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Optimization of Radiochemical Reactions using Droplet Arrays

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An Ecosystem for Digital Reticular Chemistry.

Kevin Maik Jablonka¹, Andrew S Rosen^2,3,4, Aditi S Krishnapriyan^5,6,7

¹Laboratory of molecular simulation (LSMO), Institut des Sciences et Ingénierie Chimiques, Ecole Polytechnique Fédérale de Lausanne (EPFL), Rue de l'Industrie 17, CH-1951 Sion, Switzerland.

ACS Central Science

|May 1, 2023

Summary

This study introduces mofdscribe, a software ecosystem designed to make digital chemistry more accessible and efficient for materials design, especially in reticular chemistry. It aims to streamline the research process for both new and experienced scientists.

Area of Science:

Materials Science
Computational Chemistry
Chemical Informatics

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Background:

Exploring the vast materials design space is computationally expensive using traditional methods.
Machine learning (ML) offers potential for accelerating materials design, but progress in digital chemistry is hindered by its complexity and limited accessibility.
Current digital chemistry practices are often perceived as more art than science, posing challenges for inexperienced researchers.