Publications de Xiaoqi Zhang | EPFL Graph Search

Publications associées (5)

Deep learning-based recommendation system for metal-organic frameworks (MOFs)

Berend Smit, Kevin Maik Jablonka, Xiaoqi Zhang

This work presents a recommendation system for metal-organic frameworks (MOFs) inspired by online content platforms. By leveraging the unsupervised Doc2Vec model trained on document-structured intrinsic MOF characteristics, the model embeds MOFs into a hig ...

Royal Soc Chemistry2024

A hybrid absorption-adsorption method to efficiently capture carbon

Berend Smit, Jin Wang, Xiaoqi Zhang

Removal of carbon dioxide is an essential step in many energy-related processes. Here we report a novel slurry concept that combines specific advantages of metal-organic frameworks, ion liquids, amines and membranes by suspending zeolitic imidazolate frame ...

Nature Publishing Group2014

Maximizing friction by liquid flow clogging in confinement

Ignacio Pagonabarraga Mora, Xiaoqi Zhang

In the nanoscale regime, flow behaviors for liquids show qualitative deviations from bulk expectations. In this work, we reveal by molecular dynamics simulations that plug flow down to nanoscale induces molecular friction that leads to a new flow structure ...

SPRINGER2022

14 examples of how LLMs can transform materials science and chemistry: a reflection on a large language model hackathon

Berend Smit, Philippe Schwaller, Kevin Maik Jablonka, Sauradeep Majumdar, Joren Jozef M. Van Herck, Xiaoqi Zhang, Andres Camilo Marulanda Bran

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 explore these possibilities, we organized a hackathon. This article chronic ...

Royal Soc Chemistry2023

Inverse design of metal-organic frameworks for direct air capture of CO2via deep reinforcement learning

Berend Smit, Sauradeep Majumdar, Xiaoqi Zhang

The combination of several interesting characteristics makes metal-organic frameworks (MOFs) a highly sought-after class of nanomaterials for a broad range of applications like gas storage and separation, catalysis, drug delivery, and so on. However, the e ...

Royal Soc Chemistry2024