Accelerating materials discovery using artificial intelligence, high performance computing and robotics

New tools enable new ways of working,and materials science is no exception.In materials discovery,traditional manual,serial,and human-intensive work is being augmented by automated,parallel,and iterative processes driven by Artificial Intelligence (AI),simulation and experimental automation.In this perspective,we describe how these new capabilities enable the acceleration and enrichment of each stage of the discovery cycle.We show,using the example of the development of a novel chemically amplified photoresist,how these technologies’ impacts are amplified when they are used in concert with each other as powerful,heterogeneous workflows.

Low-loss optical waveguides made with a high-loss material

For guiding light on a chip,it has been pivotal to use materials and process flows that allow low absorption and scattering.Based on subwavelength gratings,here,we show that it is possible to create broadband,multimode waveguides with very low propagation losses despite using a strongly absorbing material.We perform rigorous coupled-wave analysis and finite-difference time-domain simulations of integrated waveguides that consist of pairs of integrated high-index-contrast gratings.To showcase this concept,we demonstrate guiding of visible light in the wavelength range of 550-650 nm with losses down to 6dB/cm using silicon gratings that have a material absorption of 13,000 dB/cm at this wavelength and are fabricated with standard silicon photonics technology.This approach allows us to overcome traditional limits of the various established photonics technology platforms with respect to their suitable spectral range and,furthermore,to mitigate situations where absorbing materials,such as highly doped semiconductors,cannot be avoided because of the need for electrical driving,for example,for amplifiers,lasers and modulators.

Rapid micro-immunohistochemistry

We present a new and versatile implementation of rapid and localized immunohistochemical staining of tissue sections.Immunohistochemistry(IHC)comprises a sequence of specific biochemical reactions and allows the detection of specific proteins in tissue sections.For the rapid implementation of IHC,we fabricated horizontally oriented microfluidic probes(MFPs)with functionally designed apertures to enable square and circular footprints,which we employ to locally expose a tissue to time-optimized sequences of different biochemicals.We show that the two main incubation steps of IHC protocols can be performed on MDAMB468-1510A cell block sections in less than 30 min,compared to incubation times of an hour or more in standard protocols.IHC analysis on the timescale of tens of minutes could potentially be applied during surgery,enabling clinicians to react in more dynamically and efficiently.Furthermore,this rapid IHC implementation along with conservative tissue usage has strong potential for the implementation of multiplexed assays,allowing the exploration of optimal assay conditions with a small amount of tissue to ensure high-quality staining results for the remainder of the sample.