3 papers
physics.chem-ph2026
Elucidating the Size of Chemical Space with Assembly Theory
Juan Carlos Morales Parra, Keith Y Patarroyo, Abhishek Sharma +2
Chemical space is unimaginably vast with common heuristic estimates suggesting that there are ca. 10^60 'drug-like' molecules possible below a molecular mass of 500 Da. However, th…
cond-mat.mtrl-sci2026
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…
cs.LG2025
Exploring molecular assembly as a biosignature using mass spectrometry and machine learning
Lindsay A. Rutter, Abhishek Sharma, Ian Seet +3
Molecular assembly offers a promising path to detect life beyond Earth, while minimizing assumptions based on terrestrial life. As mass spectrometers will be central to upcoming So…