Alternatives and similar repositories for Respite_MPP

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

• uta-smile / RetroXpert
  ☆64Updated 4 years ago
• coleygroup / Graph2SMILES
  ☆62Updated last year
• Jamson-Zhong / Graph2Edits
  ☆34Updated 2 years ago
• OdinZhang / ResGen
  3D_Molecular_Generation
  ☆100Updated 10 months ago
• molML / MoleculeACE
  A tool for evaluating the predictive performance on activity cliff compounds of machine learning models
  ☆188Updated 7 months ago
• Xundrug / MolGpKa
  The graph-convolutional neural network for pka prediction
  ☆88Updated last year
• ziqi92 / Modof
  Molecule Optimization via Fragment-based Generative Models
  ☆42Updated 2 years ago
• knu-lcbc / RetroTRAE
  Retrosynthetic prediction with Atom Environments
  ☆37Updated 2 years ago
• wzxxxx / Substructure-Mask-Explanation
  structure-based explanation methods
  ☆28Updated last year
• guaguabujianle / GIGN
  ☆45Updated 2 years ago
• linminhtoo / neuralsym
  Reimplementation of Segler et al's Template Relevance Network (NeuralSym) in their seminal Nature publication
  ☆33Updated 3 years ago
• otori-bird / retrosynthesis
  ☆70Updated last year
• NTU-MedAI / MolFrag
  Obtain and organize all feasible fragmentation of molecular methods
  ☆33Updated 2 years ago
• jfjoung / mechanism_prediction
  ☆29Updated last year
• agave233 / GeomGCL
  Official implementation for AAAI 2022 paper: "GeomGCL: Geometric Graph Contrastive Learning for Molecular Property Prediction".
  ☆22Updated 3 years ago
• lmqfly / Geometry-Deep-Learning-for-Drug-Discovery
  Geometry Deep Learning for Drug Discovery and Life Science
  ☆71Updated last year
• MolecularAI / PaRoutes
  Home of the PaRoutes framework for benchmarking multi-step retrosynthesis predictions.
  ☆81Updated last year
• luost26 / ChemProjector
  Projecting Molecules into Synthesizable Chemical Spaces (ICML 2024)
  ☆45Updated this week
• ZangXuan / HiMol
  ☆27Updated 2 years ago
• jiaor17 / 3D-EMGP
  [AAAI 2023] The implementation for the paper "Energy-Motivated Equivariant Pretraining for 3D Molecular Graphs"
  ☆33Updated last year
• HelloJocelynLu / t5chem
  Transformer-based model for chemical reactions
  ☆86Updated 5 months ago
• CSUBioGroup / PGMG
  The official PyTorch implementation of PGMG: A Pharmacophore-Guided Deep Learning Approach for Bioactive Molecule Generation.
  ☆64Updated last year
• wujialu / MF-SuP-pKa
  Pytorch implementation of “MF-SuP-pKa: multi-fidelity modeling with subgraph pooling mechanism for pKa prediction”
  ☆20Updated 2 years ago
• papercodekl / MolecularGET
  ☆16Updated 5 years ago
• reymond-group / RAscore
  Retrosynthetic Accessibility (RA) score learned from computer aided synthesis planning
  ☆90Updated 4 years ago
• bigchem / synthesis
  Contains results and data from Augmented Transformer article
  ☆38Updated 5 years ago
• HyunSeobKim / CHEM-BERT
  pre-training BERT with molecular data
  ☆48Updated 3 years ago
• MolecularAI / MolBART
  Pretrained SMILES transformation model for finetuning for diverse molecular tasks.
  ☆49Updated 3 years ago
• idrugLab / FP-GNN
  ☆67Updated 2 years ago
• connorcoley / scscore
  ☆106Updated 4 years ago