214 citations · 214 across the 1 of their papers we have counts for
4 papers
Training a Scientific Reasoning Model for Chemistry
Siddharth M. Narayanan, James D. Braza, Ryan-Rhys Griffiths +6
Reasoning models are large language models that emit a long chain-of-thought before answering, providing both higher accuracy and explicit reasoning for their response. A major que…
A Review of Large Language Models and Autonomous Agents in Chemistry
Mayk Caldas Ramos, Christopher J. Collison, Andrew D. White
Large language models (LLMs) have emerged as powerful tools in chemistry, significantly impacting molecule design, property prediction, and synthesis optimization. This review high…
14 Examples of How LLMs Can Transform Materials Science and Chemistry: A Reflection on a Large Language Model Hackathon
Kevin Maik Jablonka, Qianxiang Ai, Alexander Al-Feghali +50
Large-language models (LLMs) such as GPT-4 caught the interest of many scientists. Recent studies suggested that these models could be useful in chemistry and materials science. To…
Predicting small molecules solubilities on endpoint devices using deep ensemble neural networks
Mayk Caldas Ramos, Andrew D. White
Aqueous solubility is a valuable yet challenging property to predict. Computing solubility using first-principles methods requires accounting for the competing effects of entropy a…