Publications by Berend Smit | EPFL Graph Search

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

Berend Smit, Xiaoqi Zhang, Sauradeep Majumdar, 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, Xiaoqi Zhang, Kevin Maik Jablonka

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 multi-modal pre-training transformer for universal transfer learning in metal-organic frameworks

Berend Smit, Hyunsoo Park

Metal-organic frameworks (MOFs) are a class of crystalline porous materials that exhibit a vast chemical space owing to their tunable molecular building blocks with diverse topologies. An unlimited number of MOFs can, in principle, be synthesized. Machine ...

NATURE PORTFOLIO2023

In Search of Covalent Organic Framework Photocatalysts: A DFT-Based Screening Approach

Berend Smit, Beatriz Bueno Mouriño, Kevin Maik Jablonka, Andres Adolfo Ortega Guerrero

Covalent organic frameworks (COFs) stand out as prospective organic-based photocatalysts given their intriguing optoelectronic properties, such as visible light absorption and high charge-carrier mobility. The "Clean, Uniform, Refined with Automatic Tracki ...

WILEY-V C H VERLAG GMBH2023

Tandem Hydroformylation-Aldol Condensation Reaction Enabled by Zn-MOF-74

Berend Smit, Daniele Ongari

The tandem hydroformylation-aldol condensation (tandem HF-AC) reaction offers an efficient synthetic route to the synthesis of industrially relevant products. The addition of Zn-MOF-74 to the cobalt-catalyzed hydroformylation of 1-hexene enables tandem HF- ...

WILEY-V C H VERLAG GMBH2023

A Robust Framework for Generating Adsorption Isotherms to Screen Materials for Carbon Capture

Berend Smit, Susana Garcia Lopez, Elias Moubarak, Seyedmohamad Moosavi

To rank the performanceof materials for a given carbon captureprocess, we rely on pure component isotherms from which we predictthe mixture isotherms. For screening a large number of materials,we also increasingly rely on isotherms predicted from molecular ...

AMER CHEMICAL SOC2023

Reticular chemistry for the rational design of mechanically robust mesoporous merged-net metal-organic frameworks

Berend Smit, Seyedmohamad Moosavi

Access to metal-organic frameworks (MOFs) with enhanced me-chanical stability is key to their successful deployment in practical applications. However, the high porosity of the material often af-fects mechanical stability. In this article, to achieve highl ...

CELL PRESS2023