Alternatives and similar repositories for Respite_MPP

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

• jiaor17 / 3D-EMGP
  [AAAI 2023] The implementation for the paper "Energy-Motivated Equivariant Pretraining for 3D Molecular Graphs"
  ☆33Updated last year
• coleygroup / Graph2SMILES
  ☆64Updated 2 years ago
• uta-smile / RetroXpert
  ☆64Updated 4 years ago
• lmqfly / Geometry-Deep-Learning-for-Drug-Discovery
  Geometry Deep Learning for Drug Discovery and Life Science
  ☆71Updated last year
• HelloJocelynLu / EFGs
  A simple molecule fragmentation method.
  ☆40Updated 2 years ago
• ZangXuan / HiMol
  ☆29Updated 2 years ago
• luost26 / ChemProjector
  Projecting Molecules into Synthesizable Chemical Spaces (ICML 2024)
  ☆56Updated this week
• DirectMolecularConfGen / DMCG
  ☆60Updated 3 years ago
• 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
• linminhtoo / neuralsym
  Reimplementation of Segler et al's Template Relevance Network (NeuralSym) in their seminal Nature publication
  ☆35Updated 3 years ago
• 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
• ziqi92 / Modof
  Molecule Optimization via Fragment-based Generative Models
  ☆42Updated 2 years ago
• chao1224 / Geom3D
  Geom3D: Geometric Modeling on 3D Structures, NeurIPS 2023
  ☆130Updated last year
• HyunSeobKim / CHEM-BERT
  pre-training BERT with molecular data
  ☆50Updated 4 years ago
• molML / MoleculeACE
  A tool for evaluating the predictive performance on activity cliff compounds of machine learning models
  ☆200Updated 10 months ago
• keiradams / SQUID
  Official implementation of "Equivariant Shape-Conditioned Generation of 3D Molecules for Ligand-Based Drug Design"
  ☆67Updated last year
• aspuru-guzik-group / Tartarus
  A Benchmarking Platform for Realistic And Practical Inverse Molecular Design
  ☆77Updated 7 months ago
• THGLab / LP-PDBBind
  ☆58Updated 5 months ago
• Xundrug / MolGpKa
  The graph-convolutional neural network for pka prediction
  ☆91Updated last year
• wzxxxx / Substructure-Mask-Explanation
  structure-based explanation methods
  ☆28Updated last year
• pengxingang / MolDiff
  MolDiff: Addressing the Atom-Bond Inconsistency Problem in 3D Molecule Diffusion Generation
  ☆77Updated last year
• otori-bird / retrosynthesis
  ☆74Updated last year
• atomistic-machine-learning / schnetpack-gschnet
  G-SchNet extension for SchNetPack
  ☆63Updated last month
• guaguabujianle / GIGN
  ☆49Updated 2 years ago
• NTU-MedAI / MolFrag
  Obtain and organize all feasible fragmentation of molecular methods
  ☆33Updated 2 years ago
• jfjoung / mechanism_prediction
  ☆32Updated last year
• CSUBioGroup / PGMG
  The official PyTorch implementation of PGMG: A Pharmacophore-Guided Deep Learning Approach for Bioactive Molecule Generation.
  ☆66Updated 2 years ago
• conghaowang / GLDM
  ☆20Updated 11 months ago
• wangyu-sd / RetroExplainer
  RetroExplainer: A chemical knowledge and deep-leaning guided molecular assembly approach for retrosynthesis prediction with quantitative …
  ☆80Updated 2 years ago
• zaixizhang / FLAG
  Implementation of ICLR23 paper "Molecule Generation for Target Protein Binding with Structural Motifs"
  ☆70Updated last year