Alternatives and similar repositories for mlcgmd

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

• wwang2 / CoarseGrainingVAE
  Geometric super-resolution for molecular geometries
  ☆41Updated 3 years ago
• torchmd / torchmd-protein-thermodynamics
  Tutorials and data necessary to reproduce the results of publication Machine Learning Coarse-Grained Potentials of Protein Thermodynamics
  ☆89Updated 7 months ago
• kyonofx / MDsim
  [TMLR 2023] Training and simulating MD with ML force fields
  ☆112Updated 10 months ago
• microsoft / two-for-one-diffusion
  This Denoising Force Field (DFF) codebase provides a Pytorch framework for the method presented in Two for one: Diffusion models and forc…
  ☆65Updated last year
• risilab / cormorant
  Codebase for Cormorant Neural Networks
  ☆60Updated 3 years ago
• gncs / graphdg
  Generative model for molecular distance geometry
  ☆38Updated 2 years ago
• atomistic-machine-learning / cG-SchNet
  cG-SchNet - a conditional generative neural network for 3d molecular structures
  ☆62Updated 2 years ago
• torchmd / torchmd-cg
  Example to fit parameters and run CG simulations using TorchMD and Schnet
  ☆47Updated 3 years ago
• BaratiLab / GAMD
  Data and code for graph neural network accelerated molecular dynamics
  ☆42Updated 3 years ago
• yuyangw / Denoise-Pretrain-ML-Potential
  Implementation of "Denoise Pretraining on Non-equilibrium Molecular Conformations for Accurate and Transferable Neural Potentials" in PyT…
  ☆14Updated 2 years ago
• noegroup / flowm
  Flow-matching for coarse graining of miniproteins.
  ☆18Updated 2 years ago
• microsoft / timewarp
  Timewarp is a research project using deep learning to accelerate molecular dynamics simulation.
  ☆56Updated last year
• noegroup / paper_boltzmann_generators
  ☆88Updated 3 years ago
• AlexDuvalinho / geometric-gnns
  List of Geometric GNNs for 3D atomic systems
  ☆115Updated last year
• atomistic-machine-learning / G-SchNet
  G-SchNet - a generative model for 3d molecular structures
  ☆142Updated 2 years ago
• PattanaikL / chiral_gnn
  ☆21Updated 3 years ago
• nyu-dl / dl4chem-mgm
  ☆67Updated 3 years ago
• vict0rsch / faenet
  ☆33Updated 6 months ago
• XieResearchGroup / Physics-aware-Multiplex-GNN
  Code for our Nature Scientific Reports paper "A universal framework for accurate and efficient geometric deep learning of molecular syste…
  ☆72Updated 10 months ago
• aspuru-guzik-group / group-selfies
  ☆66Updated 2 years ago
• arthurkosmala / EwaldMP
  Reference implementation of "Ewald-based Long-Range Message Passing for Molecular Graphs" (ICML 2023)
  ☆50Updated 2 years ago
• 20171130 / Equivariant-NN-Zoo
  A library for building equivariant neural networks and a zoo of implementations & examples.
  ☆32Updated 3 years ago
• mouthful / ClofNet
  ☆23Updated last year
• ncfrey / litmatter
  Rapid experimentation and scaling of deep learning models on molecular and crystal graphs.
  ☆75Updated last year
• keiradams / ChIRo
  Public Implementation of ChIRo from "Learning 3D Representations of Molecular Chirality with Invariance to Bond Rotations"
  ☆54Updated 3 years ago
• YinanHuang / 3DLinker
  An E(3) Equivariant Variational Autoencoder for Molecular Linker Design
  ☆47Updated 2 years ago
• shehzaidi / pre-training-via-denoising
  Official implementation of pre-training via denoising for TorchMD-NET
  ☆96Updated 2 years ago
• coleygroup / polymer-chemprop
  Message Passing Neural Networks for Molecule Property Prediction
  ☆45Updated 2 years ago
• chao1224 / Geom3D
  Geom3D: Geometric Modeling on 3D Structures, NeurIPS 2023
  ☆124Updated last year
• ASK-Berkeley / OM-TPS
  [ICML 2025] Repurposing pre-trained score-based generative models for transition path sampling by minimizing the Onsager-Machlup (OM) act…
  ☆18Updated last month