catch22: CAnonical Time-series CHaracteristics

Python package for causal discovery based on LiNGAM.

The Open Free Energy toolkit

The source file for our implementation of the Path collective variable for the PLUMED software

TKAN: Temporal Kolmogorov-Arnold Networks

A detailed protocol for making videos of molecular dynamics trajectories using VMD and Blender.

Kolmogorov Arnold Networks

Module containing scripts to perform multiple comparison simultaneously and getting the exact same value as the average pairwise comparisons of molecules represented by binary fingerprints or real …

Uncover meaningful structures of latent spaces learned by generative models with flows!

Doing simple retrieval from LLM models at various context lengths to measure accuracy

GEOM: Energy-annotated molecular conformations

IMSI hands-on workshop: Latent Space Simulators

List of Molecular and Material design using Generative AI and Deep Learning

Fast PBC wrapping and unwrapping for VMD

Mapping forces for bottom-up molecular coarse-graining

Implementation of DiffDock-PP: Rigid Protein-Protein Docking with Diffusion Models in PyTorch (ICLR 2023 - MLDD Workshop)

Get up and running with Llama 3.3, Mistral, Gemma 2, and other large language models.

LAMMPS fix for calculating many-body forces using image method.

Deep generative modeling of large multi-molecular systems

Diffusion maps using JAX

A Python interface for Set Voronoi Tessellation

Unknown constraints in Bayesian optimization benchmark with Atlas

PyTorch tutorials.

Fetch the metadata of your scientific publications

Practical Cheminformatics Tutorials

A python implementation of the string method with swarms of trajectories using GROMACS

Hundreds of strange attractors