Alternatives and similar repositories for atom3d:

Users that are interested in atom3d are comparing it to the libraries listed below

• gcorso / torsional-diffusion
  Implementation of Torsional Diffusion for Molecular Conformer Generation (NeurIPS 2022)
  ☆261Updated last year
• learningmatter-mit / geom
  GEOM: Energy-annotated molecular conformations
  ☆222Updated 3 years ago
• PattanaikL / GeoMol
  ☆158Updated last year
• mattragoza / LiGAN
  Deep generative models of 3D grids for structure-based drug discovery
  ☆231Updated 2 years ago
• jonathanking / sidechainnet
  An all-atom protein structure dataset for machine learning.
  ☆350Updated last year
• UCLCheminformatics / ScaffoldGraph
  ScaffoldGraph is an open-source cheminformatics library, built using RDKit and NetworkX, for the generation and analysis of scaffold netw…
  ☆180Updated 3 years ago
• igashov / DiffLinker
  DiffLinker: Equivariant 3D-Conditional Diffusion Model for Molecular Linker Design
  ☆332Updated last year
• MolecularAI / GraphINVENT
  Graph neural networks for molecular design.
  ☆370Updated 2 years ago
• FreyrS / dMaSIF
  ☆207Updated last year
• octavian-ganea / equidock_public
  EquiDock: geometric deep learning for fast rigid 3D protein-protein docking
  ☆240Updated last year
• gnina / libmolgrid
  Comprehensive library for fast, GPU accelerated molecular gridding for deep learning workflows
  ☆150Updated 7 months ago
• jingraham / neurips19-graph-protein-design
  Generative Models for Graph-Based Protein Design
  ☆276Updated 4 years ago
• BenevolentAI / guacamol_baselines
  Baselines models for GuacaMol benchmarks
  ☆138Updated last year
• torchmd / torchmd-net
  Training neural network potentials
  ☆399Updated this week
• drorlab / gvp-pytorch
  Geometric Vector Perceptrons --- a rotation-equivariant GNN for learning from biomolecular structure
  ☆278Updated 2 years ago
• drorlab / gvp
  Geometric Vector Perceptron --- a rotation-equivariant GNN for learning from biomolecular structure
  ☆144Updated 4 years ago
• openmm / openmm-torch
  OpenMM plugin to define forces with neural networks
  ☆194Updated 2 months ago
• divelab / MoleculeX
  ☆166Updated 3 years ago
• atomistic-machine-learning / G-SchNet
  G-SchNet - a generative model for 3d molecular structures
  ☆135Updated 2 years ago
• mufeili / DL4MolecularGraph
  Literature of deep learning for graphs in Chemistry and Biology
  ☆200Updated 4 years ago
• t7morgen / misato-dataset
  ☆200Updated 8 months ago
• bp-kelley / descriptastorus
  Descriptor computation(chemistry) and (optional) storage for machine learning
  ☆256Updated 6 months ago
• arneschneuing / DiffSBDD
  A Euclidean diffusion model for structure-based drug design.
  ☆414Updated 2 months ago
• rxn4chemistry / rxnmapper
  RXNMapper: Unsupervised attention-guided atom-mapping. Code complementing our Science Advances publication on "Extraction of organic chem…
  ☆307Updated last month
• HannesStark / EquiBind
  EquiBind: geometric deep learning for fast predictions of the 3D structure in which a small molecule binds to a protein
  ☆506Updated 2 months ago
• pengxingang / Pocket2Mol
  Pocket2Mol: Efficient Molecular Sampling Based on 3D Protein Pockets
  ☆300Updated last year
• chemosim-lab / ProLIF
  Interaction Fingerprints for protein-ligand complexes and more
  ☆409Updated last week
• wengong-jin / multiobj-rationale
  Multi-Objective Molecule Generation using Interpretable Substructures (ICML 2020)
  ☆150Updated 2 years ago
• openmm / spice-dataset
  A collection of QM data for training potential functions
  ☆171Updated 2 months ago
• Acellera / moleculekit
  MoleculeKit: Your favorite molecule manipulation kit
  ☆219Updated last month