Science · 2024 · 137 citations · 78 references
Natural SciencesMaterials EngineeringMaterials ScienceComputational Materials ScienceMaterials ChemistryOrganic ChemistryChemical Space ExplorationHigh-throughput SynthesisMaterials InformaticsOrganic SynthesisAutomated Materials SynthesisComputational Synthesis PlanningComputer-assisted Synthesis PlanningLaser Gain MaterialsOptical Gain MaterialsOrganic LasersRobotic Synthesis PlatformsSolid-state Lasers
Contemporary materials discovery requires intricate sequences of synthesis, formulation, and characterization that often span multiple locations with specialized expertise or instrumentation. To accelerate these workflows, we present a cloud-based strategy that enabled delocalized and asynchronous design-make-test-analyze cycles. We showcased this approach through the exploration of molecular gain materials for organic solid-state lasers as a frontier application in molecular optoelectronics. Distributed robotic synthesis and in-line property characterization, orchestrated by a cloud-based artificial intelligence experiment planner, resulted in the discovery of 21 new state-of-the-art materials. Gram-scale synthesis ultimately allowed for the verification of best-in-class stimulated emission in a thin-film device. Demonstrating the asynchronous integration of five laboratories across the globe, this workflow provides a blueprint for delocalizing-and democratizing-scientific discovery.
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Scikit-learn: Machine Learning in Python
Fabián Pedregosa, Gaël Varoquaux, Alexandre Gramfort et al. · arXiv (Cornell University) · 2012 · 63.7K citations · Full text
Multiwfn: A multifunctional wavefunction analyzer
Tian Lu, Feiwu Chen · Journal of Computational Chemistry · 2011 · 43K citations