Repositories list

• cookbook

  Public
  Jupyter Notebook

  •2•6•0•0•Updated Feb 8, 2025Feb 8, 2025

• geom2vec

  Public
  Geometry-to-Vector (Geom2Vec, JCP/ICLR 2025)

  Python

  •

  MIT License

  •0•2•0•0•Updated Feb 5, 2025Feb 5, 2025

• insulin-dimer

  Public
  Jupyter Notebook

  •

  MIT License

  •0•0•0•0•Updated Dec 11, 2024Dec 11, 2024

• KaiB-fold-switching

  Public
  Jupyter Notebook

  •

  MIT License

  •0•0•0•0•Updated Nov 14, 2024Nov 14, 2024

• constrained-Langevin

  Public
  Constrained Langevin and Hamiltonian Monte Carlo samplers

  Python

  •

  MIT License

  •0•0•0•0•Updated Sep 26, 2024Sep 26, 2024

• SubFormer

  Public
  Implementation of Subgraph Transformer (SubFormer) based on torch-geometric package.

  transformermolecular-modelinggnn

  Python

  •

  MIT License

  •0•0•0•0•Updated Apr 7, 2024Apr 7, 2024

• dgamem

  Public
  DGA with memory

  Python

  •

  MIT License

  •0•3•0•0•Updated Feb 11, 2024Feb 11, 2024

• ci-vsd

  Public
  Dynamics of activation in Ci-VSD

  Jupyter Notebook

  •

  MIT License

  •0•0•0•0•Updated Dec 14, 2023Dec 14, 2023

• inexact-subspace-iteration

  Public
  Python

  •

  MIT License

  •0•1•0•0•Updated Jun 18, 2023Jun 18, 2023

• stave

  Public
  Lattice Boltzmann Simulations of Tensorial Active ViscoElasticity

  Julia

  •

  MIT License

  •0•0•0•0•Updated Jan 23, 2023Jan 23, 2023

• atpt

  Public
  Implementation of augmented transition path theory.

  Python

  •

  MIT License

  •1•0•0•0•Updated Jul 28, 2022Jul 28, 2022

• insulin-hexamer

  Public
  Jupyter Notebook

  •

  MIT License

  •0•0•0•0•Updated Sep 21, 2021Sep 21, 2021

• AFINES

  Public
  Mathematica

  •

  GNU General Public License v3.0

  •8•0•0•0•Updated Sep 20, 2021Sep 20, 2021