Protein-ligand unified metrics benchmark (PLUMB): dataset to benchmark force field and free energy methods

Infrastructure to implement and train NNPs

A stylish terminal UI for Claude Code

Run, manage, and scale AI workloads on any AI infrastructure. Use one system to access & manage all AI compute (Kubernetes, 20+ clouds, or on-prem).

Copper is an operating system for robots - build, run, and replay your entire robot deterministically.

2D and 3D physics engines focused on performance.

Robust Equilibration Detection

Hyprland is an independent, highly customizable, dynamic tiling Wayland compositor that doesn't sacrifice on its looks.

Ian Kenney's neovim configuration

🎨 Light & Dark Vim color schemes inspired by Google's Material Design

A simple, retro theme for Hugo

🔯 Modern, batteries-included Hugo theme for creating beautiful doc, blog and static websites

Simple blogging with static Markdown files

OpenMM-based framework for absolute and relative binding free energy calculations with the Alchemical Transfer Method

Deep learning for molecules and materials book

NeuralPLexer: State-specific protein-ligand complex structure prediction with a multi-scale deep generative model

Molecular bloom filter tool

Molecular filtering for drug discovery.

experimental toybox

Graphs for Everyone

Algorithms for various Network Layouts and Tooling for planning FE Calculations

Learn how to design systems at scale and prepare for system design interviews

Reinforcement learning environments for drug discovery

Differentiable Markov Chain Monte Carlo

A GlobalProtect VPN client for Linux, written in Rust, based on OpenConnect and Tauri, supports SSO with MFA, YubiKey, and client certificate authentication, etc.

A comprehensive toolkit for predicting free energies

Foster the development of impactful AI models in drug discovery.

Literally Interpreting esPalOMA parameters