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Traditional trial‐and‐error experiments and theoretical simulations have difficulty optimizing catalytic processes and developing new, better‐performing catalysts. Machine learning (ML) provides a promising approach for accelerating catalysis research due to its powerful learning and predictive abilities. The selection of appropriate input features (descriptors) plays a decisive role in improving the predictive accuracy of ML models and uncovering the key factors that influence catalytic activity and selectivity. This review introduces tactics for the utilization and extraction of catalytic descriptors in ML‐assisted experimental and theoretical research. In addition to the effectiveness and advantages of various descriptors, their limitations are also discussed. Highlighted are both 1) newly developed spectral descriptors for catalytic performance prediction and 2) a novel research paradigm combining computational and experimental ML models through suitable intermediate descriptors. Current challenges and future perspectives on the application of descriptors and ML techniques to catalysis are also presented. This review briefly summarizes the tactics for the utilization and extraction of descriptors in machine Learning (ML)‐assisted experimental and theoretical catalysis research. The effectiveness and advantages as well as limitations of various descriptors are discussed. The newly developed spectral descriptors for catalytic performance prediction and a novel research paradigm combining computational and experimental ML models through suitable intermediate descriptors are highlighted.

To cater for the diverse experiment requirements at the High Energy Photon Source (HEPS) with often limited human resources, Bluesky was chosen as the basis for our software framework, Mamba. In our attempt to address Bluesky's lack of integrated graphical user interfaces (GUIs), command injection with feedback was chosen as the main way for the GUIs to cooperate with the command line interface; a remote‐procedure‐call service is also provided, which covers functionalities unsuitable for command injection, as well as pushing of status updates. In order to fully support high‐frequency applications like fly scans, Bluesky's support for asynchronous control is being improved; furthermore, to support high‐throughput experiments, Mamba Data Worker is being developed to cover the complexity in asynchronous online data processing for these experiments. To systematically simplify the specification of metadata, scan parameters and data‐processing graphs for each type of experiment, an experiment parameter generator will be developed; experiment‐specific modules to automate preparation steps will also be made. The integration of off‐the‐shelf code in Mamba for domain‐specific needs is under investigation, and Mamba GUI Studio is being developed to simplify the implementation and integration of GUIs. Mamba is a Bluesky‐based experiment‐control framework being developed for the High Energy Photon Source (HEPS); its frontend and backend collaborate through a remote‐procedure‐call service and, most importantly, command injection. Improvement of Bluesky's support for high‐frequency and high‐throughput applications is in progress, with Mamba Data Worker as a key component. Other plans, including an experiment parameter generator and Mamba GUI Studio, have also been discussed.

The outcome of high-throughput biological experiments is affected by many operational factors in the experimental and data-analytical procedures. Understanding how these factors affect the reproducibility of the outcome is critical for establishing workflows that produce replicable discoveries. In this article, we propose a regression framework, based on a novel cumulative link model, to assess the covariate effects of operational factors on the reproducibility of findings from high-throughput experiments. In contrast to existing graphical approaches, our method allows one to succinctly characterize the simultaneous and independent effects of covariates on reproducibility and to compare reproducibility while controlling for potential confounding variables. We also establish a connection between our model and certain Archimedean copula models. This connection not only offers our regression framework an interpretation in copula models, but also provides guidance on choosing the functional forms of the regression. Furthermore, it also opens a new way to interpret and utilize these copulas in the context of reproducibility. Using simulations, we show that our method produces calibrated type I error and is more powerful in detecting difference in reproducibility than existing measures of agreement. We illustrate the usefulness of our method using a ChIP-seq study and a microarray study.

Cells exposed to stimuli exhibit a wide range of responses ensuring phenotypic variability across the population. Such single cell behavior is often examined by flow cytometry; however, gating procedures typically employed to select a small subpopulation of cells with similar morphological characteristics make it difficult, even impossible, to quantitatively compare cells across a large variety of experimental conditions because these conditions can lead to profound morphological variations. To overcome these limitations, we developed a regression approach to correct for variability in fluorescence intensity due to differences in cell size and granularity without discarding any of the cells, which gating ipso facto does. This approach enables quantitative studies of cellular heterogeneity and transcriptional noise in high‐throughput experiments involving thousands of samples. We used this approach to analyze a library of yeast knockout strains and reveal genes required for the population to establish a bimodal response to oleic acid induction. We identify a group of epigenetic regulators and nucleoporins that, by maintaining an ‘unresponsive population,’ may provide the population with the advantage of diversified bet hedging. Large variations in cell size and shape can undermine traditional gating methods for analyzing flow cytometry data. Correcting for these effects enables analysis of high‐throughput data sets, including >5000 yeast samples with diverse cell morphologies. Synopsis Large variations in cell size and shape can undermine traditional gating methods for analyzing flow cytometry data. Correcting for these effects enables analysis of high‐throughput data sets, including >5000 yeast samples with diverse cell morphologies. Flow cytometry is a widely used technique that enables the measurement of different optical properties of individual cells within large populations of cells in a fast and automated manner. For example, by targeting cell‐specific markers with fluorescent probes, flow cytometry is used to identify (and isolate) cell types within complex mixtures of cells. In addition, fluorescence reporters can be used in conjunction with flow cytometry to measure protein, RNA or DNA concentration within single cells of a population. One of the biggest advantages of this technique is that it provides information of how each cell behaves instead of just measuring the population average. This can be essential when analyzing complex samples that consist of diverse cell types or when measuring cellular responses to stimuli. For example, there is an important difference between a 50% expression increase of all cells in a population after stimulation and a 100% increase in only half of the cells, while the other half remains unresponsive. Another important advantage of flow cytometry is automation, which enables high‐throughput studies with thousands of samples and conditions. However, current methods are confounded by populations of cells that are non‐uniform in terms of size and granularity. Such variability affects the emitted fluorescence of the cell and adds undesired variability when estimating population fluorescence. This effect also frustrates a sensible comparison between conditions, where not only fluorescence but also cell size and granularity may be affected. Traditionally, this problem has been addressed by using ‘gates’ that restrict the analysis to cells with similar morphological properties (i.e. cell size and cell granularity). Because cells inside the gate are morphologically similar to one another, they will show a smaller variability in their response within the population. Moreover, applying the same gate in all samples assures that observed differences between these samples are not due to differential cell morphologies. Gating, however, comes with costs. First, since only a subgroup of cells is selected, the final number of cells analyzed can be significantly reduced. This means that in order to have sufficient statistical power, more cells have to be acquired, which, if even possible in the first place, increases the time and cost of the experiment. Second, finding a good gate for all samples and conditions can be challenging if not impossible, especially in cases where cellular morphology changes dramatically between conditions. Finally, gating is a very user‐dependent process, where both the size and shape of the gate are determined by the researcher and will affect the outcome, introducing subjectivity in the analysis that complicates reproducibility. In this paper, we present an alternative method to gating that addresses the issues stated above. The method is based on a regression model containing linear and non‐linear terms that estimates and corrects for the effect of cell size and granularity on the observed fluorescence of each cell in a sample. The corrected fluorescence thus becomes ‘free’ of the morphological effects. Because the model uses all cells in the sample, it assures that the corrected fluorescence is an accurate representation of the sample. In addition, the regression model can predict the expected fluorescence of a sample in areas where there are no cells. This makes it possible to compare between samples that have little overlap with good confidence. Furthermore, because the regression model is automated, it is fully reproducible between labs and conditions. Finally, it allows for a rapid analysis of big data sets containing thousands of samples. To probe the validity of the model, we performed several experiments. We show how the regression model is able to remove the morphological‐associated variability as well as an extremely small and restrictive gate, but without the caveat of removing cells. We test the method in different organisms (yeast and human) and applications (protein level detection, separation of mixed subpopulations). We then apply this method to unveil new biological insights in the mechanistic processes involved in transcriptional noise. Gene transcription is a process subjected to the randomness intrinsic to any molecular event. Although such randomness may seem to be undesirable for the cell, since it prevents consistent behavior, there are situations where some degree of randomness is beneficial (e.g. bet hedging). For this reason, each gene is tuned to exhibit different levels of randomness or noise depending on its functions. For core and essential genes, the cell has developed mechanisms to lower the level of noise, while for genes involved in the response to stress, the variability is greater. This gene transcription tuning can be determined at many levels, from the architecture of the transcriptional network, to epigenetic regulation. In our study, we analyze the latter using the response of yeast to the presence of fatty acid in the environment. Fatty acid can be used as energy by yeast, but it requires major structural changes and commitments. We have observed that at the population level, there is a bifurcation event whereby some cells undergo these changes and others do not. We have analyzed this bifurcation event in mutants for all the non‐essential epigenetic regulators in yeast and identified key proteins that affect the time and intensity of this bifurcation. Even though fatty acid triggers major morphological changes in the cell, the regression model still makes it possible to analyze the over 5000 flow cytometry samples in this data set in an automated manner, whereas a traditional gating approach would be impossible. The regression model approach corrects for the effects of cell morphology on fluorescence, as well as an extremely small and restrictive gate, but without removing any of the cells. In contrast to traditional gating, this approach enables the quantitative analysis of high‐throughput flow cytometry experiments, since the regression model can compare between biological samples that show no or little overlap in terms of the morphology of the cells. The analysis of a high‐throughput yeast flow cytometry data set consisting of >5000 biological samples identified key proteins that affect the time and intensity of the bifurcation event that happens after the carbon source transition from glucose to fatty acids. Here, some yeast cells undergo major structural changes, while others do not.

The limited number of known low-band-gap photoelectrocatalytic materials poses a significant challenge for the generation of chemical fuels from sunlight. Using high-throughput ab initio theory with experiments in an integrated workflow, we find eight ternary vanadate oxide photoanodes in the target band-gap range (1.2–2.8 eV). Detailed analysis of these vanadate compounds reveals the key role of VO₄ structural motifs and electronic band-edge character in efficient photoanodes, initiating a genome for such materials and paving the way for a broadly applicable high-throughput-discovery and materials-by-design feedback loop. Considerably expanding the number of known photoelectrocatalysts for water oxidation, our study establishes ternary metal vanadates as a prolific class of photoanode materials for generation of chemical fuels from sunlight and demonstrates our high-throughput theory–experiment pipeline as a prolific approach to materials discovery.

Self-assembling RNA molecules present compelling substrates for the rational interrogation and control of living systems. However, imperfect in silico models—even at the secondary structure level—hinder the design of new RNAs that function properly when synthesized. Here, we present a unique and potentially general approach to such empirical problems: the Massive Open Laboratory. The EteRNA project connects 37,000 enthusiasts to RNA design puzzles through an online interface. Uniquely, EteRNA participants not only manipulate simulated molecules but also control a remote experimental pipeline for high-throughput RNA synthesis and structure mapping. We show herein that the EteRNA community leveraged dozens of cycles of continuous wet laboratory feedback to learn strategies for solving in vitro RNA design problems on which automated methods fail. The top strategies—including several previously unrecognized negative design rules—were distilled by machine learning into an algorithm, EteRNABot. Over a rigorous 1-y testing phase, both the EteRNA community and EteRNABot significantly outperformed prior algorithms in a dozen RNA secondary structure design tests, including the creation of dendrimer-like structures and scaffolds for small molecule sensors. These results show that an online community can carry out large-scale experiments, hypothesis generation, and algorithm design to create practical advances in empirical science.

Large datasets are now ubiquitous as technology enables higher-throughput experiments, but rarely can a research field truly benefit from the research data generated due to inconsistent formatting, undocumented storage or improper dissemination. Here we extract all the meaningful device data from peer-reviewed papers on metal-halide perovskite solar cells published so far and make them available in a database. We collect data from over 42,400 photovoltaic devices with up to 100 parameters per device. We then develop open-source and accessible procedures to analyse the data, providing examples of insights that can be gleaned from the analysis of a large dataset. The database, graphics and analysis tools are made available to the community and will continue to evolve as an open-source initiative. This approach of extensively capturing the progress of an entire field, including sorting, interactive exploration and graphical representation of the data, will be applicable to many fields in materials science, engineering and biosciences. Making large datasets findable, accessible, interoperable and reusable could accelerate technology development. Now, Jacobsson et al. present an approach to build an open-access database and analysis tool for perovskite solar cells.

High‐throughput experimental techniques can accelerate and economize corrosion evaluation, and thus, have great potential in the development of new materials for corrosion protection such as corrosion‐resistant metals, corrosion inhibitors, and anticorrosion coatings. This concise review highlights high‐throughput experimental techniques that have been recently applied for corrosion research, including (i) the high‐throughput preparation of metal samples in the form of thin films or bulk materials, (ii) high‐throughput experiments based on corrosive solutions with independent or gradient parameters, (iii) high‐throughput evaluation of changes in physicochemical properties, and (iv) high‐throughput corrosion evaluation by electrochemical methods. To advance automated and intelligent corrosion research, future directions for the development of the high‐throughput corrosion experimental and characterization techniques are also discussed.

High-data-throughput and multimodal-acquisition experiments will prevail in next-generation synchrotron beamlines. Orchestrating dataflow pipelines connecting the data acquisition, processing, visualization and storage ends are becoming increasingly complex and essential for enhancing beamline performance. Mamba Data Worker ( MDW ) has been developed to address the data challenges for the forthcoming High Energy Photon Source (HEPS). It is an important component of the Mamba experimental control and data acquisition software ecosystem, which enables fast data acquisition and transmission, dynamic configuration of data processing pipelines, data multiplex in streaming, and customized data and metadata assembly. This paper presents the architecture and development plan of MDW , outlines the essential technologies involved, and illustrates its current application at the Beijing Synchrotron Radiation Facility (BSRF).

Background Multiple testing of composite null hypotheses is critical for identifying simultaneous signals across studies. While it is common to incorporate external information in simple null hypotheses, exploiting such auxiliary covariates to provide prior structural relationships among composite null hypotheses and boost the statistical power remains challenging. Results We propose a robust and powerful covariate-assisted composite null hypothesis testing (CoCoNuT) procedure based on a Bayesian framework to identify replicable signals in two studies while asymptotically controlling the false discovery rate. CoCoNuT innovatively adopts a three-dimensional mixture model to consider two primary studies and an integrative auxiliary covariate jointly. While accounting for heterogeneity across studies, the local false discovery rate optimally captures cross-study and cross-feature information, providing improved rankings of feature importance. Conclusions Theoretical and empirical evaluations confirm the validity and efficiency of CoCoNuT. Extensive simulations demonstrate that CoCoNuT outperforms conventional methods that do not exploit auxiliary covariates while controlling the FDR. We apply CoCoNuT to schizophrenia genome-wide association studies, illustrating its higher power in identifying replicable genetic variants with the assistance of relevant auxiliary studies.