Alternatives and similar repositories for schnetpack-gschnet

Users that are interested in schnetpack-gschnet are comparing it to the libraries listed below

• general-molecular-simulations / so3lr
  SO3krates and Universal Pairwise Force Field for Molecular Simulation
  ☆108Updated 2 weeks ago
• owencqueen / PolymerGNN
  Polymer property prediction with GNNs and deep set learning.
  ☆22Updated 2 years ago
• aspuru-guzik-group / Tartarus
  A Benchmarking Platform for Realistic And Practical Inverse Molecular Design
  ☆77Updated 2 months ago
• atomistic-machine-learning / cG-SchNet
  cG-SchNet - a conditional generative neural network for 3d molecular structures
  ☆61Updated 2 years ago
• isayevlab / aimnetcentral
  ☆35Updated this week
• chenruduan / OAReactDiff
  An object-aware diffusion model for generating chemical reactions
  ☆132Updated last year
• 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
• mjwen / bondnet
  A graph neural network for the prediction of bond dissociation energies for molecules of any charge.
  ☆63Updated 2 years ago
• josejimenezluna / delfta
  Δ-QML for medicinal chemistry
  ☆102Updated 3 months ago
• kyonofx / MDsim
  [TMLR 2023] Training and simulating MD with ML force fields
  ☆112Updated 9 months ago
• luigibonati / data-driven-CVs
  Supporting material for the paper "Data driven collective variables for enhanced sampling"
  ☆19Updated last year
• isayevlab / AIMNet2
  ☆145Updated 10 months ago
• ACEsuit / mace-off
  MACE-OFF23 models
  ☆42Updated 6 months ago
• cuitaoyong / GPIP
  ☆18Updated 11 months ago
• Exscientia / physicsml
  A package for all physics based/related models
  ☆53Updated 10 months ago
• arthurkosmala / EwaldMP
  Reference implementation of "Ewald-based Long-Range Message Passing for Molecular Graphs" (ICML 2023)
  ☆50Updated 2 years ago
• isayevlab / aimnetnse
  AIMNet-NSE model
  ☆45Updated last year
• dptech-corp / Uni-pKa
  The official repository of Uni-pKa
  ☆65Updated 4 months ago
• luigibonati / deep-learning-slow-modes
  Supporting data for the manuscript "Deep learning the slow modes for rare events sampling"
  ☆20Updated last year
• seonghann / tsdiff
  Diffusion model for transition state prediction
  ☆37Updated last year
• coleygroup / polymer-chemprop
  Message Passing Neural Networks for Molecule Property Prediction
  ☆44Updated 2 years ago
• JoshRackers / equivariant_electron_density
  Generate and predict molecular electron densities with Euclidean Neural Networks
  ☆48Updated last year
• IBM / trajcast
  TrajCast: Force-Free MD Through Autoregressive Equivariant Networks
  ☆54Updated 2 months ago
• luigibonati / mlcolvar
  A unified framework for machine learning collective variables for enhanced sampling simulations
  ☆116Updated last week
• rinikerlab / GNNImplicitSolvent
  Implicit Solvent Approach Based on Generalised Born and Transferable Graph Neural Networks for Molecular Dynamics Simulations
  ☆44Updated 3 months ago
• TheJacksonLab / OpenMacromolecularGenome
  ☆20Updated 5 months ago
• NTU-MedAI / MolFrag
  Obtain and organize all feasible fragmentation of molecular methods
  ☆32Updated 2 years ago
• NREL / alfabet
  Machine learning predictions of bond dissociation energy
  ☆63Updated 10 months ago
• aiqm / aimnet
  Atoms In Molecules Neural Network Potential
  ☆106Updated 5 years ago
• torchmd / torchmd-cg
  Example to fit parameters and run CG simulations using TorchMD and Schnet
  ☆46Updated 3 years ago