Alternatives and similar repositories for MolecularTransformer

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

• rxn4chemistry / rxnmapper
  RXNMapper: Unsupervised attention-guided atom-mapping. Code complementing our Science Advances publication on "Extraction of organic chem…
  ☆329Updated 2 months ago
• DSPsleeporg / smiles-transformer
  Original implementation of the paper "SMILES Transformer: Pre-trained Molecular Fingerprint for Low Data Drug Discovery" by Shion Honda e…
  ☆345Updated 2 years ago
• EBjerrum / SMILES-enumeration
  SMILES enumeration for QSAR modelling using LSTM recurrent neural networks
  ☆246Updated 3 years ago
• BenevolentAI / guacamol
  Benchmarks for generative chemistry
  ☆476Updated last year
• MolecularAI / Reinvent
  ☆363Updated 4 months ago
• wengong-jin / hgraph2graph
  Hierarchical Generation of Molecular Graphs using Structural Motifs
  ☆412Updated 3 years ago
• jrwnter / cddd
  Implementation of the Paper "Learning Continuous and Data-Driven Molecular Descriptors by Translating Equivalent Chemical Representations…
  ☆241Updated 2 years ago
• ardigen / MAT
  The official implementation of the Molecule Attention Transformer.
  ☆250Updated 5 years ago
• masashitsubaki / QuantumDeepField_molecule
  Quantum deep field for molecule
  ☆224Updated 4 years ago
• BenevolentAI / guacamol_baselines
  Baselines models for GuacaMol benchmarks
  ☆143Updated last year
• MolecularAI / GraphINVENT
  Graph neural networks for molecular design.
  ☆373Updated 2 years ago
• samoturk / mol2vec
  Mol2vec - an unsupervised machine learning approach to learn vector representations of molecular substructures
  ☆278Updated 3 years ago
• ASKCOS / ASKCOS
  Software package for computer aided synthesis planning
  ☆239Updated last year
• bp-kelley / descriptastorus
  Descriptor computation(chemistry) and (optional) storage for machine learning
  ☆267Updated 11 months ago
• rxn4chemistry / rxn4chemistry
  Python wrapper for the IBM RXN for Chemistry API
  ☆216Updated last week
• rxn4chemistry / rxnfp
  Reaction fingerprints, atlases and classification. Code complementing our Nature Machine Intelligence publication on "Mapping the space o…
  ☆189Updated 4 years ago
• XinhaoLi74 / SmilesPE
  SMILES Pair Encoding: A data-driven substructure representation of chemicals
  ☆209Updated 2 years ago
• MarcusOlivecrona / REINVENT
  Molecular De Novo design using Recurrent Neural Networks and Reinforcement Learning
  ☆329Updated 4 years ago
• connorcoley / rexgen_direct
  Template-free prediction of organic reaction outcomes
  ☆159Updated 5 years ago
• microsoft / molecule-generation
  Implementation of MoLeR: a generative model of molecular graphs which supports scaffold-constrained generation
  ☆307Updated last year
• connorcoley / rdchiral
  Wrapper for RDKit's RunReactants to improve stereochemistry handling
  ☆173Updated 2 years ago
• coleygroup / molpal
  active learning for accelerated high-throughput virtual screening
  ☆193Updated last year
• Hanjun-Dai / GLN
  Implementation of Retrosynthesis Prediction with Conditional Graph Logic Network
  ☆133Updated 2 years 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…
  ☆188Updated 2 years ago
• drorlab / atom3d
  ATOM3D: tasks on molecules in three dimensions
  ☆312Updated 2 years ago
• MolecularAI / Chemformer
  ☆273Updated 5 months ago
• mufeili / DL4MolecularGraph
  Literature of deep learning for graphs in Chemistry and Biology
  ☆201Updated 4 years ago
• jensengroup / xyz2mol
  Converts an xyz file to an RDKit mol object
  ☆277Updated 8 months ago
• gcorso / torsional-diffusion
  Implementation of Torsional Diffusion for Molecular Conformer Generation (NeurIPS 2022)
  ☆270Updated last year
• DrrDom / crem
  CReM: chemically reasonable mutations framework
  ☆245Updated last month