Matrix-free linear algebra in JAX.

Chemcrow

Code for the paper "Randomly pivoted Cholesky: Practical approximation of a kernel matrix with few entry evaluations"

fabric is an open-source framework for augmenting humans using AI. It provides a modular framework for solving specific problems using a crowdsourced set of AI prompts that can be used anywhere.

PraisonAI is a production-ready Multi AI Agents framework, designed to create AI Agents to automate and solve problems ranging from simple tasks to complex challenges. It provides a low-code soluti…

Deep Learning model for protein and ligand complex structure prediction from sequences and SMILES

Stable version of MCCE.

The official repository of Uni-pKa

Development repository for the Triton language and compiler

ESM2 protein language models in JAX/Flax

Lightweight induced fit docking

Summary secondary data and scripts for working with SARS-Cov2 gigadocking dataset: https://dx.doi.org/10.13139/OLCF/1783186

Gaussian processes framework in python

A modular framework for neural networks with Euclidean symmetry

Molecular Sets (MOSES): A Benchmarking Platform for Molecular Generation Models

Fusion models for Atomic and molecular STructures (FAST)

Examples of Running AlphaFold on Summit, utilizing the pre-built Singularity container.

Unofficially Implements https://arxiv.org/abs/2112.05682 to get Linear Memory Cost on Attention for PyTorch

Model explainability that works seamlessly with 🤗 transformers. Explain your transformers model in just 2 lines of code.

A PyTorch Lightning project template adapted for high-performance computing clusters such as Summit and Fugaku

A multi-tenant server for securely deploying and managing Dask clusters.

A GPU runtime compatibility layer for CUDA and HIP

Molecular dynamics and Monte Carlo soft matter simulation on GPUs.

Powerful, efficient particle trajectory analysis in scientific Python.