Alternatives and similar repositories for smiles-transformer

Users that are interested in smiles-transformer are comparing it to the libraries listed below

• seyonechithrananda / bert-loves-chemistry
  bert-loves-chemistry: a repository of HuggingFace models applied on chemical SMILES data for drug design, chemical modelling, etc.
  ☆467Updated 10 months ago
• EBjerrum / SMILES-enumeration
  SMILES enumeration for QSAR modelling using LSTM recurrent neural networks
  ☆243Updated 3 years ago
• kexinhuang12345 / MolTrans
  MolTrans: Molecular Interaction Transformer for Drug Target Interaction Prediction (Bioinformatics)
  ☆212Updated 3 years ago
• pschwllr / MolecularTransformer
  ☆389Updated 3 years ago
• jingraham / neurips19-graph-protein-design
  Generative Models for Graph-Based Protein Design
  ☆280Updated 4 years ago
• wengong-jin / hgraph2graph
  Hierarchical Generation of Molecular Graphs using Structural Motifs
  ☆405Updated 3 years ago
• XinhaoLi74 / SmilesPE
  SMILES Pair Encoding: A data-driven substructure representation of chemicals
  ☆207Updated 2 years ago
• MolecularAI / GraphINVENT
  Graph neural networks for molecular design.
  ☆373Updated 2 years ago
• ardigen / MAT
  The official implementation of the Molecule Attention Transformer.
  ☆247Updated 5 years ago
• BenevolentAI / guacamol
  Benchmarks for generative chemistry
  ☆468Updated last year
• pengxingang / Pocket2Mol
  Pocket2Mol: Efficient Molecular Sampling Based on 3D Protein Pockets
  ☆332Updated last year
• samoturk / mol2vec
  Mol2vec - an unsupervised machine learning approach to learn vector representations of molecular substructures
  ☆273Updated 2 years ago
• MolecularAI / Reinvent
  ☆360Updated 3 months ago
• pcko1 / Deep-Drug-Coder
  A tensorflow.keras generative neural network for de novo drug design, first-authored in Nature Machine Intelligence while working at Astr…
  ☆186Updated 2 years ago
• hkmztrk / DeepDTA
  Source code for "DeepDTA: deep drug-target binding affinity prediction"
  ☆266Updated last year
• mattragoza / LiGAN
  Deep generative models of 3D grids for structure-based drug discovery
  ☆231Updated 2 years ago
• 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…
  ☆327Updated 4 years ago
• HannesStark / EquiBind
  EquiBind: geometric deep learning for fast predictions of the 3D structure in which a small molecule binds to a protein
  ☆513Updated 6 months ago
• rxn4chemistry / rxnmapper
  RXNMapper: Unsupervised attention-guided atom-mapping. Code complementing our Science Advances publication on "Extraction of organic chem…
  ☆324Updated last month
• jrwnter / cddd
  Implementation of the Paper "Learning Continuous and Data-Driven Molecular Descriptors by Translating Equivalent Chemical Representations…
  ☆240Updated 2 years ago
• microsoft / molecule-generation
  Implementation of MoLeR: a generative model of molecular graphs which supports scaffold-constrained generation
  ☆306Updated last year
• deepchem / moleculenet
  Moleculenet.ai Datasets And Splits
  ☆103Updated 4 years ago
• OpenDrugAI / AttentiveFP
  ☆186Updated 2 years ago
• arneschneuing / DiffSBDD
  A Euclidean diffusion model for structure-based drug design.
  ☆445Updated 2 months ago
• drorlab / atom3d
  ATOM3D: tasks on molecules in three dimensions
  ☆311Updated 2 years ago
• BenevolentAI / guacamol_baselines
  Baselines models for GuacaMol benchmarks
  ☆141Updated last year
• bp-kelley / descriptastorus
  Descriptor computation(chemistry) and (optional) storage for machine learning
  ☆266Updated 10 months ago
• divelab / MoleculeX
  ☆169Updated 3 years ago
• BenevolentAI / MolBERT
  ☆138Updated 4 years ago
• igashov / DiffLinker
  DiffLinker: Equivariant 3D-Conditional Diffusion Model for Molecular Linker Design
  ☆350Updated last year