5 papers
From Knowledge to Action: Outcomes of the 2025 Large Language Model (LLM) Hackathon for Applications in Materials Science and Chemistry
Aritra Roy, Kevin Shen, Andrew MacBride +350
Large language models (LLMs) are rapidly changing how researchers in materials science and chemistry discover, organize, and act on scientific knowledge. This paper analyzes a broa…
Chemputer and Chemputation -- A Universal Chemical Compound Synthesis Machine
Leroy Cronin, Sebastian Pagel, Abhishek Sharma
Chemputation reframes synthesis as the programmable execution of reaction code on a universally re-configurable hardware graph. Here we prove that a chemputer equipped with a finit…
Reflections from the 2024 Large Language Model (LLM) Hackathon for Applications in Materials Science and Chemistry
Yoel Zimmermann, Adib Bazgir, Zartashia Afzal +141
Here, we present the outcomes from the second Large Language Model (LLM) Hackathon for Applications in Materials Science and Chemistry, which engaged participants across global hyb…
Validation of the Scientific Literature via Chemputation Augmented by Large Language Models
Sebastian Pagel, Michael Jirasek, Leroy Cronin
Chemputation is the process of programming chemical robots to do experiments using a universal symbolic language, but the literature can be error prone and hard to read due to ambi…
Mapping Evolution of Molecules Across Biochemistry with Assembly Theory
Sebastian Pagel, Abhishek Sharma, Leroy Cronin
Evolution is often understood through genetic mutations driving changes in an organism's fitness, but there is potential to extend this understanding beyond the genetic code. We pr…