Alternatives and similar repositories for EdgeSHAPer

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

• maxime-langevin / scaffold-constrained-generation
  ☆37Updated 4 years ago
• YinanHuang / 3DLinker
  An E(3) Equivariant Variational Autoencoder for Molecular Linker Design
  ☆47Updated 2 years ago
• MinkaiXu / ConfVAE-ICML21
  An End-to-End Framework for Molecular Conformation Generation via Bilevel Programming (ICML'21)
  ☆51Updated 3 years ago
• SeonghwanSeo / BBAR
  Official Github for "Molecular generative model via retrosynthetically prepared chemical building block assembly" (Advanced Science)
  ☆33Updated 3 months ago
• keiserlab / autofragdiff
  Autoregressive fragment-based diffusion for target-aware ligand design
  ☆29Updated last year
• LDeng0205 / confidence-bootstrapping
  Implementation of the Confidence Bootstrapping procedure for protein-ligand docking.
  ☆26Updated last year
• ml-jku / MHNfs
  ☆21Updated last year
• illidanlab / MolSearch
  Implementation of MolSearch paper
  ☆22Updated last year
• FangpingWan / DeepCPI
  ☆17Updated 5 years ago
• volkamerlab / maxsmi
  maxsmi: a guide to SMILES augmentation. Find the optimal SMILES augmentation for accurate molecular prediction.
  ☆31Updated last year
• NetPharMedGroup / publication_fingerprint
  code for Zagidullin et al 2021 "Comparative analysis of molecular fingerprints in prediction of drug combination effects"
  ☆16Updated 2 years ago
• blackmints / InteractionNet
  ☆12Updated 4 years ago
• anton-bushuiev / PPIformer
  Learning to design protein-protein interactions with enhanced generalization (ICLR 2024)
  ☆44Updated 5 months ago
• cieplinski-tobiasz / smina-docking-benchmark
  ☆73Updated 2 years ago
• jostorge / diffusion-hopping
  DiffHopp: A Graph Diffusion Model for Novel Drug Design via Scaffold Hopping
  ☆32Updated last year
• HamidHadipour / Deep-clustering-of-small-molecules-at-large-scale-via-variational-autoencoder-embedding-and-K-means
  ☆16Updated last year
• juanniwu / t-SMILES
  ☆33Updated 2 months ago
• m-mokaya / RIOP
  ☆17Updated 2 years ago
• RMeli / gnina-torch
  🔥 PyTorch implementation of GNINA scoring function for molecular docking
  ☆66Updated 3 months ago
• grisoniFr / de_novo_design_RNN
  Code for "De novo molecular design with chemical language models"
  ☆13Updated 3 years ago
• ml-jku / vnegnn
  ☆31Updated last month
• yasminenahal / hitl-al-gomg
  Active learning workflow to train and fine-tune molecular property predictors with chemist feedback for goal-oriented molecule generation…
  ☆14Updated 2 months ago
• ziqi92 / Modof
  Molecule Optimization via Fragment-based Generative Models
  ☆42Updated 2 years ago
• Rose-STL-Lab / LIMO
  generative model for drug discovery
  ☆59Updated last year
• Minys233 / Dynaformer
  ☆31Updated 11 months ago
• itakigawa / pyg_chemprop
  A concise and easy-to-customize reimplementation of "ChemProp" (Yang et al, 2019) in PyTorch Geometric.
  ☆23Updated 3 years ago
• ACE-KAIST / PIGNet2
  ☆12Updated last year
• CMACH508 / AlphaDrug
  AlphaDrug: Protein Target Specific De Novo Molecular Generation
  ☆40Updated 2 years ago
• zaixizhang / FLAG
  Implementation of ICLR23 paper "Molecule Generation for Target Protein Binding with Structural Motifs"
  ☆67Updated last year
• yuyangw / iMolCLR
  Implementation of iMolCLR: "Improving Molecular Contrastive Learning via Faulty Negative Mitigation and Decomposed Fragment Contrast" in …
  ☆18Updated 2 years ago