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
  ☆464Updated last week
• vgsatorras / egnn
  ☆524Updated 3 years ago
• ehoogeboom / e3_diffusion_for_molecules
  ☆548Updated 3 years ago
• MinkaiXu / GeoDiff
  Implementation of GeoDiff: a Geometric Diffusion Model for Molecular Conformation Generation (ICLR 2022).
  ☆402Updated 2 years ago
• amorehead / awesome-molecular-generation
  Awesome papers related to generative molecular modeling and design.
  ☆339Updated 6 months ago
• atomicarchitects / equiformer_v2
  [ICLR 2024] EquiformerV2: Improved Equivariant Transformer for Scaling to Higher-Degree Representations
  ☆319Updated 11 months ago
• atomicarchitects / equiformer
  [ICLR 2023 Spotlight] Equiformer: Equivariant Graph Attention Transformer for 3D Atomistic Graphs
  ☆268Updated 11 months ago
• torchmd / torchmd
  End-To-End Molecular Dynamics (MD) Engine using PyTorch
  ☆680Updated last month
• AI4QC / AI_for_Science_paper_collection
  List the AI for Science papers accepted by top conferences
  ☆159Updated 4 months ago
• gasteigerjo / dimenet
  DimeNet and DimeNet++ models, as proposed in "Directional Message Passing for Molecular Graphs" (ICLR 2020) and "Fast and Uncertainty-Awa…
  ☆350Updated 2 years ago
• deepmodeling / Uni-Mol
  Official Repository for the Uni-Mol Series Methods
  ☆1,051Updated 8 months ago
• mir-group / nequip
  NequIP is a code for building E(3)-equivariant interatomic potentials
  ☆858Updated 3 weeks ago
• txie-93 / cdvae
  An SE(3)-invariant autoencoder for generating the periodic structure of materials [ICLR 2022]
  ☆355Updated last year
• lucidrains / egnn-pytorch
  Implementation of E(n)-Equivariant Graph Neural Networks, in Pytorch
  ☆519Updated last year
• GLAD-RUC / GGNN4Science
  ☆138Updated 7 months ago
• AspirinCode / papers-for-molecular-design-using-DL
  List of Molecular and Material design using Generative AI and Deep Learning
  ☆913Updated last week
• microsoft / AI2BMD
  AI-powered ab initio biomolecular dynamics simulation
  ☆567Updated 11 months ago
• chaitjo / geometric-gnn-dojo
  Geometric GNN Dojo provides unified implementations and experiments to explore the design space of Geometric Graph Neural Networks (ICML …
  ☆517Updated 3 months ago
• NVIDIA / cuEquivariance
  cuEquivariance is a math library that is a collective of low-level primitives and tensor ops to accelerate widely-used models, like DiffD…
  ☆352Updated last week
• ur-whitelab / LLMs-in-science
  ☆283Updated last year
• learningmatter-mit / NeuralForceField
  Neural Network Force Field based on PyTorch
  ☆284Updated 5 months ago
• mir-group / allegro
  Allegro is an open-source code for building highly scalable and accurate equivariant deep learning interatomic potentials
  ☆459Updated last month
• e3nn / e3nn
  A modular framework for neural networks with Euclidean symmetry
  ☆1,213Updated this week
• atomistic-machine-learning / schnetpack
  SchNetPack - Deep Neural Networks for Atomistic Systems
  ☆906Updated 2 weeks ago
• facebookresearch / all-atom-diffusion-transformer
  Official implementation of All Atom Diffusion Transformers (ICML 2025)
  ☆289Updated 5 months ago
• JuDFTteam / best-of-atomistic-machine-learning
  🏆 A ranked list of awesome atomistic machine learning projects ⚛️🧬💎.
  ☆607Updated last week
• TUM-DAML / gemnet_pytorch
  GemNet model in PyTorch, as proposed in "GemNet: Universal Directional Graph Neural Networks for Molecules" (NeurIPS 2021)
  ☆215Updated 2 years ago
• igashov / DiffLinker
  DiffLinker: Equivariant 3D-Conditional Diffusion Model for Molecular Linker Design
  ☆370Updated last year
• materialyzeai / matgl
  Graph deep learning library for materials
  ☆505Updated 2 weeks ago
• gcorso / torsional-diffusion
  Implementation of Torsional Diffusion for Molecular Conformer Generation (NeurIPS 2022)
  ☆279Updated last year