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)
  ☆277Updated last year
• shehzaidi / pre-training-via-denoising
  Official implementation of pre-training via denoising for TorchMD-NET
  ☆99Updated 2 years ago
• 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
• AlexDuvalinho / geometric-gnns
  List of Geometric GNNs for 3D atomic systems
  ☆119Updated last year
• wenhao-gao / mol_opt
  ☆227Updated last year
• igashov / DiffLinker
  DiffLinker: Equivariant 3D-Conditional Diffusion Model for Molecular Linker Design
  ☆368Updated last year
• wengong-jin / multiobj-rationale
  Multi-Objective Molecule Generation using Interpretable Substructures (ICML 2020)
  ☆165Updated 3 years ago
• chao1224 / Geom3D
  Geom3D: Geometric Modeling on 3D Structures, NeurIPS 2023
  ☆131Updated last year
• PattanaikL / GeoMol
  ☆165Updated last year
• zaixizhang / Awesome-SBDD
  Papers about Structure-based Drug Design (SBDD)
  ☆138Updated 4 months ago
• pengxingang / Pocket2Mol
  Pocket2Mol: Efficient Molecular Sampling Based on 3D Protein Pockets
  ☆381Updated 2 years ago
• DeepGraphLearning / ConfGF
  Implementation of Learning Gradient Fields for Molecular Conformation Generation (ICML 2021).
  ☆171Updated 4 years ago
• guanjq / targetdiff
  The official implementation of 3D Equivariant Diffusion for Target-Aware Molecule Generation and Affinity Prediction (ICLR 2023)
  ☆316Updated 2 years ago
• amorehead / awesome-molecular-generation
  Awesome papers related to generative molecular modeling and design.
  ☆335Updated 5 months ago
• molML / MoleculeACE
  A tool for evaluating the predictive performance on activity cliff compounds of machine learning models
  ☆204Updated 11 months ago
• chao1224 / GraphMVP
  Pre-training Molecular Graph Representation with 3D Geometry, ICLR'22 (https://openreview.net/forum?id=xQUe1pOKPam)
  ☆209Updated 3 years ago
• BioinfoMachineLearning / bio-diffusion
  A geometry-complete diffusion generative model (GCDM) for 3D molecule generation and optimization. (Nature CommsChem)
  ☆224Updated 7 months ago
• gnina / models
  Trained caffe models
  ☆97Updated 2 years ago
• luost26 / 3D-Generative-SBDD
  💊 A 3D Generative Model for Structure-Based Drug Design (NeurIPS 2021)
  ☆200Updated 2 years ago
• Dunni3 / FlowMol
  Mixed continous/categorical flow-matching model for de novo molecule generation.
  ☆174Updated last month
• BenevolentAI / guacamol_baselines
  Baselines models for GuacaMol benchmarks
  ☆145Updated last year
• MolecularAI / Chemformer
  ☆280Updated 9 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
  ☆80Updated last year
• drorlab / atom3d
  ATOM3D: tasks on molecules in three dimensions
  ☆317Updated 2 years ago
• divelab / MoleculeX
  ☆171Updated 3 years ago
• devalab / molgpt
  ☆167Updated 2 years ago
• mirunacrt / synflownet
  A GFlowNet with a chemical synthesis action space.
  ☆109Updated 11 months ago
• MorganCThomas / MolScore
  An automated scoring function to facilitate and standardize the evaluation of goal-directed generative models for de novo molecular desig…
  ☆218Updated 3 months ago
• GenSI-THUAIR / MolCRAFT
  Official repository for MolCRAFT series
  ☆135Updated 2 months ago