From the 1 of 4 linked papers with an AI index.
1 citations · 1 across the 2 of their papers we have counts for
4 papers
NISPO: Open-source IUPAC name generation tool
Nicholas T. Runcie, Fergus Imrie, Charlotte M. Deane
The paper presents NISPO, an open-source Python package built on RDKit that automatically generates IUPAC names for chemical structures, trained via a self-improving loop with a la…
Molecular Representations for Large Language Models
Nicholas T. Runcie, Fergus Imrie, Charlotte M. Deane
Large Language Models (LLMs) are increasingly being used to support scientific discovery. In chemistry, tasks such as reaction prediction and structure elucidation require reasonin…
Stochastic Encodings for Active Feature Acquisition
Alexander Norcliffe, Changhee Lee, Fergus Imrie +2
Active Feature Acquisition is an instance-wise, sequential decision making problem. The aim is to dynamically select which feature to measure based on current observations, indepen…
Assessing the Chemical Intelligence of Large Language Models
Nicholas T. Runcie, Charlotte M. Deane, Fergus Imrie
Large Language Models are versatile, general-purpose tools with a wide range of applications. Recently, the advent of "reasoning models" has led to substantial improvements in thei…