The agent harness performance optimization system. Skills, instincts, memory, security, and research-first development for Claude Code, Codex, Opencode, Cursor and beyond.

Message Passing Neural Networks for Molecule Property Prediction

Code used to mine surfaces.

Pipeline converting PDB files to docking-ready PDBQT format

Official repository for the Boltz biomolecular interaction models

Atomic environment vector module

Versatile computational pipeline for processing protein structure data for deep learning applications.

Enhanced sampling methods for molecular dynamics simulations

Python tool for generate fingerprints of a molecule

The simplest, fastest repository for training/finetuning medium-sized GPTs.

Machine Learning Engineering Open Book

A mindmap summarising Deep Learning concepts.

Interactive molecule viewer for 2D structures

A curated list of Python packages related to chemistry

A curated list of Cheminformatics libraries and software.

Compilation of high-profile real-world examples of failed machine learning projects