Alternatives and similar repositories for CoarseGrainingVAE

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

• noegroup / flowm
  Flow-matching for coarse graining of miniproteins.
  ☆18Updated 2 years ago
• Ferg-Lab / DiAMoNDBack
  DiAMoNDBack: Diffusion-denoising Autoregressive Model for Non-Deterministic Backmapping of Cα Protein Traces
  ☆19Updated last month
• YinanHuang / 3DLinker
  An E(3) Equivariant Variational Autoencoder for Molecular Linker Design
  ☆47Updated 2 years ago
• learningmatter-mit / GenZProt
  ☆27Updated last year
• bytedance / OpenMM-Python-Force
  Run OpenMM with forces provided by any Python program
  ☆35Updated 6 months ago
• torchmd / torchmd-protein-thermodynamics
  Tutorials and data necessary to reproduce the results of publication Machine Learning Coarse-Grained Potentials of Protein Thermodynamics
  ☆84Updated 4 months ago
• guanjq / confopt_official
  The official implementation of Energy-Inspired Molecular Conformation Optimization (ICLR 2022)
  ☆36Updated 2 years ago
• gncs / graphdg
  Generative model for molecular distance geometry
  ☆39Updated 2 years ago
• compsciencelab / torchmd-exp
  Implementation of Differentiable Molecular Simulations with torchMD.
  ☆15Updated last year
• bjing2016 / scalar-fields
  Equivariant Scalar Fields for Molecular Docking with Fast Fourier Transforms
  ☆29Updated last year
• volkamerlab / maxsmi
  maxsmi: a guide to SMILES augmentation. Find the optimal SMILES augmentation for accurate molecular prediction.
  ☆31Updated last year
• aivant / ShapeLinker
  ☆23Updated last year
• luigibonati / deep-learning-slow-modes
  Supporting data for the manuscript "Deep learning the slow modes for rare events sampling"
  ☆20Updated last year
• valence-labs / mood-experiments
  Molecular Out-Of-Distribution
  ☆37Updated 2 months ago
• danielflamshep / xyztransformer
  coming soon
  ☆28Updated 2 years ago
• atomistic-machine-learning / cG-SchNet
  cG-SchNet - a conditional generative neural network for 3d molecular structures
  ☆61Updated 2 years ago
• DeepGraphLearning / CGCF-ConfGen
  Learning Neural Generative Dynamics for Molecular Conformation Generation (ICLR 2021)
  ☆22Updated 3 years ago
• ghorbanimahdi73 / GraphVampNet
  ☆15Updated 3 years ago
• torchmd / torchmd-cg
  Example to fit parameters and run CG simulations using TorchMD and Schnet
  ☆46Updated 3 years ago
• dptech-corp / Uni-pKa
  The official repository of Uni-pKa
  ☆62Updated 2 months ago
• tiwarylab / DDPM_REMD
  Denoising diffusion probabilistic models for replica exchange
  ☆24Updated 3 years ago
• choderalab / espaloma-charge
  Standalone charge assignment from Espaloma framework.
  ☆39Updated 11 months ago
• smu-tao-group / LAST
  LAST: Latent Space Assisted Adaptive Sampling for Protein Trajectories
  ☆12Updated 2 years ago
• MolecularAI / reaction-graph-link-prediction
  ☆14Updated 8 months ago
• RMeli / gnina-torch
  🔥 PyTorch implementation of GNINA scoring function for molecular docking
  ☆66Updated 3 months ago
• noegroup / bgmol
  Molecular mechanics systems and simulation data
  ☆16Updated last year
• tiwarylab / af2rave
  Boltzmann-ranked alternative protein conformations from reduced-MSA AlphaFold2
  ☆48Updated 2 weeks ago
• coleygroup / shepherd
  Training and inference code for ShEPhERD: Diffusing shape, electrostatics, and pharmacophores for bioisosteric drug design [ICLR 2025 ora…
  ☆68Updated 2 weeks ago
• zrqiao / torch-gauge
  A light-weight PyTorch extension for equivariant deep learning
  ☆16Updated 4 months ago
• coleygroup / polymer-chemprop
  Message Passing Neural Networks for Molecule Property Prediction
  ☆40Updated 2 years ago