Alternatives and similar repositories for ml-drug-discovery-tldrs

Users that are interested in ml-drug-discovery-tldrs are comparing it to the libraries listed below

• mehradans92 / shadyquant

  View on GitHub
  Shaded 😎 quantile plots
  ☆12Apr 14, 2022Updated 3 years ago
• Vincentx15 / atom2D

  View on GitHub
  ☆12Nov 22, 2024Updated last year
• openmm / spice-dataset

  View on GitHub
  A collection of QM data for training potential functions
  ☆189Feb 18, 2025Updated 11 months ago
• colab-db / colab-db.github.io

  View on GitHub
  Repository of Jupyter Notebooks on Colab, Binder and Huggingface for Bio, Chemistry and Physics
  ☆13Jul 29, 2023Updated 2 years ago
• leojklarner / Q-SAVI

  View on GitHub
  Drug Discovery under Covariate Shift with Domain-Informed Prior Distributions over Functions
  ☆24Jul 13, 2023Updated 2 years ago
• samplchallenges / SAMPL9

  View on GitHub
  ☆31Oct 19, 2023Updated 2 years ago
• LSSI-ETH / meta-learning-for-protein-engineering

  View on GitHub
  Meta learning addresses noisy and under-labeled data in machine learning-guided antibody engineering (https://doi.org/10.1016/j.cels.2023…
  ☆20Aug 8, 2024Updated last year
• bjing2016 / EigenFold

  View on GitHub
  EigenFold: Generative Protein Structure Prediction with Diffusion Models
  ☆180Apr 6, 2023Updated 2 years ago
• lukasturcani / vabene

  View on GitHub
  Make valid molecular graphs!
  ☆23Mar 8, 2024Updated last year
• VincentStimper / boltzmann-generators

  View on GitHub
  Implementation of methods to sample from Boltzmann distributions
  ☆20Jan 24, 2023Updated 3 years ago
• whitead / marvis

  View on GitHub
  VMD Audio/Text control with natural language
  ☆19May 12, 2021Updated 4 years ago
• matmi8 / Zernike2D

  View on GitHub
  ☆10Apr 30, 2025Updated 9 months ago
• HUPO-PSI / psi-mod-CV

  View on GitHub
  PSI-MOD ontology for modified and unmodified amino acid residues
  ☆14Jan 8, 2026Updated last month
• THGLab / NewtonNet

  View on GitHub
  A Newtonian message passing network for deep learning of interatomic potentials and forces
  ☆45Feb 9, 2026Updated last week
• ankur56 / ChemLoRA

  View on GitHub
  ☆26Jul 2, 2023Updated 2 years ago
• Profluent-AI / proseLM-public

  View on GitHub
  Adapting protein language models for structure-conditioned design
  ☆40Aug 5, 2024Updated last year
• biotite-dev / hydride

  View on GitHub
  Adding hydrogens to molecular models
  ☆55Nov 24, 2025Updated 2 months ago
• RodrigoAVargasHdz / huxel_molecule_desing

  View on GitHub
  Hückel model + JAX
  ☆13Oct 13, 2022Updated 3 years ago
• stracquadaniolab / prevent-nf

  View on GitHub
  PREVENT: PRotein Engineering by Variational frEe eNergy approximaTion
  ☆13Jul 4, 2024Updated last year
• phyver / create_symmetry

  View on GitHub
  implementation of Franck Farris recipes to produce wallpaper patterns
  ☆11Mar 26, 2024Updated last year
• hstern2 / amsr

  View on GitHub
  Another Molecular String Representation
  ☆10Updated this week
• polaris-hub / polaris-recipes

  View on GitHub
  The Polaris datasets and benchmarks recipes
  ☆12May 26, 2025Updated 8 months ago
• balintmate / boltzmann-interpolations

  View on GitHub
  ☆11Oct 15, 2023Updated 2 years ago
• lamalab-org / structuregraph-helpers

  View on GitHub
  Helpers for working with pymatgen structure graphs.
  ☆12Feb 4, 2025Updated last year
• atomicarchitects / PriceofFreedom

  View on GitHub
  [ICML'25] The Price of Freedom: Exploring Expressivity and Runtime Tradeoffs in Equivariant Tensor Products
  ☆15Jul 16, 2025Updated 7 months ago
• HannesStark / FlowSite

  View on GitHub
  Implementation of FlowSite and HarmonicFlow from the paper "Harmonic Self-Conditioned Flow Matching for Multi-Ligand Docking and Binding …
  ☆104Jul 30, 2024Updated last year
• atomicarchitects / symphony

  View on GitHub
  [ICLR'24] Symphony: Symmetry-Equivariant Point-Centered Spherical Harmonics for Molecule Generation
  ☆28Feb 24, 2025Updated 11 months ago
• reymond-group / drfp

  View on GitHub
  An NLP-inspired chemical reaction fingerprint based on basic set arithmetic.
  ☆80Jun 1, 2025Updated 8 months ago
• hgbrian / biomodals

  View on GitHub
  bioinformatics tools running on modal
  ☆137Feb 8, 2026Updated last week
• josejimenezluna / delfta

  View on GitHub
  Δ-QML for medicinal chemistry
  ☆107May 5, 2025Updated 9 months ago
• Vincentx15 / atomsurf

  View on GitHub
  ☆26Nov 17, 2025Updated 3 months ago
• aqlaboratory / genie

  View on GitHub
  De Novo Protein Design by Equivariantly Diffusing Oriented Residue Clouds
  ☆185Apr 21, 2024Updated last year
• microsoft / molskill

  View on GitHub
  Extracting medicinal chemistry intuition via preference machine learning
  ☆115Oct 31, 2023Updated 2 years ago
• croningp / pylabware

  View on GitHub
  A Python 3 class for communication with serial devices such as hotplate stirrers, vacuum pumps etc.
  ☆12Jun 16, 2021Updated 4 years ago
• bassanilab / NeoDisc

  View on GitHub
  NeoDisc - A computational pipeline for the identification and prioritization of immunogenic tumor-specific HLA-I and -II antigens from ge…
  ☆13Oct 8, 2024Updated last year
• necludov / oMCMC

  View on GitHub
  orbital MCMC
  ☆10Jun 17, 2021Updated 4 years ago
• ByteDance-Seed / ConfRover

  View on GitHub
  [Neurips 2025] Official Implementation of ConfRover models
  ☆18Feb 3, 2026Updated 2 weeks ago
• multi-ego / multi-eGO

  View on GitHub
  Set of tools to generate a multi-eGO force field to perform molecular dynamics simulations
  ☆14Jan 30, 2026Updated 2 weeks ago
• G-Taxonomy-Workgroup / GTaxoGym

  View on GitHub
  Taxonomy of Benchmarks in Graph Representation Learning
  ☆21Dec 1, 2022Updated 3 years ago