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Day 57: learning about electron integral calculation in comp chem Corin Wagen 's blog is awesome so much to learn

This week in Rowan updates: g-xTB, new credit-management interface (pictured below), organization-specific credits to simplify collaboration, bulk PDB downloads, and a simple way to view underlying JSON data for workflows.

NEW: The OpenAI-backed biotech startup Chai Discovery announced a new suite of AI models today, called Chai-2 The main result: making de novo antibodies with a 19% hit rate on average, which Zavain Dar called "fucking killer" endpoints.news/openai-backed-…

Chai Discovery (Joshua Meier Chai Discovery) just released Chai-2, a model for "zero-shot antibody design in a 24-well plate." The most existing result? Chai-2 successfully generated binders for 50% of the 52 targets they assayed (100x better than SOTA)! Some thoughts below:

🚀Exciting news! We are releasing new UMA-1.1 models (Small and Medium) today and the UMA paper is now on arxiv! UMA represents a step-change in what’s possible with a single machine learning interatomic potential (short overview in the post below). The goal was to make a model

i recently went to a party, and it was very, very cold. so, after an hour of shivering around and holding a drink that i never drank, i decided to leave but on the way out, a woman collided with me, a women dressed head to toe in Rick Owens. i looked closely. her shoes were

When I tell you I inhaled this book, I mean I read it in one sitting, then 7 times over again. I've recommended it 57 times, gifted 12 copies, and lovingly annotated it on 6 flights. Donald Braben's Scientific Freedom is an eulogy to scientific discovery, autopsied while it was

🚨 Excited to share the first major project of my PhD: BAGEL, a modular, model-agnostic, fully customizable Python framework for programmable protein design 🧬🥯 Code (BAGEL) 💻: github.com/softnanolab/ba… Code (boileroom) ⚙️: github.com/softnanolab/bo… Preprint 📜:

small steps towards a much better world

While there's been a lot of interest in using NNPs to study protein–ligand interactions with DFT-level accuracy, Ishaan found that NNPs struggle for these complexes and physics-based xTB methods do much better. "Quantity has a quality of its own," as the saying goes...