Alternatives and similar repositories for MassSpecGym

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

• coleygroup / ms-pred
  Predicting tandem mass spectra from molecules
  ☆106Updated last month
• coleygroup / DiffMS
  ☆83Updated last month
• samgoldman97 / mist
  Encoding MS/MS spectra using formula transformers for inferring molecular properties
  ☆64Updated last year
• Roestlab / massformer
  Tandem Mass Spectrum Prediction with Graph Transformers
  ☆92Updated last year
• recursionpharma / mole_public
  Recursion's molecular foundation model
  ☆57Updated 2 months ago
• samgoldman97 / mist-cf
  Predicting MS1 precursor chemical formula from MS/MS data
  ☆23Updated last year
• jssweller / DrugHIVE
  DrugHIVE: Structure-based drug design with a deep hierarchical generative model
  ☆104Updated 9 months ago
• JosieHong / awesome-smallmol-massspec-ml
  Awesome papers and codes list of small molecule mass spectrometry-related machine learning methods
  ☆32Updated 2 months ago
• murphy17 / graff-ms
  Efficiently predicting high resolution mass spectra with graph neural networks
  ☆28Updated 2 years ago
• molecularmodelinglab / plantain
  Fast and accurate molecular docking with an AI pose scoring function
  ☆41Updated last year
• RMeli / gnina-torch
  🔥 PyTorch implementation of GNINA scoring function for molecular docking
  ☆69Updated 5 months ago
• pluskal-lab / DreaMS
  Self-supervised learning of molecular representations from millions of tandem mass spectra using DreaMS (Nat Biotechnology)
  ☆98Updated 2 weeks ago
• HUBioDataLab / SELFormer
  SELFormer: Molecular Representation Learning via SELFIES Language Models
  ☆96Updated 8 months ago
• LPDI-EPFL / masif-neosurf
  MaSIF-neosurf: surface-based protein design for ternary complexes.
  ☆141Updated last week
• CDDLeiden / PCMol
  Multi-target de novo molecular generator conditioned on AlphaFold's latent protein embeddings.
  ☆66Updated 5 months ago
• BioinfoMachineLearning / FlowDock
  A geometric flow matching model for generative protein-ligand docking and affinity prediction. (ISMB 2025)
  ☆99Updated 2 weeks ago
• vsomnath / flexdock
  Composing Unbalanced Flows for Flexible Docking and Relaxation (ICLR 2025)
  ☆48Updated 2 months ago
• JacksonBurns / chemeleon
  CheMeleon Descriptor-based Foundation Model
  ☆83Updated 2 weeks ago
• LPDI-EPFL / DrugFlow
  Multi-domain Distribution Learning for De Novo Drug Design
  ☆109Updated 5 months ago
• Steinbeck-Lab / coconut
  COCONUT (COlleCtion of Open Natural prodUcTs): A comprehensive platform facilitating natural product research by providing data, tools, a…
  ☆34Updated this week
• LDeng0205 / confidence-bootstrapping
  Implementation of the Confidence Bootstrapping procedure for protein-ligand docking.
  ☆26Updated last year
• ninglab / DiffSMol
  ☆35Updated last month
• coleygroup / shepherd
  Training and inference code for ShEPhERD: Diffusing shape, electrostatics, and pharmacophores for bioisosteric drug design [ICLR 2025 ora…
  ☆77Updated last month
• AstraZeneca / DiffAbXL
  The official implementation of DiffAbXL benchmarked in the paper "Exploring Log-Likelihood Scores for Ranking Antibody Sequence Designs",…
  ☆83Updated 2 months ago
• iambic-therapeutics / np-bench
  A benchmark for 3D biomolecular structure prediction models
  ☆64Updated 3 months ago
• Boehringer-Ingelheim / pyPept
  pyPept: a python library to generate atomistic 2D and 3D representations of peptides
  ☆75Updated last year
• Graylab / GeoDock
  Flexible Protein-Protein Docking with a Multi-Track Iterative Transformer.
  ☆98Updated last year
• guyuehuo / opendock
  ☆49Updated 8 months ago
• theochem / B3DB
  A large benchmark dataset, Blood-Brain Barrier Database (B3DB), complied from 50 published resources.
  ☆64Updated last week
• mims-harvard / ATOMICA
  Learning Universal Representations of Intermolecular Interactions with ATOMICA
  ☆173Updated last month