Alternatives and similar repositories for AIRS

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

• torchmd / torchmd-net
  Training neural network potentials
  ☆419Updated last month
• vgsatorras / egnn
  ☆489Updated 3 years ago
• MinkaiXu / GeoDiff
  Implementation of GeoDiff: a Geometric Diffusion Model for Molecular Conformation Generation (ICLR 2022).
  ☆373Updated 2 years ago
• AI4QC / AI_for_Science_paper_collection
  List the AI for Science papers accepted by top conferences
  ☆118Updated 10 months ago
• ehoogeboom / e3_diffusion_for_molecules
  ☆516Updated 3 years ago
• amorehead / awesome-molecular-generation
  Awesome papers related to generative molecular modeling and design.
  ☆328Updated 6 months ago
• deepmodeling / Uni-Mol
  Official Repository for the Uni-Mol Series Methods
  ☆899Updated last month
• mir-group / nequip
  NequIP is a code for building E(3)-equivariant interatomic potentials
  ☆752Updated this week
• atomicarchitects / equiformer
  [ICLR 2023 Spotlight] Equiformer: Equivariant Graph Attention Transformer for 3D Atomistic Graphs
  ☆241Updated 5 months ago
• torchmd / torchmd
  End-To-End Molecular Dynamics (MD) Engine using PyTorch
  ☆647Updated 6 months ago
• txie-93 / cdvae
  An SE(3)-invariant autoencoder for generating the periodic structure of materials [ICLR 2022]
  ☆307Updated 11 months ago
• atomicarchitects / equiformer_v2
  [ICLR 2024] EquiformerV2: Improved Equivariant Transformer for Scaling to Higher-Degree Representations
  ☆275Updated 5 months ago
• gasteigerjo / dimenet
  DimeNet and DimeNet++ models, as proposed in "Directional Message Passing for Molecular Graphs" (ICLR 2020) and "Fast and Uncertainty-Awa…
  ☆327Updated last year
• lucidrains / egnn-pytorch
  Implementation of E(n)-Equivariant Graph Neural Networks, in Pytorch
  ☆480Updated 7 months ago
• mir-group / allegro
  Allegro is an open-source code for building highly scalable and accurate equivariant deep learning interatomic potentials
  ☆410Updated 2 weeks ago
• GLAD-RUC / GGNN4Science
  ☆126Updated last month
• AspirinCode / papers-for-molecular-design-using-DL
  List of Molecular and Material design using Generative AI and Deep Learning
  ☆830Updated last week
• learningmatter-mit / NeuralForceField
  Neural Network Force Field based on PyTorch
  ☆276Updated last month
• JuDFTteam / best-of-atomistic-machine-learning
  🏆 A ranked list of awesome atomistic machine learning projects ⚛️🧬💎.
  ☆517Updated last week
• microsoft / AI2BMD
  AI-powered ab initio biomolecular dynamics simulation
  ☆529Updated 5 months ago
• ur-whitelab / LLMs-in-science
  ☆262Updated 6 months ago
• atomistic-machine-learning / schnetpack
  SchNetPack - Deep Neural Networks for Atomistic Systems
  ☆855Updated this week
• MinkaiXu / GeoLDM
  Geometric Latent Diffusion Models for 3D Molecule Generation
  ☆252Updated 2 years ago
• TUM-DAML / gemnet_pytorch
  GemNet model in PyTorch, as proposed in "GemNet: Universal Directional Graph Neural Networks for Molecules" (NeurIPS 2021)
  ☆202Updated 2 years ago
• chaitjo / geometric-gnn-dojo
  Geometric GNN Dojo provides unified implementations and experiments to explore the design space of Geometric Graph Neural Networks (ICML …
  ☆500Updated last year
• lsj2408 / Transformer-M
  [ICLR 2023] One Transformer Can Understand Both 2D & 3D Molecular Data (official implementation)
  ☆213Updated 2 years ago
• ACEsuit / mace
  MACE - Fast and accurate machine learning interatomic potentials with higher order equivariant message passing.
  ☆792Updated last week
• chao1224 / MoleculeSTM
  Multi-modal Molecule Structure-text Model for Text-based Editing and Retrieval, Nat Mach Intell 2023 (https://www.nature.com/articles/s42…
  ☆230Updated 3 weeks ago
• materialsvirtuallab / matgl
  Graph deep learning library for materials
  ☆365Updated this week
• igashov / DiffLinker
  DiffLinker: Equivariant 3D-Conditional Diffusion Model for Molecular Linker Design
  ☆342Updated last year