Benchmarks for generative chemistry

A Monte Carlo transport mini-app for studying new parallel algorithms

OpenMS is a collection of multiscale solvers for coupled Maxwell-Schrödinger equations in Open quantum environments.

Tutorial Docking menggunakan Dock6

Interface for AutoDock, molecule parameterization

A command-line interface and Python library for generating AlphaFold3 input files.

Colab Notebooks covering deep learning tools for biomolecular structure prediction and design

SYCL Academy, a set of learning materials for SYCL heterogeneous programming

High accuracy RAG for answering questions from scientific documents with citations

Highly cited and useful papers related to machine learning, deep learning, AI, game theory, reinforcement learning

Implement a ChatGPT-like LLM in PyTorch from scratch, step by step

An Online Deep Learning Interface for HPC programs on NVIDIA GPUs

Diffusion models of protein structure; trigonometry and attention are all you need!

React component to create graphic user interface with: - draggable nodes with ports and edges on a directed graph editor. - extensibility to customize the widgets or behaviors. - accessbility and t…

Qt Node Editor. Dataflow programming framework