214 citations · 229 across the 4 of their papers we have counts for
4 papers
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…
Transfer Learning Facilitates the Prediction of Polymer-Surface Adhesion Strength
Jiale Shi, Fahed Albreiki, Yamil J. Colón +2
Machine learning (ML) accelerates the exploration of material properties and their links to the structure of the underlying molecules. In previous work [J. Shi, M. J. Quevillon, P.…
Free Energy Landscape and Isomerization Rates of Au Clusters at Finite Temperature
Jiale Shi, Shanghui Huang, François Gygi +1
In metallic nanoparticles, the cluster geometric structures control the particle's electronic band structure, polarizability, and catalytic properties. Analyzing the structural pro…
Predicting Adhesive Free Energies of Polymer--Surface Interactions with Machine Learning
Jiale Shi, Michael J. Quevillon, Pedro H. Amorim Valença +1
Polymer-surface interactions are crucial to many biological processes and industrial applications. Here we propose a machine-learning method to connect a model polymer's sequence w…