Alternatives and similar repositories for medusa

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

• rxn4chemistry / disconnection_aware_retrosynthesis
  ☆30Updated 2 years ago
• volkamerlab / maxsmi
  maxsmi: a guide to SMILES augmentation. Find the optimal SMILES augmentation for accurate molecular prediction.
  ☆33Updated last year
• coleygroup / DiffMS
  ☆83Updated last month
• murphy17 / graff-ms
  Efficiently predicting high resolution mass spectra with graph neural networks
  ☆28Updated 2 years ago
• coleygroup / ms-pred
  Predicting tandem mass spectra from molecules
  ☆106Updated last month
• samgoldman97 / mist-cf
  Predicting MS1 precursor chemical formula from MS/MS data
  ☆23Updated last year
• pluskal-lab / MassSpecGym
  MassSpecGym: A benchmark for the discovery and identification of molecules (NeurIPS 2024 Spotlight)
  ☆88Updated 3 months ago
• rxn4chemistry / rxnaamapper
  Reaction SMILES-AA mapping via language modelling
  ☆29Updated 11 months ago
• schwallergroup / fsscore
  ☆20Updated last year
• RMeli / gnina-torch
  🔥 PyTorch implementation of GNINA scoring function for molecular docking
  ☆69Updated 5 months ago
• PaccMann / chemical_representation_learning_for_toxicity_prediction
  Chemical representation learning paper in Digital Discovery
  ☆61Updated last year
• daenuprobst / molsetrep
  Molecular Set Representation Learning
  ☆47Updated last month
• SeonghwanSeo / DeepDL
  Official github for "Drug-likeness scoring based on unsupervised learning" (Chemical Science)
  ☆20Updated 4 months ago
• gfm-collab / chemprop-IR
  ☆25Updated 4 years ago
• XinhaoLi74 / MolPMoFiT
  ☆46Updated 3 years ago
• woshixuhao / Retention-Time-Prediction-for-Chromatographic-Enantioseparation
  The dataset, code, and software for the paper 'Retention Time Prediction for Chromatographic Enantioseparation by Quantile Geometry-enhan…
  ☆17Updated 2 years ago
• swansonk14 / chemfunc
  Useful functions for working with small molecules
  ☆53Updated 7 months ago
• chupvl / awesome-ls-ventures
  Awesome list of the data and AI/ML related projects with direct Life Science Companies participation
  ☆34Updated 11 months ago
• samgoldman97 / mist
  Encoding MS/MS spectra using formula transformers for inferring molecular properties
  ☆64Updated last year
• shenwanxiang / ChemBench
  MoleculeNet benchmark dataset & MolMapNet dataset
  ☆63Updated 3 years ago
• Hyunseung-Kim / molGCT
  ☆26Updated last year
• Roestlab / massformer
  Tandem Mass Spectrum Prediction with Graph Transformers
  ☆92Updated last year
• molecularmodelinglab / plantain
  Fast and accurate molecular docking with an AI pose scoring function
  ☆41Updated last year
• wenhao-gao / SynNet
  ☆91Updated 2 years ago
• datamol-io / medchem
  Molecular filtering for drug discovery.
  ☆64Updated 3 months ago
• MolecularAI / pysmilesutils
  Utilities for working with SMILES based encodings of molecules for deep learning (PyTorch oriented)
  ☆80Updated last year
• Actelion / openchemlib-hyperspace
  substructure search in large combinatorial spaces using openchemlib
  ☆22Updated 3 weeks ago
• JosieHong / awesome-smallmol-massspec-ml
  Awesome papers and codes list of small molecule mass spectrometry-related machine learning methods
  ☆32Updated 2 months ago
• recursionpharma / mole_public
  Recursion's molecular foundation model
  ☆59Updated 2 months ago
• rxn4chemistry / rxn-reaction-preprocessing
  Preprocessing of datasets of chemical reactions: standardization, filtering, augmentation, tokenization, etc.
  ☆13Updated 2 weeks ago