Alternatives and similar repositories for ADKF-IFT

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

• JacksonBurns / astartes
  Better Data Splits for Machine Learning
  ☆90Updated last month
• 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…
  ☆52Updated 2 years ago
• deepmodeling / unimol_tools
  unimol_tools: a easy-use & auto-ml molecule property prediction tool
  ☆23Updated last week
• itakigawa / pyg_chemprop
  A concise and easy-to-customize reimplementation of "ChemProp" (Yang et al, 2019) in PyTorch Geometric.
  ☆23Updated 3 years ago
• AITRICS / FREED
  Fragment-based generative RL with Explorative Experience replay for Drug design (FREED)
  ☆55Updated 3 years ago
• volkamerlab / maxsmi
  maxsmi: a guide to SMILES augmentation. Find the optimal SMILES augmentation for accurate molecular prediction.
  ☆34Updated last year
• Ryan-Rhys / The-Photoswitch-Dataset
  Repository containing a benchmark dataset for machine learning property prediction of photoswitch molecules: https://pubs.rsc.org/en/cont…
  ☆88Updated 2 years ago
• chenxiaowei-vincent / XGraphBoost
  ☆58Updated 4 years ago
• MarieOestreich / DrugDiff
  ☆45Updated 7 months ago
• aamini / chemprop
  Fast and scalable uncertainty quantification for neural molecular property prediction, accelerated optimization, and guided virtual scree…
  ☆124Updated 4 years ago
• JacksonBurns / mordred-community
  Community-Maintained Version of mordred
  ☆87Updated last week
• recursionpharma / mole_public
  Recursion's molecular foundation model
  ☆62Updated 4 months ago
• idrugLab / hignn
  Code for "HiGNN: A Hierarchical Informative Graph Neural Network for Molecular Property Prediction Equipped with Feature-Wise Attention"
  ☆51Updated 2 years ago
• RMeli / gnina-torch
  🔥 PyTorch implementation of GNINA scoring function for molecular docking
  ☆70Updated 7 months ago
• JacksonBurns / chemeleon
  CheMeleon Descriptor-based Foundation Model
  ☆90Updated last month
• ur-whitelab / maxent
  MaxEnt code for fitting simulation outcomes/statistical models to observations
  ☆16Updated 3 years ago
• wenhao-gao / mol_opt
  ☆222Updated last year
• azminewasi / Awesome-MoML-NeurIPS24
  ALL Molecular ML papers from NeurIPS'24.
  ☆61Updated 11 months ago
• SteshinSS / lohi_neurips2023
  Lo-Hi: Practical ML Drug Discovery Benchmark paper
  ☆11Updated last year
• jostorge / diffusion-hopping
  DiffHopp: A Graph Diffusion Model for Novel Drug Design via Scaffold Hopping
  ☆34Updated 2 years ago
• pluskal-lab / MassSpecGym
  MassSpecGym: A benchmark for the discovery and identification of molecules (NeurIPS 2024 Spotlight)
  ☆94Updated this week
• ml-jku / vnegnn
  ☆39Updated last week
• GSK-AI / meta-learning-qsar
  Meta-Learning GNN Initializations for Low-Resource Molecular Property Prediction
  ☆34Updated 5 years ago
• oriondollar / TransVAE
  A Transformer Based VAE Architecture for De Novo Molecular Design
  ☆101Updated 3 years ago
• wenhao-gao / SynNet
  ☆93Updated 2 years ago
• NetPharMedGroup / publication_fingerprint
  code for Zagidullin et al 2021 "Comparative analysis of molecular fingerprints in prediction of drug combination effects"
  ☆16Updated 3 years ago
• NVlabs / f-RAG
  Official code repository for the paper Molecule Generation with Fragment Retrieval Augmentation (NeurIPS 2024)
  ☆20Updated 6 months ago
• volkamerlab / ai_in_chemistry_workshop
  ai_in_chemistry_workshop
  ☆78Updated last year
• ncfrey / litmatter
  Rapid experimentation and scaling of deep learning models on molecular and crystal graphs.
  ☆75Updated 2 years ago
• Carlssonlab / conformalpredictor
  Machine learning accelerated docking screens
  ☆62Updated 9 months ago