Alternatives and similar repositories for pytorch-dimenet

Users that are interested in pytorch-dimenet are comparing it to the libraries listed below

• risilab / cormorant
  Codebase for Cormorant Neural Networks
  ☆60Updated 3 years ago
• atomistic-machine-learning / G-SchNet
  G-SchNet - a generative model for 3d molecular structures
  ☆145Updated 2 years ago
• kyonofx / MDsim
  [TMLR 2023] Training and simulating MD with ML force fields
  ☆115Updated last year
• arthurkosmala / EwaldMP
  Reference implementation of "Ewald-based Long-Range Message Passing for Molecular Graphs" (ICML 2023)
  ☆51Updated 2 years ago
• TUM-DAML / gemnet_pytorch
  GemNet model in PyTorch, as proposed in "GemNet: Universal Directional Graph Neural Networks for Molecules" (NeurIPS 2021)
  ☆214Updated 2 years ago
• zetayue / MXMNet
  Source code for "Molecular Mechanics-Driven Graph Neural Network with Multiplex Graph for Molecular Structures" (NeurIPS 2020 Workshop)
  ☆73Updated 2 years ago
• JoshRackers / equivariant_electron_density
  Generate and predict molecular electron densities with Euclidean Neural Networks
  ☆49Updated 2 years ago
• atomistic-machine-learning / schnetpack-gschnet
  G-SchNet extension for SchNetPack
  ☆63Updated 2 months ago
• 20171130 / Equivariant-NN-Zoo
  A library for building equivariant neural networks and a zoo of implementations & examples.
  ☆31Updated 3 years ago
• OUnke / SpookyNet
  Reference implementation of "SpookyNet: Learning force fields with electronic degrees of freedom and nonlocal effects"
  ☆82Updated 3 years ago
• keiradams / ChIRo
  Public Implementation of ChIRo from "Learning 3D Representations of Molecular Chirality with Invariance to Bond Rotations"
  ☆56Updated 4 years ago
• davkovacs / BOTNet-datasets
  This repo contains the datasets used for the paper The Design Space of E(3)-Equivariant Atom-Centered Interatomic Potentials.
  ☆19Updated 3 years ago
• blondegeek / e3nn_tutorial
  repository and website for tutorials on 3d Euclidean equivariant neural networks
  ☆76Updated 4 years ago
• ASK-Berkeley / EScAIP
  [NeurIPS 2024] Official implementation of the Efficiently Scaled Attention Interatomic Potential
  ☆57Updated 3 months ago
• thu-wangz17 / HermNet
  Heterogeneous relational message passing networks (HermNet)
  ☆14Updated 3 years ago
• facebookresearch / JMP
  Code for “From Molecules to Materials Pre-training Large Generalizable Models for Atomic Property Prediction”.
  ☆61Updated last year
• BaratiLab / GAMD
  Data and code for graph neural network accelerated molecular dynamics
  ☆42Updated 3 years ago
• tummfm / jax-dimenet
  Jax / Haiku implementation of DimeNet++.
  ☆18Updated 3 years ago
• sarpaykent / GotenNet
  [ICLR 2025] GotenNet: Rethinking Efficient 3D Equivariant Graph Neural Networks
  ☆60Updated 3 months ago
• kyonofx / mlcgmd
  [TMLR 2023] Simulate time-integrated coarse-grained MD with multi-scale graph neural networks
  ☆74Updated 2 years ago
• TUM-DAML / gemnet_tf
  GemNet model in TensorFlow, as proposed in "GemNet: Universal Directional Graph Neural Networks for Molecules" (NeurIPS 2021)
  ☆27Updated 2 years ago
• AlexDuvalinho / geometric-gnns
  List of Geometric GNNs for 3D atomic systems
  ☆119Updated last year
• ACEsuit / mace-layer
  Higher order equivariant graph neural networks for 3D point clouds
  ☆46Updated 2 years ago
• atomistic-machine-learning / cG-SchNet
  cG-SchNet - a conditional generative neural network for 3d molecular structures
  ☆65Updated 2 years ago
• nyu-dl / dl4chem-mgm
  ☆69Updated 3 years ago
• coleygroup / polymer-chemprop
  Message Passing Neural Networks for Molecule Property Prediction
  ☆49Updated 3 years ago
• RishikeshMagar / Crystal-Twins
  ☆19Updated 2 years ago
• NREL / nfp
  Keras layers for end-to-end learning with rdkit and pymatgen
  ☆62Updated last year
• AdeeshKolluru / AdsorbDiff
  [ICML'24] Adsorbate Placement via Conditional Denoising Diffusion
  ☆23Updated last year
• ccr-cheng / InfGCN-pytorch
  Official implementation of the NeurIPS 23 spotlight paper of ♾️InfGCN♾️.
  ☆16Updated 2 years ago