🔬 Automating Science: World Models, Scientific Taste, Agent Loops — Andrew White

About this episode

Editor’s note: Welcome to our new AI for Science pod, with your new hosts RJ and Brandon! See the writeup on Latent.Space (https://Latent.Space) for more details on why we’re launching 2 new pods this year. RJ Honicky is a co-founder and CTO at MiraOmics (https://miraomics.bio/), building AI models and services for single cell, spatial transcriptomics and pathology slide analysis. Brandon Anderson builds AI systems for RNA drug discovery at Atomic AI (https://atomic.ai). Anything said on this podcast is his personal take — not Atomic’s.—From building molecular dynamics simulations at the University of Washington to red-teaming GPT-4 for chemistry applications and co-founding Future House (a focused research organization) and Edison Scientific (a venture-backed startup automating science at scale)—Andrew White has spent the last five years living through the full arc of AI’s transformation of scientific discovery, from ChemCrow (the first Chemistry LLM agent) triggering White House briefings and three-letter agency meetings, to shipping Kosmos, an end-to-end autonomous research system that generates hypotheses, runs experiments, analyzes data, and updates its world model to accelerate the scientific method itself.

* The ChemCrow story: GPT-4 + React + cloud lab automation, released March 2023, set off a storm of anxiety about AI-accelerated bioweapons/chemical weapons, led to a White House briefing (Jake Sullivan presented the paper to the president in a 30-minute block), and meetings with three-letter agencies asking “how does this change breakout time for nuclear weapons research?”

* Why scientific taste is the frontier: RLHF on hypotheses didn’t work (humans pay attention to tone, actionability, and specific facts, not “if this hypothesis is true/false, how does it change the world?”), so they shifted to end-to-end feedback loops where humans click/download discoveries and that signal rolls up to hypothesis quality

* Cosmos: the full scientific agent with a world model (distilled memory system, like a Git repo for scientific knowledge) that iterates on hypotheses via literature search, data analysis, and experiment design—built by Ludo after weeks of failed attempts, the breakthrough was putting data analysis in the loop (literature alone didn’t work)

* Why molecular dynamics and DFT are