Alternatives and similar repositories for FragNet

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

• danielflamshep / xyztransformer
  coming soon
  ☆28Updated 2 years ago
• daenuprobst / molsetrep
  Molecular Set Representation Learning
  ☆50Updated 5 months ago
• YinanHuang / 3DLinker
  An E(3) Equivariant Variational Autoencoder for Molecular Linker Design
  ☆51Updated 3 years ago
• HelloJocelynLu / EFGs
  A simple molecule fragmentation method.
  ☆40Updated 2 years ago
• NTU-MedAI / MolFrag
  Obtain and organize all feasible fragmentation of molecular methods
  ☆33Updated 2 years ago
• fate1997 / FFiNet
  Force field-inspired molecular representation learning model
  ☆22Updated 2 years ago
• schwallergroup / steer
  ☆42Updated last month
• volkamerlab / maxsmi
  maxsmi: a guide to SMILES augmentation. Find the optimal SMILES augmentation for accurate molecular prediction.
  ☆34Updated last year
• juanniwu / t-SMILES
  ☆39Updated 8 months ago
• ziqi92 / Modof
  Molecule Optimization via Fragment-based Generative Models
  ☆42Updated 2 years ago
• Hyunseung-Kim / molGCT
  ☆26Updated last year
• OdinZhang / SDEGen
  ☆24Updated 2 years ago
• schwallergroup / mhnn
  Molecular Hypergraph Neural Network
  ☆43Updated 5 months ago
• ml-jku / MHNfs
  ☆20Updated last year
• HamidHadipour / Deep-clustering-of-small-molecules-at-large-scale-via-variational-autoencoder-embedding-and-K-means
  ☆17Updated last year
• anny0316 / Drug3D-Net
  A Spatial-temporal Gated Attention Module for Molecular Property Prediction Based on Molecular Geometry
  ☆32Updated 4 years ago
• pnnl / solubility-prediction-paper
  ☆15Updated 3 years ago
• SeonghwanSeo / DeepDL
  Official github for "Drug-likeness scoring based on unsupervised learning" (Chemical Science)
  ☆24Updated 3 months ago
• DrugAI / ACNet
  ☆17Updated 3 years ago
• idrugLab / hignn
  Code for "HiGNN: A Hierarchical Informative Graph Neural Network for Molecular Property Prediction Equipped with Feature-Wise Attention"
  ☆52Updated 3 years ago
• luost26 / ChemProjector
  Projecting Molecules into Synthesizable Chemical Spaces (ICML 2024)
  ☆57Updated last week
• chao1224 / GeoSSL
  GeoSSL: Molecular Geometry Pretraining with SE(3)-Invariant Denoising Distance Matching, ICLR'23 (https://openreview.net/forum?id=CjTHVo1…
  ☆47Updated 2 years ago
• cadd-synthetic / GASA
  Synthetic Accessible Prediction of Organic Compounds based on Graph Attention Mechanism
  ☆23Updated 2 years ago
• chemprop / chemprop_benchmark
  Chemprop benchmarking scripts and data for v1
  ☆29Updated last year
• pnnl / FragNet
  A Graph Neural Network for molecular property prediction with four levels of Interpretability.
  ☆24Updated 4 months ago
• futianfan / DST
  (differentiable) gradient-based optimization on a chemical graph for de novo molecule design/optimization (ICLR 2022)
  ☆31Updated 2 years ago
• zielesny / ErtlFunctionalGroupsFinder
  ErtlFunctionalGroupsFinder for CDK
  ☆18Updated 2 years ago
• kimeguida / ProCare
  ProCare: A Point Cloud Registration Approach to Align Protein Cavities
  ☆30Updated 3 years ago
• juexinwang / NRI-MD
  Neural relational inference for molecular dynamics simulations
  ☆58Updated 2 years ago
• jules-leguy / EvoMol
  Evolutionary algorithm for the optimization of molecular properties.
  ☆59Updated 7 months ago