Alternatives and similar repositories for DiffMS

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

• pluskal-lab / MassSpecGym
  MassSpecGym: A benchmark for the discovery and identification of molecules (NeurIPS 2024 Spotlight)
  ☆103Updated 3 weeks ago
• schwallergroup / saturn
  Sample-efficient Generative Molecular Design using Memory Manipulation
  ☆66Updated 5 months ago
• MarieOestreich / DrugDiff
  ☆49Updated 8 months ago
• JacksonBurns / chemeleon
  CheMeleon Descriptor-based Foundation Model
  ☆96Updated 2 months ago
• luost26 / ChemProjector
  Projecting Molecules into Synthesizable Chemical Spaces (ICML 2024)
  ☆54Updated last week
• nobiastx / diffusion-conformer
  Diffusion-based molecule conformer generation
  ☆44Updated last year
• dptech-corp / Uni-pKa
  The official repository of Uni-pKa
  ☆86Updated 8 months ago
• coleygroup / ms-pred
  Predicting tandem mass spectra from molecules
  ☆115Updated this week
• recursionpharma / mole_public
  Recursion's molecular foundation model
  ☆64Updated 6 months ago
• coleygroup / shepherd
  Training and inference code for ShEPhERD: Diffusing shape, electrostatics, and pharmacophores for bioisosteric drug design [ICLR 2025 ora…
  ☆83Updated last week
• Xundrug / MolGpKa
  The graph-convolutional neural network for pka prediction
  ☆91Updated last year
• alxfgh / Large-Language-Models-in-Chemistry
  Working collection of papers, repos and models of transformer based language models trained or tuned for the Chemical domain, from natura…
  ☆68Updated 2 years ago
• wenhao-gao / synformer
  ☆68Updated 10 months ago
• aspuru-guzik-group / Tartarus
  A Benchmarking Platform for Realistic And Practical Inverse Molecular Design
  ☆77Updated 6 months ago
• MorganCThomas / SMILES-RNN
  Repository for SMILES-based RNNs for reinforcement learning-based de novo molecule generation
  ☆65Updated last month
• AustinT / mol_ga
  Simple, lightweight package for genetic algorithms on molecules
  ☆59Updated last year
• juanniwu / t-SMILES
  ☆37Updated 8 months ago
• ghiander / novana
  Cheminformatics tool that extends the decomposition of molecules into Bemis-Murcko frameworks.
  ☆52Updated 9 months ago
• keiradams / SQUID
  Official implementation of "Equivariant Shape-Conditioned Generation of 3D Molecules for Ligand-Based Drug Design"
  ☆67Updated last year
• DrugBud-Suite / DockM8
  All in one Structure-Based Virtual Screening workflow based on the concept of consensus docking.
  ☆50Updated last month
• daenuprobst / molsetrep
  Molecular Set Representation Learning
  ☆50Updated 4 months ago
• schwallergroup / steer
  ☆42Updated 2 weeks ago
• reymond-group / drfp
  An NLP-inspired chemical reaction fingerprint based on basic set arithmetic.
  ☆74Updated 6 months ago
• rxn4chemistry / rxn_yields
  Code complementing our manuscript on the prediction of chemical reaction yields (https://iopscience.iop.org/article/10.1088/2632-2153/abc…
  ☆131Updated 3 years ago
• PaccMann / chemical_representation_learning_for_toxicity_prediction
  Chemical representation learning paper in Digital Discovery
  ☆63Updated last year
• coleygroup / Graph2SMILES
  ☆64Updated 2 years ago
• torchmd / torchmd-protein-thermodynamics
  Tutorials and data necessary to reproduce the results of publication Machine Learning Coarse-Grained Potentials of Protein Thermodynamics
  ☆90Updated 10 months ago
• swansonk14 / chemfunc
  Useful functions for working with small molecules
  ☆55Updated 2 months ago
• knu-lcbc / MolForge
  ☆29Updated 2 years ago
• Carlssonlab / conformalpredictor
  Machine learning accelerated docking screens
  ☆65Updated 10 months ago