Alternatives and similar repositories for AttentiveFP

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

• bp-kelley / descriptastorus
  Descriptor computation(chemistry) and (optional) storage for machine learning
  ☆273Updated last year
• wengong-jin / multiobj-rationale
  Multi-Objective Molecule Generation using Interpretable Substructures (ICML 2020)
  ☆165Updated 3 years ago
• biomed-AI / MolRep
  MolRep: A Deep Representation Learning Library for Molecular Property Prediction
  ☆129Updated last year
• molML / MoleculeACE
  A tool for evaluating the predictive performance on activity cliff compounds of machine learning models
  ☆204Updated 11 months ago
• devalab / molgpt
  ☆167Updated 2 years ago
• lishuya17 / MONN
  MONN: a Multi-Objective Neural Network for Predicting Pairwise Non-Covalent Interactions and Binding Affinities between Compounds and Pro…
  ☆104Updated 5 years ago
• luost26 / 3D-Generative-SBDD
  💊 A 3D Generative Model for Structure-Based Drug Design (NeurIPS 2021)
  ☆200Updated 2 years ago
• yuyangw / MolCLR
  Implementation of MolCLR: "Molecular Contrastive Learning of Representations via Graph Neural Networks" in PyG.
  ☆312Updated 2 years ago
• dreadlesss / rdkit_summary
  rdkit总结与实践
  ☆245Updated 5 years ago
• chao1224 / GraphMVP
  Pre-training Molecular Graph Representation with 3D Geometry, ICLR'22 (https://openreview.net/forum?id=xQUe1pOKPam)
  ☆209Updated 3 years ago
• lihan97 / KPGT
  codes for KPGT (Knowledge-guided Pre-training of Graph Transformer)
  ☆121Updated last year
• pyli0628 / MPG
  ☆47Updated 2 years ago
• SY575 / CMPNN
  ☆77Updated 2 years ago
• idrugLab / FP-GNN
  ☆70Updated 2 years ago
• uta-smile / RetroXpert
  ☆65Updated 4 years ago
• guaguabujianle / MGraphDTA
  ☆59Updated last year
• connorcoley / rdchiral
  Wrapper for RDKit's RunReactants to improve stereochemistry handling
  ☆181Updated 2 years ago
• asarigun / awesome-denovo-papers
  Awesome De novo drugs design papers
  ☆90Updated 2 years ago
• calvin-zcx / moflow
  MoFlow: an invertible flow model for generating molecular graphs
  ☆146Updated 2 years ago
• zaixizhang / Awesome-SBDD
  Papers about Structure-based Drug Design (SBDD)
  ☆138Updated 4 months ago
• undeadpixel / reinvent-randomized
  Recurrent Neural Network using randomized SMILES strings to generate molecules
  ☆93Updated 5 years ago
• jkwang93 / MCMG
  MCMG_V1
  ☆76Updated 3 years ago
• divelab / MoleculeX
  ☆171Updated 3 years ago
• kamikaze0923 / jtvae
  Junctional Tree Variational Auto-encoder
  ☆27Updated 5 years ago
• XinhaoLi74 / SmilesPE
  SMILES Pair Encoding: A data-driven substructure representation of chemicals
  ☆216Updated 2 years ago
• pcko1 / Deep-Drug-Coder
  A tensorflow.keras generative neural network for de novo drug design, first-authored in Nature Machine Intelligence while working at Astr…
  ☆188Updated last month
• Layne-Huang / PMDM
  ☆145Updated 5 months ago
• connorcoley / retrosim
  ☆86Updated 7 years ago
• EBjerrum / SMILES-enumeration
  SMILES enumeration for QSAR modelling using LSTM recurrent neural networks
  ☆247Updated 3 years ago
• mufeili / DL4MolecularGraph
  Literature of deep learning for graphs in Chemistry and Biology
  ☆201Updated 5 years ago