Alternatives and similar repositories for MHNfs

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

• valence-labs / mood-experiments
  Molecular Out-Of-Distribution
  ☆37Updated 3 months ago
• SeonghwanSeo / BBAR
  Official Github for "Molecular generative model via retrosynthetically prepared chemical building block assembly" (Advanced Science)
  ☆33Updated 3 months ago
• DeepGraphLearning / CGCF-ConfGen
  Learning Neural Generative Dynamics for Molecular Conformation Generation (ICLR 2021)
  ☆22Updated 3 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
• rinikerlab / molecular_time_series
  Code and datasets from the publication https://doi.org/10.1186/s13321-023-00787-9
  ☆20Updated last year
• dbkgroup / prop_gen
  A novel hybrid method for generating molecules with desired property scores.
  ☆42Updated 3 years ago
• chemprop / chemprop_benchmark
  Chemprop benchmarking scripts and data for v1
  ☆27Updated last year
• haoteli / MOSAIC
  Multiple Optimized Specialists for AI-Driven Chemical Predictions
  ☆19Updated 2 months ago
• ACE-KAIST / PIGNet2
  ☆12Updated last year
• aivant / ShapeLinker
  ☆23Updated last year
• AITRICS / FREED
  Fragment-based generative RL with Explorative Experience replay for Drug design (FREED)
  ☆53Updated 3 years ago
• schwallergroup / mhnn
  Molecular Hypergraph Neural Network
  ☆38Updated last week
• ETHmodlab / molecular_design_with_beam_search
  ☆23Updated 3 years ago
• swansonk14 / chemfunc
  Useful functions for working with small molecules
  ☆53Updated 6 months ago
• keiserlab / autofragdiff
  Autoregressive fragment-based diffusion for target-aware ligand design
  ☆29Updated last year
• RMeli / gnina-torch
  🔥 PyTorch implementation of GNINA scoring function for molecular docking
  ☆66Updated 4 months ago
• danielflamshep / xyztransformer
  coming soon
  ☆28Updated 2 years ago
• cisert / bcpaff
  Exploring protein-ligand binding affinity prediction with electron density-based geometric deep learning
  ☆12Updated 2 years ago
• cieplinski-tobiasz / smina-docking-benchmark
  ☆74Updated 2 years ago
• ml-jku / vnegnn
  ☆32Updated 2 months ago
• rxn4chemistry / OpenNMT-py
  RXN fork of OpenNMT-py - Open Source Neural Machine Translation in PyTorch
  ☆26Updated last year
• ngminhtri0394 / GEFA
  Implementation of GEFA: Early Fusion Approach in Drug-Target Affinity Prediction
  ☆21Updated 4 years ago
• AndMastro / EdgeSHAPer
  EdgeSHAPer: Bond-Centric Shapley Value-Based Explanation Method for Graph Neural Networks
  ☆27Updated 3 weeks ago
• rxn4chemistry / disconnection_aware_retrosynthesis
  ☆30Updated 2 years ago
• MolecularAI / exahustive_search_mol2mol
  ☆11Updated 9 months ago
• zoom-wang112358 / MOLLEO
  Source code of MOLLEO
  ☆45Updated last week
• Carlssonlab / conformalpredictor
  Machine learning accelerated docking screens
  ☆56Updated 5 months ago
• devalab / CIGIN
  AAAI 2020: Chemically Interpretable Graph Interaction Network for Prediction of Pharmacokinetic Properties of Drug-like Molecules
  ☆35Updated 3 years ago
• volkamerlab / maxsmi
  maxsmi: a guide to SMILES augmentation. Find the optimal SMILES augmentation for accurate molecular prediction.
  ☆32Updated last year