Computational Crystallography Toolbox

This repository houses all the scripts and notebooks utilized for generating, analyzing, and validating the mdCATH dataset. Some user examples are also available.

Making Protein folding accessible to all!

An ML research codebase built with friends :)

Deep learning quantum Monte Carlo for electrons in real space

Adding hydrogens to molecular models

AlphaLink: Integrating crosslinking MS data into OpenFold

AlphaFold 3 inference pipeline.

A plugin to use Nvidia GPU in PySCF package

A trainable PyTorch reproduction of AlphaFold 3.

MONAI Versatile Imaging Segmentation and Annotation

Codebase for "A Foundation Model for Cell Segmentation"

AI-powered ab initio biomolecular dynamics simulation

An open-source platform for developing protein models beyond AlphaFold.

Single-cell transcriptome atlas of rice seedlings

The graph-convolutional neural network for pka prediction

Higher order equivariant graph neural networks for 3D point clouds

OpenMM plugin to interface with XTB

Scalable Protein Language Model Finetuning with Distributed Learning and Advanced Training Techniques such as LoRA.

Combine molgri and openMM, calculate energies, compare with manually calculated forces

package to generate relative rotational positions and orientations of two molecular structures

This repository contains the python package for Helical

Building blocks for productive research

Fast and reliable distributed systems in Python

A library for differentiable nonlinear optimization

Extension of the Monge Gap to learn conditional optimal transport maps

TorchDR - PyTorch Dimensionality Reduction