Alternatives and similar repositories for atom3d

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

• MolecularAI / GraphINVENT
  Graph neural networks for molecular design.
  ☆378Updated 2 years ago
• PattanaikL / GeoMol
  ☆165Updated last year
• gcorso / torsional-diffusion
  Implementation of Torsional Diffusion for Molecular Conformer Generation (NeurIPS 2022)
  ☆278Updated last year
• mattragoza / LiGAN
  Deep generative models of 3D grids for structure-based drug discovery
  ☆233Updated 2 years ago
• octavian-ganea / equidock_public
  EquiDock: geometric deep learning for fast rigid 3D protein-protein docking
  ☆254Updated 2 years ago
• jonathanking / sidechainnet
  An all-atom protein structure dataset for machine learning.
  ☆356Updated last year
• learningmatter-mit / geom
  GEOM: Energy-annotated molecular conformations
  ☆236Updated 3 years ago
• jingraham / neurips19-graph-protein-design
  Generative Models for Graph-Based Protein Design
  ☆283Updated 5 years ago
• BenevolentAI / guacamol_baselines
  Baselines models for GuacaMol benchmarks
  ☆144Updated last year
• igashov / DiffLinker
  DiffLinker: Equivariant 3D-Conditional Diffusion Model for Molecular Linker Design
  ☆368Updated last year
• FreyrS / dMaSIF
  ☆232Updated 2 years ago
• ardigen / MAT
  The official implementation of the Molecule Attention Transformer.
  ☆251Updated 5 years ago
• UCLCheminformatics / ScaffoldGraph
  ScaffoldGraph is an open-source cheminformatics library, built using RDKit and NetworkX, for the generation and analysis of scaffold netw…
  ☆189Updated 3 years ago
• pschwllr / MolecularTransformer
  ☆405Updated 3 years ago
• drorlab / gvp
  Geometric Vector Perceptron --- a rotation-equivariant GNN for learning from biomolecular structure
  ☆161Updated 4 years ago
• drorlab / gvp-pytorch
  Geometric Vector Perceptrons --- a rotation-equivariant GNN for learning from biomolecular structure
  ☆315Updated 2 months ago
• arneschneuing / DiffSBDD
  A Euclidean diffusion model for structure-based drug design.
  ☆483Updated 6 months ago
• pengxingang / Pocket2Mol
  Pocket2Mol: Efficient Molecular Sampling Based on 3D Protein Pockets
  ☆381Updated 2 years ago
• Genentech / equifold
  Official code repository for EquiFold: Protein Structure Prediction with a Novel Coarse-Grained Structure Representation
  ☆126Updated 3 years ago
• openmm / openmm-torch
  OpenMM plugin to define forces with neural networks
  ☆220Updated 10 months ago
• rxn4chemistry / rxnmapper
  RXNMapper: Unsupervised attention-guided atom-mapping. Code complementing our Science Advances publication on "Extraction of organic chem…
  ☆348Updated 5 months ago
• mufeili / DL4MolecularGraph
  Literature of deep learning for graphs in Chemistry and Biology
  ☆201Updated 5 years ago
• gnina / libmolgrid
  Comprehensive library for fast, GPU accelerated molecular gridding for deep learning workflows
  ☆155Updated 2 months ago
• microsoft / molecule-generation
  Implementation of MoLeR: a generative model of molecular graphs which supports scaffold-constrained generation
  ☆316Updated 2 years ago
• HannesStark / EquiBind
  EquiBind: geometric deep learning for fast predictions of the 3D structure in which a small molecule binds to a protein
  ☆533Updated 10 months ago
• amorehead / awesome-molecular-generation
  Awesome papers related to generative molecular modeling and design.
  ☆335Updated 5 months ago
• wengong-jin / hgraph2graph
  Hierarchical Generation of Molecular Graphs using Structural Motifs
  ☆419Updated 3 years ago
• divelab / MoleculeX
  ☆171Updated 3 years ago
• bp-kelley / descriptastorus
  Descriptor computation(chemistry) and (optional) storage for machine learning
  ☆273Updated last year
• lucidrains / chroma-pytorch
  Implementation of Chroma, generative models of protein using DDPM and GNNs, in Pytorch
  ☆159Updated 3 years ago