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cibuildwheel

🎡 Build Python wheels for all the platforms with minimal configuration.

cider

PyTorch implementation of CIDER (How to exploit hyperspherical embeddings for out-of-distribution detection), ICLR 2023

concept

COsmological N-body CodE in PyThon

cs762_project-1

deeptime

Python library for analysis of time series data including dimensionality reduction, clustering, and Markov model estimation

diffdock

Implementation of DiffDock: Diffusion Steps, Twists, and Turns for Molecular Docking

diffusers

🤗 Diffusers: State-of-the-art diffusion models for image and audio generation in PyTorch

e3nn

A modular framework for neural networks with Euclidean symmetry

e3nn_tutorial

repository and website for tutorials on 3d Euclidean equivariant neural networks

energy_ood

freefem-intro

Codes and materials for the "Introduction to finite element using FreeFEM" series.

graphvampnet

graphvampnets-1

GraphVAMPnets combines graph neural networks with variational approach for Markovian process (VAMP) theory to identify the slow collective variables of the self-assembly processes.

guided-diffusion

gym

A toolkit for developing and comparing reinforcement learning algorithms.

ivampnets

lstm-predict-md

Learning Molecular Dynamics with Simple Language Model built upon Long Short-Term Memory Neural Network

mace

MACE - Fast and accurate machine learning interatomic potentials with higher order equivariant message passing.

mdtraj

An open library for the analysis of molecular dynamics trajectories

msmbuilder-feedstock

A conda-smithy repository for msmbuilder.

msmbuilder-test

:building_construction: Statistical models for biomolecular dynamics :building_construction:

msmbuilder2022

msmbuilder2022-test

Statistical models for biomolecular dynamics

pandas

Flexible and powerful data analysis / manipulation library for Python, providing labeled data structures similar to R data.frame objects, statistical functions, and much more

papers_for_protein_design_using_dl

List of papers about Proteins Design using Deep Learning

pyhmc

Hamiltonain Monte Carlo in Python

scikit_tt

Tensor Train Toolbox

stable-diffusion

A latent text-to-image diffusion model

staged-recipes

A place to submit conda recipes before they become fully fledged conda-forge feedstocks

testmsm

testmsm is copied from msmbuilder-3.8.0. And make changes on it.