Alternatives and similar repositories for ito

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

• torchmd / torchmd-protein-thermodynamics
  Tutorials and data necessary to reproduce the results of publication Machine Learning Coarse-Grained Potentials of Protein Thermodynamics
  ☆89Updated 8 months ago
• luigibonati / deep-learning-slow-modes
  Supporting data for the manuscript "Deep learning the slow modes for rare events sampling"
  ☆21Updated last year
• mirunacrt / synflownet
  A GFlowNet with a chemical synthesis action space.
  ☆92Updated 7 months ago
• aspuru-guzik-group / Tartarus
  A Benchmarking Platform for Realistic And Practical Inverse Molecular Design
  ☆77Updated 4 months ago
• general-molecular-simulations / so3lr
  SO3krates and Universal Pairwise Force Field for Molecular Simulation
  ☆127Updated this week
• aspuru-guzik-group / JANUS
  Code for the paper "JANUS: Parallel Tempered Genetic Algorithm Guided by Deep Neural Networks for Inverse Molecular Design"
  ☆84Updated 3 years ago
• aspuru-guzik-group / group-selfies
  ☆69Updated 2 years ago
• microsoft / timewarp
  Timewarp is a research project using deep learning to accelerate molecular dynamics simulation.
  ☆56Updated last year
• atomistic-machine-learning / schnetpack-gschnet
  G-SchNet extension for SchNetPack
  ☆61Updated 10 months ago
• kyonofx / MDsim
  [TMLR 2023] Training and simulating MD with ML force fields
  ☆112Updated 10 months ago
• dptech-corp / Uni-pKa
  The official repository of Uni-pKa
  ☆78Updated 5 months ago
• tiwarylab / RAVE
  Reweighted Autoencoded Variational Bayes for Enhanced Sampling (RAVE)
  ☆44Updated 5 years ago
• Exscientia / physicsml
  A package for all physics based/related models
  ☆53Updated last year
• chenruduan / OAReactDiff
  An object-aware diffusion model for generating chemical reactions
  ☆138Updated last year
• wwang2 / CoarseGrainingVAE
  Geometric super-resolution for molecular geometries
  ☆41Updated 3 years ago
• torchmd / torchmd-cg
  Example to fit parameters and run CG simulations using TorchMD and Schnet
  ☆47Updated 3 years ago
• openmm / spice-dataset
  A collection of QM data for training potential functions
  ☆182Updated 7 months ago
• seonghann / tsdiff
  Diffusion model for transition state prediction
  ☆41Updated last year
• isayevlab / AIMNet2
  ☆148Updated last year
• Ferg-Lab / DiAMoNDBack
  DiAMoNDBack: Diffusion-denoising Autoregressive Model for Non-Deterministic Backmapping of Cα Protein Traces
  ☆19Updated 4 months ago
• paulrobustelli / Force-Fields
  Force Fields
  ☆65Updated 8 months ago
• josejimenezluna / delfta
  Δ-QML for medicinal chemistry
  ☆102Updated 4 months ago
• ghorbanimahdi73 / GraphVampNet
  ☆15Updated 3 years ago
• noegroup / flowm
  Flow-matching for coarse graining of miniproteins.
  ☆19Updated 2 years ago
• coleygroup / polymer-chemprop
  Message Passing Neural Networks for Molecule Property Prediction
  ☆47Updated 2 years ago
• schrodinger / public_binding_free_energy_benchmark
  The public versio
  ☆64Updated 2 years ago
• mrjoness / Flow-Back
  Generative backmapping of coarse-grained molecular systems using an equivariant graph neural network and flow-matching
  ☆10Updated last week
• 20171130 / Equivariant-NN-Zoo
  A library for building equivariant neural networks and a zoo of implementations & examples.
  ☆32Updated 3 years ago
• atomistic-machine-learning / cG-SchNet
  cG-SchNet - a conditional generative neural network for 3d molecular structures
  ☆62Updated 2 years ago
• luigibonati / mlcolvar
  A unified framework for machine learning collective variables for enhanced sampling simulations
  ☆121Updated last week