Alternatives and similar repositories for QuantumDeepField_molecule:

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

• masashitsubaki / molecularGNN_smiles
  The code of a graph neural network (GNN) for molecules, which is based on learning representations of r-radius subgraphs (i.e., fingerpri…
  ☆309Updated 4 years ago
• EBjerrum / SMILES-enumeration
  SMILES enumeration for QSAR modelling using LSTM recurrent neural networks
  ☆230Updated 2 years ago
• masashitsubaki / molecularGNN_3Dstructure
  Graph neural network (GNN) for molecular property prediction (3D structure)
  ☆95Updated 4 years ago
• pschwllr / MolecularTransformer
  ☆365Updated 2 years ago
• jrwnter / cddd
  Implementation of the Paper "Learning Continuous and Data-Driven Molecular Descriptors by Translating Equivalent Chemical Representations…
  ☆229Updated last year
• XinhaoLi74 / SmilesPE
  SMILES Pair Encoding: A data-driven substructure representation of chemicals
  ☆195Updated last year
• MolecularAI / GraphINVENT
  Graph neural networks for molecular design.
  ☆366Updated 2 years ago
• OpenDrugAI / AttentiveFP
  ☆178Updated 2 years ago
• GLambard / Molecules_Dataset_Collection
  Collection of data sets of molecules for a validation of properties inference
  ☆102Updated 6 years ago
• samoturk / mol2vec
  Mol2vec - an unsupervised machine learning approach to learn vector representations of molecular substructures
  ☆263Updated 2 years ago
• DSPsleeporg / smiles-transformer
  Original implementation of the paper "SMILES Transformer: Pre-trained Molecular Fingerprint for Low Data Drug Discovery" by Shion Honda e…
  ☆327Updated 2 years ago
• jensengroup / xyz2mol
  Converts an xyz file to an RDKit mol object
  ☆262Updated last month
• learningmatter-mit / geom
  GEOM: Energy-annotated molecular conformations
  ☆217Updated 2 years ago
• bp-kelley / descriptastorus
  Descriptor computation(chemistry) and (optional) storage for machine learning
  ☆251Updated 4 months ago
• divelab / MoleculeX
  ☆165Updated 3 years ago
• MolecularAI / Chemformer
  ☆229Updated 6 months ago
• atomistic-machine-learning / G-SchNet
  G-SchNet - a generative model for 3d molecular structures
  ☆134Updated last year
• rxn4chemistry / rxnmapper
  RXNMapper: Unsupervised attention-guided atom-mapping. Code complementing our Science Advances publication on "Extraction of organic chem…
  ☆301Updated last week
• mordred-descriptor / mordred
  a molecular descriptor calculator
  ☆387Updated last year
• mufeili / DL4MolecularGraph
  Literature of deep learning for graphs in Chemistry and Biology
  ☆198Updated 4 years ago
• deepchem / moleculenet
  Moleculenet.ai Datasets And Splits
  ☆95Updated 3 years ago
• MolecularAI / deep-molecular-optimization
  Molecular optimization by capturing chemist’s intuition using the Seq2Seq with attention and the Transformer
  ☆147Updated 2 years ago
• MolecularAI / Reinvent
  ☆350Updated last year
• mattragoza / LiGAN
  Deep generative models of 3D grids for structure-based drug discovery
  ☆229Updated 2 years ago
• torchmd / torchmd-net
  Training neural network potentials
  ☆382Updated 2 weeks ago
• rxn4chemistry / rxnfp
  Reaction fingerprints, atlases and classification. Code complementing our Nature Machine Intelligence publication on "Mapping the space o…
  ☆173Updated 3 years ago
• ecrl / padelpy
  A Python wrapper for PaDEL-Descriptor software
  ☆192Updated last year
• devalab / molgpt
  ☆138Updated last year
• TUM-DAML / gemnet_pytorch
  GemNet model in PyTorch, as proposed in "GemNet: Universal Directional Graph Neural Networks for Molecules" (NeurIPS 2021)
  ☆194Updated last year
• isayevlab / Auto3D_pkg
  Auto3D generates low-energy conformers from SMILES/SDF
  ☆163Updated this week