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alphafold-1

Open source code for AlphaFold.

alphafold3-pytorch

Implementation of Alphafold 3 in Pytorch

alphalink

AlphaLink: Integrating crosslinking-MS data into OpenFold

autorotlib

awesome-diffusion-models

A collection of resources and papers on Diffusion Models

awesome-kan

A comprehensive collection of KAN(Kolmogorov-Arnold Network)-related resources, including libraries, projects, tutorials, papers, and more, for researchers and developers in the Kolmogorov-Arnold Network field.

benchmark_esm_fold

Benchmarking ESM-Fold

collidoscope

Collidoscope trajectory method collisional cross section modeling program

cuda-by-example

Code for NVIDIA's CUDA By Example Book.

cuda_programming

Code from the "CUDA Crash Course" YouTube series by CoffeeBeforeArch

darts

Differentiable architecture search for convolutional and recurrent networks

ddpm-proteins

A denoising diffusion probabilistic model (DDPM) tailored for conditional generation of protein distograms

deeprank-gnn-esm

Graph Network for protein-protein interface including language model features

diffusion

Everything related to diffusion models!

dl_crash_course

generative-ai-for-beginners

12 Lessons, Get Started Building with Generative AI 🔗 https://microsoft.github.io/generative-ai-for-beginners/

hecbench

holography-simulation

Part of "Digital Holograms classifications using Deep Neural Network" thesis

imms

Data for paper: Protein shape sampled by ion mobility mass spectrometry consistently improves protein structure prediction

jade2

General repository for python modules and scripts to aid in the design, analysis, and modeling of biomolecules. Forking to understand the code and contribute where possible.

llms-from-scratch

Implementing a ChatGPT-like LLM from scratch, step by step

mdanalysis_scripts

assorted scripts for analysing molecular dynamics simulations.

mochi

Neural networks to quantify energies, energetic couplings, epistasis and allostery from deep mutational scanning data

molecule-rnn

A recurrent neural network (RNN) that generates drug-like molecules for drug discovery.

neural-3d-holography

Code and data for Neural 3D Holography | SIGGRAPH Asia 2021

oakridge-cuda-training-series

Training materials associated with NVIDIA's CUDA Training Series (www.olcf.ornl.gov/cuda-training-series/)

openmm-tutorial-msbs

OpenMM tutorial for the MSBS course

openmm_workflow

assorted scripts for openmm

opus_fold3

packman

PACKMAN: PACKing and Motion ANalysis