Alternatives and similar repositories for Respite_MPP

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

• coleygroup / Graph2SMILES
  ☆63Updated last year
• linminhtoo / neuralsym
  Reimplementation of Segler et al's Template Relevance Network (NeuralSym) in their seminal Nature publication
  ☆33Updated 3 years ago
• NTU-MedAI / MolFrag
  Obtain and organize all feasible fragmentation of molecular methods
  ☆33Updated 2 years ago
• luost26 / ChemProjector
  Projecting Molecules into Synthesizable Chemical Spaces (ICML 2024)
  ☆51Updated this week
• jiaor17 / 3D-EMGP
  [AAAI 2023] The implementation for the paper "Energy-Motivated Equivariant Pretraining for 3D Molecular Graphs"
  ☆33Updated last year
• HelloJocelynLu / EFGs
  A simple molecule fragmentation method.
  ☆37Updated last year
• wzxxxx / Substructure-Mask-Explanation
  structure-based explanation methods
  ☆28Updated last year
• uta-smile / RetroXpert
  ☆64Updated 4 years ago
• OdinZhang / AI-Physics-DrugDiscovery
  my own studied materials and scripts
  ☆54Updated 6 months ago
• guaguabujianle / GIGN
  ☆48Updated 2 years ago
• lmqfly / Geometry-Deep-Learning-for-Drug-Discovery
  Geometry Deep Learning for Drug Discovery and Life Science
  ☆71Updated last year
• 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…
  ☆68Updated 2 years ago
• ZangXuan / HiMol
  ☆27Updated 2 years ago
• Jamson-Zhong / Graph2Edits
  ☆34Updated 2 years ago
• Xundrug / MolGpKa
  The graph-convolutional neural network for pka prediction
  ☆88Updated last year
• aspuru-guzik-group / Tartarus
  A Benchmarking Platform for Realistic And Practical Inverse Molecular Design
  ☆78Updated 5 months ago
• molML / MoleculeACE
  A tool for evaluating the predictive performance on activity cliff compounds of machine learning models
  ☆193Updated 8 months ago
• jfjoung / mechanism_prediction
  ☆30Updated last year
• ziqi92 / Modof
  Molecule Optimization via Fragment-based Generative Models
  ☆42Updated 2 years ago
• agave233 / GeomGCL
  Official implementation for AAAI 2022 paper: "GeomGCL: Geometric Graph Contrastive Learning for Molecular Property Prediction".
  ☆22Updated 3 years ago
• HyunSeobKim / CHEM-BERT
  pre-training BERT with molecular data
  ☆49Updated 4 years ago
• keiradams / SQUID
  Official implementation of "Equivariant Shape-Conditioned Generation of 3D Molecules for Ligand-Based Drug Design"
  ☆67Updated 10 months ago
• knu-lcbc / RetroTRAE
  Retrosynthetic prediction with Atom Environments
  ☆37Updated 2 years ago
• pengxingang / MolDiff
  MolDiff: Addressing the Atom-Bond Inconsistency Problem in 3D Molecule Diffusion Generation
  ☆73Updated last year
• dptech-corp / Uni-pKa
  The official repository of Uni-pKa
  ☆82Updated 6 months ago
• wzxxxx / MGA
  MGA
  ☆44Updated 4 years ago
• CSUBioGroup / PGMG
  The official PyTorch implementation of PGMG: A Pharmacophore-Guided Deep Learning Approach for Bioactive Molecule Generation.
  ☆64Updated last year
• bigchem / synthesis
  Contains results and data from Augmented Transformer article
  ☆39Updated 5 years ago
• wujialu / MF-SuP-pKa
  Pytorch implementation of “MF-SuP-pKa: multi-fidelity modeling with subgraph pooling mechanism for pKa prediction”
  ☆20Updated 2 years ago
• owencqueen / PolymerGNN
  Polymer property prediction with GNNs and deep set learning.
  ☆24Updated 2 years ago