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Xiaoqi Zhang

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Related units (1)

Laboratory of Molecular Simulation

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Related publications (5)

Please note that this is not a complete list of this person’s publications. It includes only semantically relevant works. For a full list, please refer to Infoscience.

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

Berend Smit, Sauradeep Majumdar, Xiaoqi Zhang, Hyunsoo Park

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

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

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

Philippe Schwaller, Berend Smit, Kevin Maik Jablonka, Sauradeep Majumdar, 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