molecules quantum chemistry properties prediction
  ☆41Updated 4 years ago
• mjwen / bondnet
  A graph neural network for the prediction of bond dissociation energies for molecules of any charge.
  ☆63Updated 2 years ago
• 20171130 / Equivariant-NN-Zoo
  A library for building equivariant neural networks and a zoo of implementations & examples.
  ☆32Updated 2 years ago
• MobleyLab / chemper
  Repository for Chemical Perception Sampling Tools
  ☆21Updated 11 months ago
• thomasple / FeNNol
  Force-field-enhanced Neural Networks optimized library
  ☆57Updated last week
• coleygroup / QM-augmented_GNN
  ☆19Updated 2 years ago
• ibayashi-hikaru / allegro-legato
  Robust NN MD simulator
  ☆20Updated last year
• atomicarchitects / symphony
  [ICLR'24] Symphony: Symmetry-Equivariant Point-Centered Spherical Harmonics for Molecule Generation
  ☆23Updated 4 months ago
• THGLab / NewtonNet
  A Newtonian message passing network for deep learning of interatomic potentials and forces
  ☆44Updated last month
• AdeeshKolluru / AdsorbDiff
  [ICML'24] Adsorbate Placement via Conditional Denoising Diffusion
  ☆18Updated last year
• MaxH1996 / PaiNN-in-PyG
  Implementing PaiNN in Pytorch Geometric
  ☆14Updated 3 years ago
• kyonofx / scdp
  [NeurIPS 2024] source code for "A Recipe for Charge Density Prediction"
  ☆35Updated 6 months ago
• coleygroup / polymer-chemprop-data
  Supplementary Data for "A graph representation of molecular ensembles for polymer property prediction"
  ☆20Updated 2 years ago
• MolecularAI / reaction-graph-link-prediction
  ☆14Updated 9 months ago
• kyonofx / MDsim
  [TMLR 2023] Training and simulating MD with ML force fields
  ☆111Updated 8 months ago
• valence-labs / OpenQDC
  Repository of Quantum Datasets Publicly Available
  ☆49Updated 3 weeks ago
• zubatyuk / aimnet2
  AIMNet2: Fast, accurate and transferable neural network interatomic potential
  ☆18Updated 8 months ago
• seonghann / tsdiff
  Diffusion model for transition state prediction
  ☆35Updated last year
• grimme-lab / MindlessGen
  Mindless molecule generator in a Python package.
  ☆37Updated 2 weeks ago
• deepmodeling / rid-kit
  Reinforced dynamics
  ☆49Updated 3 months ago
• cgrambow / ard_gsm
  Automated reaction discovery and dataset generation with the growing string method
  ☆20Updated 5 years ago
• Honza-R / NCIAtlas
  Computational chemistry benchmark data sets for non-covalent interactions
  ☆29Updated 6 months ago
• grimme-lab / crest
  Conformer-Rotamer Ensemble Sampling Tool based on the xtb Semiempirical Extended Tight-Binding Program Package
  ☆36Updated 2 weeks ago