Alternatives and similar repositories for geom

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

• gcorso / torsional-diffusion
  Implementation of Torsional Diffusion for Molecular Conformer Generation (NeurIPS 2022)
  ☆275Updated last year
• igashov / DiffLinker
  DiffLinker: Equivariant 3D-Conditional Diffusion Model for Molecular Linker Design
  ☆367Updated last year
• HannesStark / 3DInfomax
  Making self-supervised learning work on molecules by using their 3D geometry to pre-train GNNs. Implemented in DGL and Pytorch Geometric.
  ☆171Updated 2 years ago
• shehzaidi / pre-training-via-denoising
  Official implementation of pre-training via denoising for TorchMD-NET
  ☆98Updated 2 years ago
• AlexDuvalinho / geometric-gnns
  List of Geometric GNNs for 3D atomic systems
  ☆119Updated last year
• chao1224 / Geom3D
  Geom3D: Geometric Modeling on 3D Structures, NeurIPS 2023
  ☆130Updated last year
• wengong-jin / multiobj-rationale
  Multi-Objective Molecule Generation using Interpretable Substructures (ICML 2020)
  ☆165Updated 3 years ago
• BioinfoMachineLearning / bio-diffusion
  A geometry-complete diffusion generative model (GCDM) for 3D molecule generation and optimization. (Nature CommsChem)
  ☆222Updated 7 months ago
• divelab / MoleculeX
  ☆171Updated 3 years ago
• PattanaikL / GeoMol
  ☆165Updated last year
• zaixizhang / Awesome-SBDD
  Papers about Structure-based Drug Design (SBDD)
  ☆137Updated 3 months ago
• guanjq / targetdiff
  The official implementation of 3D Equivariant Diffusion for Target-Aware Molecule Generation and Affinity Prediction (ICLR 2023)
  ☆313Updated last year
• amorehead / awesome-molecular-generation
  Awesome papers related to generative molecular modeling and design.
  ☆335Updated 5 months ago
• wenhao-gao / mol_opt
  ☆226Updated last year
• pengxingang / Pocket2Mol
  Pocket2Mol: Efficient Molecular Sampling Based on 3D Protein Pockets
  ☆378Updated 2 years ago
• DeepGraphLearning / ConfGF
  Implementation of Learning Gradient Fields for Molecular Conformation Generation (ICML 2021).
  ☆171Updated 4 years ago
• luost26 / 3D-Generative-SBDD
  💊 A 3D Generative Model for Structure-Based Drug Design (NeurIPS 2021)
  ☆200Updated 2 years ago
• gnina / models
  Trained caffe models
  ☆97Updated 2 years ago
• devalab / molgpt
  ☆164Updated 2 years ago
• molML / MoleculeACE
  A tool for evaluating the predictive performance on activity cliff compounds of machine learning models
  ☆202Updated 10 months ago
• calvin-zcx / moflow
  MoFlow: an invertible flow model for generating molecular graphs
  ☆146Updated 2 years ago
• pengxingang / MolDiff
  MolDiff: Addressing the Atom-Bond Inconsistency Problem in 3D Molecule Diffusion Generation
  ☆79Updated last year
• chao1224 / GraphMVP
  Pre-training Molecular Graph Representation with 3D Geometry, ICLR'22 (https://openreview.net/forum?id=xQUe1pOKPam)
  ☆208Updated 3 years ago
• drorlab / atom3d
  ATOM3D: tasks on molecules in three dimensions
  ☆317Updated 2 years ago
• MolecularAI / Chemformer
  ☆279Updated 8 months ago
• Dunni3 / FlowMol
  Mixed continous/categorical flow-matching model for de novo molecule generation.
  ☆173Updated last week
• atomistic-machine-learning / G-SchNet
  G-SchNet - a generative model for 3d molecular structures
  ☆145Updated 2 years ago
• BenevolentAI / guacamol_baselines
  Baselines models for GuacaMol benchmarks
  ☆144Updated last year
• bjing2016 / mdgen
  Generative modeling of molecular dynamics trajectories
  ☆185Updated last month
• 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