Alternatives and similar repositories for ADKF-IFT

Users that are interested in ADKF-IFT are comparing it to the libraries listed below

• AITRICS / FREED
  Fragment-based generative RL with Explorative Experience replay for Drug design (FREED)
  ☆53Updated 3 years ago
• Ryan-Rhys / Constrained-Bayesian-Optimisation-for-Automatic-Chemical-Design
  Code to accompany the paper "Constrained Bayesian Optimisation for Automatic Chemical Design" https://pubs.rsc.org/en/content/articlehtml…
  ☆51Updated 2 years ago
• recursionpharma / mole_public
  Recursion's molecular foundation model
  ☆51Updated 3 weeks ago
• volkamerlab / maxsmi
  maxsmi: a guide to SMILES augmentation. Find the optimal SMILES augmentation for accurate molecular prediction.
  ☆31Updated last year
• MarieOestreich / DrugDiff
  ☆40Updated 3 months ago
• JacksonBurns / chemeleon
  CheMeleon Descriptor-based Foundation Model
  ☆52Updated this week
• chenxiaowei-vincent / XGraphBoost
  ☆59Updated 3 years ago
• ZimmermanGroup / ActiveTransfer
  ☆14Updated 3 years ago
• chemprop / chemprop_benchmark
  Chemprop benchmarking scripts and data for v1
  ☆27Updated last year
• RMeli / gnina-torch
  🔥 PyTorch implementation of GNINA scoring function for molecular docking
  ☆66Updated 3 months ago
• yuyangw / iMolCLR
  Implementation of iMolCLR: "Improving Molecular Contrastive Learning via Faulty Negative Mitigation and Decomposed Fragment Contrast" in …
  ☆18Updated 2 years ago
• idrugLab / hignn
  Code for "HiGNN: A Hierarchical Informative Graph Neural Network for Molecular Property Prediction Equipped with Feature-Wise Attention"
  ☆50Updated 2 years ago
• AustinT / mol_ga
  Simple, lightweight package for genetic algorithms on molecules
  ☆56Updated 7 months ago
• itakigawa / pyg_chemprop
  A concise and easy-to-customize reimplementation of "ChemProp" (Yang et al, 2019) in PyTorch Geometric.
  ☆23Updated 3 years ago
• Hyunseung-Kim / molGCT
  ☆26Updated last year
• YinanHuang / 3DLinker
  An E(3) Equivariant Variational Autoencoder for Molecular Linker Design
  ☆47Updated 2 years ago
• seokhokang / reaction_yield_nn
  Uncertainty-aware prediction of chemical reaction yields with graph neural networks
  ☆23Updated 8 months ago
• jostorge / diffusion-hopping
  DiffHopp: A Graph Diffusion Model for Novel Drug Design via Scaffold Hopping
  ☆32Updated last year
• JacksonBurns / mordred-community
  Community-Maintained Version of mordred
  ☆73Updated last week
• aspuru-guzik-group / group-selfies
  ☆62Updated last year
• wenhao-gao / mol-opt
  Mol-Opt: a toolbox for molecular design
  ☆22Updated last year
• HelloJocelynLu / EFGs
  A simple molecule fragmentation method.
  ☆36Updated last year
• gmum / graph-representations
  Comparing graph representations for molecular features prediction
  ☆24Updated last year
• NetPharMedGroup / publication_fingerprint
  code for Zagidullin et al 2021 "Comparative analysis of molecular fingerprints in prediction of drug combination effects"
  ☆16Updated 2 years ago
• 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…
  ☆64Updated 2 years ago
• ml-jku / vnegnn
  ☆31Updated 2 months ago
• ml-jku / MHNfs
  ☆21Updated last year
• Coughy1991 / Reaction_condition_recommendation
  Code for training machine learning model for reaction condition prediction
  ☆42Updated 5 years ago
• m-mokaya / RIOP
  ☆17Updated 2 years ago
• maxime-langevin / scaffold-constrained-generation
  ☆37Updated 4 years ago