Alternatives and similar repositories for papers-for-molecular-design-using-DL:

Users that are interested in papers-for-molecular-design-using-DL are comparing it to the libraries listed below

• MolecularAI / REINVENT4
  AI molecular design tool for de novo design, scaffold hopping, R-group replacement, linker design and molecule optimization.
  ☆438Updated 2 weeks ago
• amorehead / awesome-molecular-generation
  Awesome papers related to generative molecular modeling and design.
  ☆319Updated 3 months ago
• arneschneuing / DiffSBDD
  A Euclidean diffusion model for structure-based drug design.
  ☆401Updated last month
• BenevolentAI / guacamol
  Benchmarks for generative chemistry
  ☆436Updated last year
• deepmodeling / Uni-Mol
  Official Repository for the Uni-Mol Series Methods
  ☆813Updated 2 weeks ago
• volkamerlab / teachopencadd
  TeachOpenCADD: a teaching platform for computer-aided drug design (CADD) using open source packages and data
  ☆835Updated 2 weeks ago
• aspuru-guzik-group / selfies
  Robust representation of semantically constrained graphs, in particular for molecules in chemistry
  ☆724Updated 2 months ago
• MolecularAI / Reinvent
  ☆350Updated last year
• PatWalters / practical_cheminformatics_tutorials
  Practical Cheminformatics Tutorials
  ☆916Updated this week
• HannesStark / EquiBind
  EquiBind: geometric deep learning for fast predictions of the 3D structure in which a small molecule binds to a protein
  ☆499Updated last month
• gnina / gnina
  A deep learning framework for molecular docking
  ☆682Updated 3 weeks ago
• dengjianyuan / Survey_AI_Drug_Discovery
  ☆316Updated last year
• LPDI-EPFL / masif
  MaSIF- Molecular surface interaction fingerprints. Geometric deep learning to decipher patterns in molecular surfaces.
  ☆639Updated 9 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…
  ☆328Updated 2 years ago
• IBM / molformer
  Repository for MolFormer
  ☆297Updated last year
• microsoft / AI2BMD
  AI-powered ab initio biomolecular dynamics simulation
  ☆476Updated last month
• rdkit / rdkit-tutorials
  Tutorials to learn how to work with the RDKit
  ☆282Updated 2 years ago
• pharmai / plip
  Protein-Ligand Interaction Profiler - Analyze and visualize non-covalent protein-ligand interactions in PDB files according to 📝 Adasme …
  ☆513Updated 2 months ago
• t7morgen / misato-dataset
  ☆199Updated 6 months ago
• pengxingang / Pocket2Mol
  Pocket2Mol: Efficient Molecular Sampling Based on 3D Protein Pockets
  ☆290Updated last year
• Graylab / DL4Proteins-notebooks
  Colab Notebooks covering deep learning tools for biomolecular structure prediction and design
  ☆351Updated 2 months ago
• gcorso / DiffDock
  Implementation of DiffDock: Diffusion Steps, Twists, and Turns for Molecular Docking
  ☆1,199Updated 6 months ago
• igashov / DiffLinker
  DiffLinker: Equivariant 3D-Conditional Diffusion Model for Molecular Linker Design
  ☆322Updated 11 months ago
• bp-kelley / descriptastorus
  Descriptor computation(chemistry) and (optional) storage for machine learning
  ☆251Updated 5 months ago
• awslabs / dgl-lifesci
  Python package for graph neural networks in chemistry and biology
  ☆746Updated last year
• drorlab / gvp-pytorch
  Geometric Vector Perceptrons --- a rotation-equivariant GNN for learning from biomolecular structure
  ☆268Updated 2 years ago
• seyonechithrananda / bert-loves-chemistry
  bert-loves-chemistry: a repository of HuggingFace models applied on chemical SMILES data for drug design, chemical modelling, etc.
  ☆439Updated 4 months ago
• baker-laboratory / rf_diffusion_all_atom
  Public RFDiffusionAA repo
  ☆376Updated 8 months ago
• PatWalters / resources_2025
  Machine Learning in Drug Discovery Resources 2024
  ☆206Updated 2 months ago
• microsoft / molecule-generation
  Implementation of MoLeR: a generative model of molecular graphs which supports scaffold-constrained generation
  ☆292Updated last year