Interface for AutoDock, molecule parameterization

CUDA Core Compute Libraries

Generates images from mmCIF/BCIF files

Interactive Python notebooks for PDBe API training

A fully open source biomolecular structure prediction model based on AlphaFold3

Python package built to ease deep learning on graph, on top of existing DL frameworks.

My learning notes for ML SYS.

GEM: 3D Gaussian Splatting for Efficient and Accurate Cryo-EM Reconstruction

Helpful kernel tutorials and examples for tile-based GPU programming

cuTile is a programming model for writing parallel kernels for NVIDIA GPUs

A Python Module implemented for the Vina suite of molecular docking software.

Vina-CUDA: further accelerating Autodock Vina with in-depth utilization of GPU hardware characteristics

Highly parallel molecular docking pipeline using Vina-GPU (dockerized) + AutoDock Vina CPU

A CUDA implementation of Vina-GPU

Vina-GPU 2.1, an improved docking toolkit for faster speed and higher accuracy on the virtual screening

PyTorch Extension Library of Optimized Scatter Operations

Multi-domain Distribution Learning for De Novo Drug Design

Analyzing Hacker News discussions from a decade ago in hindsight with LLMs

Profiling with NVIDIA Nsight Tools Bootcamp

This material contains content on how to profile and optimize simple Pytorch mnist code using NVIDIA Nsight Systems and Pytorch Profiler

Efficient Distributed GPU Programming for Exascale, an SC/ISC Tutorial

dLLM: Simple Diffusion Language Modeling

A Plugin-Based Multi-Agent System for In-Editor Academic Writing, Review, and Editing

Package management made easy

Protein Ligand INteraction Dataset and Evaluation Resource

Official implementation of "Fast-dLLM: Training-free Acceleration of Diffusion LLM by Enabling KV Cache and Parallel Decoding"

deep learning from scratch. uses numpy/cupy, trains in GPU, follows pytorch API

Provide Python access to the NVML library for GPU diagnostics