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
  ☆76Updated last year
• general-molecular-simulations / so3lr
  SO3krates and Universal Pairwise Force Field for Molecular Simulation
  ☆71Updated 2 months ago
• luigibonati / deep-learning-slow-modes
  Supporting data for the manuscript "Deep learning the slow modes for rare events sampling"
  ☆19Updated 7 months ago
• Ferg-Lab / DiAMoNDBack
  DiAMoNDBack: Diffusion-denoising Autoregressive Model for Non-Deterministic Backmapping of Cα Protein Traces
  ☆19Updated 10 months ago
• noegroup / flowm
  Flow-matching for coarse graining of miniproteins.
  ☆16Updated 2 years ago
• aspuru-guzik-group / Tartarus
  A Benchmarking Platform for Realistic And Practical Inverse Molecular Design
  ☆72Updated 8 months ago
• seonghann / tsdiff
  Diffusion model for transition state prediction
  ☆30Updated last year
• atomistic-machine-learning / schnetpack-gschnet
  G-SchNet extension for SchNetPack
  ☆52Updated 2 months ago
• tiwarylab / alphafold2rave
  ☆63Updated 6 months ago
• aspuru-guzik-group / group-selfies
  ☆56Updated last year
• learningmatter-mit / GenZProt
  ☆26Updated 10 months ago
• Exscientia / physicsml
  A package for all physics based/related models
  ☆43Updated 4 months ago
• kyonofx / MDsim
  [TMLR 2023] Training and simulating MD with ML force fields
  ☆106Updated 2 months ago
• wwang2 / CoarseGrainingVAE
  Geometric super-resolution for molecular geometries
  ☆39Updated 2 years ago
• tiwarylab / RAVE
  Reweighted Autoencoded Variational Bayes for Enhanced Sampling (RAVE)
  ☆42Updated 4 years ago
• coleygroup / polymer-chemprop
  Message Passing Neural Networks for Molecule Property Prediction
  ☆39Updated 2 years ago
• torchmd / torchmd-cg
  Example to fit parameters and run CG simulations using TorchMD and Schnet
  ☆42Updated 2 years ago
• AustinT / mol_ga
  Simple, lightweight package for genetic algorithms on molecules
  ☆50Updated 2 months ago
• jintuzhang / gnncv
  Descriptors-free Collective Variables From Geometric Graph Neural Networks.
  ☆10Updated 3 weeks ago
• DingGroup / BayesMBAR
  Bayesian Multistate Bennett Acceptance Ratio Method
  ☆13Updated 2 weeks ago
• dptech-corp / Uni-pKa
  The official repository of Uni-pKa
  ☆42Updated last month
• chenruduan / OAReactDiff
  An object-aware diffusion model for generating chemical reactions
  ☆115Updated 7 months ago
• mirunacrt / synflownet
  A GFlowNet with a chemical synthesis action space.
  ☆40Updated last month
• jhenin / Methods-for-enhanced-sampling-and-free-energy-calculations
  Enhanced sampling methods for molecular dynamics simulations
  ☆36Updated 2 years ago
• noegroup / reform
  A simple implementation of replica exchange MD simulations for OpenMM.
  ☆23Updated 3 years ago
• arthurkosmala / EwaldMP
  Reference implementation of "Ewald-based Long-Range Message Passing for Molecular Graphs" (ICML 2023)
  ☆43Updated last year
• JoshRackers / equivariant_electron_density
  Generate and predict molecular electron densities with Euclidean Neural Networks
  ☆44Updated last year
• tiwarylab / DDPM_REMD
  Denoising diffusion probabilistic models for replica exchange
  ☆23Updated 2 years ago
• maccallumlab / martini_openmm
  ☆51Updated last year
• hesther / reactiondatabase
  A database of reaction properties containing the atom-mapped reaction SMILES and the target properties.
  ☆32Updated 9 months ago