Alternatives and similar repositories for EdgeSHAPer

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

• volkamerlab / maxsmi
  maxsmi: a guide to SMILES augmentation. Find the optimal SMILES augmentation for accurate molecular prediction.
  ☆33Updated last year
• ml-jku / MHNfs
  ☆21Updated last year
• capoe / libpqr
  Bias-controlled 3D generative framework for structure-based ligand design
  ☆17Updated 2 years ago
• HamidHadipour / Deep-clustering-of-small-molecules-at-large-scale-via-variational-autoencoder-embedding-and-K-means
  ☆16Updated last year
• 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
• keiserlab / autofragdiff
  Autoregressive fragment-based diffusion for target-aware ligand design
  ☆29Updated last year
• blackmints / InteractionNet
  ☆12Updated 5 years ago
• AITRICS / mol_reliable_gnn
  Source codes for 'A baseline for reliable molecular prediction models via Bayesian learning'
  ☆28Updated 4 years ago
• josejimenezluna / xaibench_tf
  Supporting models and data to doi 10.1021/acs.jcim.1c01163
  ☆15Updated 2 years ago
• bayeslabs / genmol
  Molecular Structure Generation
  ☆30Updated 11 months ago
• MinkaiXu / ConfVAE-ICML21
  An End-to-End Framework for Molecular Conformation Generation via Bilevel Programming (ICML'21)
  ☆51Updated 4 years ago
• kimeguida / ProCare
  ProCare: A Point Cloud Registration Approach to Align Protein Cavities
  ☆30Updated 2 years ago
• CMACH508 / AlphaDrug
  AlphaDrug: Protein Target Specific De Novo Molecular Generation
  ☆40Updated 2 years ago
• LDeng0205 / confidence-bootstrapping
  Implementation of the Confidence Bootstrapping procedure for protein-ligand docking.
  ☆26Updated last year
• Laboratoire-de-Chemoinformatique / hyfactor
  Official code for the publication "HyFactor: Hydrogen-count labelled graph-based defactorization Autoencoder".
  ☆18Updated 2 years ago
• itakigawa / pyg_chemprop
  A concise and easy-to-customize reimplementation of "ChemProp" (Yang et al, 2019) in PyTorch Geometric.
  ☆23Updated 3 years ago
• idrugLab / hignn
  Code for "HiGNN: A Hierarchical Informative Graph Neural Network for Molecular Property Prediction Equipped with Feature-Wise Attention"
  ☆51Updated 2 years ago
• RMeli / gnina-torch
  🔥 PyTorch implementation of GNINA scoring function for molecular docking
  ☆65Updated 5 months ago
• RekerLab / DeepDelta
  DeepDelta is a pairwise deep learning approach based on Chemprop that processes two molecules simultaneously and learns to predict proper…
  ☆47Updated last year
• danielvlla / Few-Shot-Learning-for-Low-Data-Drug-Discovery
  Few-shot machine learning for low-data drug discovery.
  ☆19Updated 3 years ago
• KemperNiklas / FragNet
  Official Implementation of Expressivity and Generalization: Fragment-Biases for Molecular GNNs
  ☆19Updated 9 months ago
• cieplinski-tobiasz / smina-docking-benchmark
  ☆74Updated 2 years ago
• juexinwang / NRI-MD
  Neural relational inference for molecular dynamics simulations
  ☆59Updated 2 years ago
• Jonas-Verhellen / MolecularGraphPareto
  ☆16Updated last year
• chenxiaowei-vincent / XGraphBoost
  ☆58Updated 4 years ago
• shenwanxiang / ChemBench
  MoleculeNet benchmark dataset & MolMapNet dataset
  ☆63Updated 3 years ago
• oxpig / STRIFE
  ☆16Updated 2 years ago
• MarieOestreich / DrugDiff
  ☆41Updated 4 months ago
• danielflamshep / xyztransformer
  coming soon
  ☆28Updated 2 years ago