An open-source AI agent that brings the power of Gemini directly into your terminal.

Extensible Surrogate Potential of Ab initio Learned and Optimized by Message-passing Algorithm 🍹https://arxiv.org/abs/2010.01196

A batteries-included toolkit for the GPU-accelerated OpenMM molecular simulation engine.

High level API for using machine learning models in OpenMM simulations

Differentiable, Hardware Accelerated, Molecular Dynamics

Numerical differential equation solvers in JAX. Autodifferentiable and GPU-capable.

Challenge inputs, details, and results for the SAMPL6 series of challenges

Accurate Neural Network Potential on PyTorch

OpenMM plugin to define forces with neural networks

Sequential Monte Carlo in python

This repo is for demonstration purposes only.