skip to main content

Title: Accelerated AI development for autonomous materials synthesis in flow
Autonomous robotic experimentation strategies are rapidly rising in use because, without the need for user intervention, they can efficiently and precisely converge onto optimal intrinsic and extrinsic synthesis conditions for a wide range of emerging materials. However, as the material syntheses become more complex, the meta-decisions of artificial intelligence (AI)-guided decision-making algorithms used in autonomous platforms become more important. In this work, a surrogate model is developed using data from over 1000 in-house conducted syntheses of metal halide perovskite quantum dots in a self-driven modular microfluidic material synthesizer. The model is designed to represent the global failure rate, unfeasible regions of the synthesis space, synthesis ground truth, and sampling noise of a real robotic material synthesis system with multiple output parameters (peak emission, emission linewidth, and quantum yield). With this model, over 150 AI-guided decision-making strategies within a single-period horizon reinforcement learning framework are automatically explored across more than 600 000 simulated experiments – the equivalent of 7.5 years of continuous robotic operation and 400 L of reagents – to identify the most effective methods for accelerated materials development with multiple objectives. Specifically, the structure and meta-decisions of an ensemble neural network-based material development strategy are investigated, which offers a favorable more » technique for intelligently and efficiently navigating a complex material synthesis space with multiple targets. The developed ensemble neural network-based decision-making algorithm enables more efficient material formulation optimization in a no prior information environment than well-established algorithms. « less
; ; ;
Award ID(s):
Publication Date:
Journal Name:
Chemical Science
Page Range or eLocation-ID:
6025 to 6036
Sponsoring Org:
National Science Foundation
More Like this
  1. The Industrial Internet of Things has increased the number of sensors permanently installed in industrial plants. Yet there will be gaps in coverage due to broken sensors or sparce density in very large plants, such as in the petrochemical industry. Modern emergency response operations are beginning to use Small Unmanned Aerial Systems (sUAS) as remote sensors to provide rapid improved situational awareness. Ground-based sensors are an integral component of overall situational awareness platforms, as they can provide longer-term persistent monitoring that aerial drones are unable to provide. Squishy Robotics and the Berkeley Emergent Space Tensegrities Laboratory have developed hardware and a framework for rapidly deploying sensor robots for integrated ground-aerial disaster response. The semi-autonomous delivery of sensors using tensegrity (tension-integrity) robotics uses structures that are flexible, lightweight, and have high stiffness-to-weight ratios, making them ideal candidates for robust high-altitude deployments. Squishy Robotics has developed a tensegrity robot for commercial use in Hazardous Materials (HazMat) scenarios that is capable of being deployed from commercial drones or other aircraft. Squishy Robots have been successfully deployed with a delicate sensing and communication payload of up to 1,000 ft. This paper describes the framework for optimizing the deployment of emergency sensors spatially over time.more »AI techniques (e.g., Long Short-Term Memory neural networks) identify regions where sensors would be most valued without requiring humans to enter the potentially dangerous area. The cost function for optimization considers costs of false-positive and false-negative errors. Decisions on mitigation include shutting down the plant or evacuating the local community. The Expected Value of Information (EVI) is used to identify the most valuable type and location of physical sensors to be deployed to increase the decision-analytic value of a sensor network. A case study using data from the Tennessee Eastman process dataset of a chemical plant displayed in OSI Soft is provided.« less
  2. Forecasting models are a central part of many control systems, where high consequence decisions must be made on long latency control variables. These models are particularly relevant for emerging artificial intelligence (AI)-guided instrumentation, in which prescriptive knowledge is needed to guide autonomous decision-making. Here we describe the implementation of a long short-term memory model (LSTM) for forecasting of electron energy loss spectroscopy (EELS) data, one of the richest analytical probes of materials and chemical systems. We describe key considerations for data collection, preprocessing, training, validation, and benchmarking, showing how this approach can yield powerful predictive insight into order-disorder phase transitions. Finally, we comment on how such a model may integrate with emerging AI-guided instrumentation for powerful high-speed experimentation.
  3. A quiet revolution is afoot in the field of law. Technical systems employing algorithms are shaping and displacing professional decision making, and they are disrupting and restructuring relationships between law firms, lawyers, and clients. Decision-support systems marketed to legal professionals to support e-discovery—generally referred to as “technology assisted review” (TAR)—increasingly rely on “predictive coding”: machine-learning techniques to classify and predict which of the voluminous electronic documents subject to litigation should be withheld or produced to the opposing side. These systems and the companies offering them are reshaping relationships between lawyers and clients, introducing new kinds of professionals into legal practice, altering the discovery process, and shaping how lawyers construct knowledge about their cases and professional obligations. In the midst of these shifting relationships—and the ways in which these systems are shaping the construction and presentation of knowledge—lawyers are grappling with their professional obligations, ethical duties, and what it means for the future of legal practice. Through in-depth, semi-structured interviews of experts in the e-discovery technology space—the technology company representatives who develop and sell such systems to law firms and the legal professionals who decide whether and how to use them in practice—we shed light on the organizational structures, professional rulesmore »and norms, and technical system properties that are shaping and being reshaped by predictive coding systems. Our findings show that AI-supported decision systems such as these are reconfiguring professional work practices. In particular, they highlight concerns about potential loss of professional agency and skill, limited understanding and thereby both over- and under reliance on decision-support systems, and confusion about responsibility and accountability as new kinds of technical professionals and technologies are brought into legal practice. The introduction of predictive coding systems and the new professional and organizational arrangements they are ushering into legal practice compound general concerns over the opacity of technical systems with specific concerns about encroachments on the construction of expert knowledge, liability frameworks, and the potential (mis)alignment of machine reasoning with professional logic and ethics. Based on our findings, we conclude that predictive coding tools—and likely other algorithmic systems lawyers use to construct knowledge and reason about legal practice— challenge the current model for evaluating whether and how tools are appropriate for legal practice. As tools become both more complex and more consequential, it is unreasonable to rely solely on legal professionals—judges, law firms, and lawyers—to determine which technologies are appropriate for use. The legal professionals we interviewed report relying on the evaluation and judgment of a range of new technical experts within law firms and, increasingly, third-party vendors and their technical experts. This system for choosing technical systems upon which lawyers rely to make professional decisions—e.g., whether documents are responsive, or whether the standard of proportionality has been met—is no longer sufficient. As the tools of medicine are reviewed by appropriate experts before they are put out for consideration and adoption by medical professionals, we argue that the legal profession must develop new processes for determining which algorithmic tools are fit to support lawyers’ decision making. Relatedly, because predictive coding systems are used to produce lawyers’ professional judgment, we argue they must be designed for contestability— providing greater transparency, interaction, and configurability around embedded choices to ensure decisions about how to embed core professional judgments, such as relevance and proportionality, remain salient and demand engagement from lawyers, not just their technical experts.« less
  4. Algorithms are a central component of most services we use across a range of domains. These services, platforms, and devices rely on computing and technology professionals – who work as data scientists, programmers, or artificial intelligence (AI) experts – to meet their intended goals. How do we train future professionals to have an ethical mindset in their understanding, design, and implementation of algorithms? This was the question that prompted the use of a role-playing case study, which we designed, implemented, and studied in an undergraduate engineering course. We used the Boeing Max 8 flight disaster as the scenario for this case study as it encapsulates how a software algorithm shapes decision-making in a complex scenario. Theoretically, our work is guided by the situated learning paradigm, specifically the need to learn perspectival thinking for decision-making. The ability to make ethical decisions relies to a large extent on the ability of the decision-maker to take context into account – to understand not just the immediate technical need of the work but also larger implications that might even result from unanticipated consequences. Findings from the evaluation of the role-play scenario show that students reported a higher engagement with case study material and amore »better understanding of the scenario due to taking on a specific role related to the scenario. Analysis of pre-and post-discussion assignments shows a shift in their perspective of the case, further supporting the overall goal of developing a more situated understanding of ethical decision-making.« less
  5. Obeid, I. (Ed.)
    The Neural Engineering Data Consortium (NEDC) is developing the Temple University Digital Pathology Corpus (TUDP), an open source database of high-resolution images from scanned pathology samples [1], as part of its National Science Foundation-funded Major Research Instrumentation grant titled “MRI: High Performance Digital Pathology Using Big Data and Machine Learning” [2]. The long-term goal of this project is to release one million images. We have currently scanned over 100,000 images and are in the process of annotating breast tissue data for our first official corpus release, v1.0.0. This release contains 3,505 annotated images of breast tissue including 74 patients with cancerous diagnoses (out of a total of 296 patients). In this poster, we will present an analysis of this corpus and discuss the challenges we have faced in efficiently producing high quality annotations of breast tissue. It is well known that state of the art algorithms in machine learning require vast amounts of data. Fields such as speech recognition [3], image recognition [4] and text processing [5] are able to deliver impressive performance with complex deep learning models because they have developed large corpora to support training of extremely high-dimensional models (e.g., billions of parameters). Other fields that do notmore »have access to such data resources must rely on techniques in which existing models can be adapted to new datasets [6]. A preliminary version of this breast corpus release was tested in a pilot study using a baseline machine learning system, ResNet18 [7], that leverages several open-source Python tools. The pilot corpus was divided into three sets: train, development, and evaluation. Portions of these slides were manually annotated [1] using the nine labels in Table 1 [8] to identify five to ten examples of pathological features on each slide. Not every pathological feature is annotated, meaning excluded areas can include focuses particular to these labels that are not used for training. A summary of the number of patches within each label is given in Table 2. To maintain a balanced training set, 1,000 patches of each label were used to train the machine learning model. Throughout all sets, only annotated patches were involved in model development. The performance of this model in identifying all the patches in the evaluation set can be seen in the confusion matrix of classification accuracy in Table 3. The highest performing labels were background, 97% correct identification, and artifact, 76% correct identification. A correlation exists between labels with more than 6,000 development patches and accurate performance on the evaluation set. Additionally, these results indicated a need to further refine the annotation of invasive ductal carcinoma (“indc”), inflammation (“infl”), nonneoplastic features (“nneo”), normal (“norm”) and suspicious (“susp”). This pilot experiment motivated changes to the corpus that will be discussed in detail in this poster presentation. To increase the accuracy of the machine learning model, we modified how we addressed underperforming labels. One common source of error arose with how non-background labels were converted into patches. Large areas of background within other labels were isolated within a patch resulting in connective tissue misrepresenting a non-background label. In response, the annotation overlay margins were revised to exclude benign connective tissue in non-background labels. Corresponding patient reports and supporting immunohistochemical stains further guided annotation reviews. The microscopic diagnoses given by the primary pathologist in these reports detail the pathological findings within each tissue site, but not within each specific slide. The microscopic diagnoses informed revisions specifically targeting annotated regions classified as cancerous, ensuring that the labels “indc” and “dcis” were used only in situations where a micropathologist diagnosed it as such. Further differentiation of cancerous and precancerous labels, as well as the location of their focus on a slide, could be accomplished with supplemental immunohistochemically (IHC) stained slides. When distinguishing whether a focus is a nonneoplastic feature versus a cancerous growth, pathologists employ antigen targeting stains to the tissue in question to confirm the diagnosis. For example, a nonneoplastic feature of usual ductal hyperplasia will display diffuse staining for cytokeratin 5 (CK5) and no diffuse staining for estrogen receptor (ER), while a cancerous growth of ductal carcinoma in situ will have negative or focally positive staining for CK5 and diffuse staining for ER [9]. Many tissue samples contain cancerous and non-cancerous features with morphological overlaps that cause variability between annotators. The informative fields IHC slides provide could play an integral role in machine model pathology diagnostics. Following the revisions made on all the annotations, a second experiment was run using ResNet18. Compared to the pilot study, an increase of model prediction accuracy was seen for the labels indc, infl, nneo, norm, and null. This increase is correlated with an increase in annotated area and annotation accuracy. Model performance in identifying the suspicious label decreased by 25% due to the decrease of 57% in the total annotated area described by this label. A summary of the model performance is given in Table 4, which shows the new prediction accuracy and the absolute change in error rate compared to Table 3. The breast tissue subset we are developing includes 3,505 annotated breast pathology slides from 296 patients. The average size of a scanned SVS file is 363 MB. The annotations are stored in an XML format. A CSV version of the annotation file is also available which provides a flat, or simple, annotation that is easy for machine learning researchers to access and interface to their systems. Each patient is identified by an anonymized medical reference number. Within each patient’s directory, one or more sessions are identified, also anonymized to the first of the month in which the sample was taken. These sessions are broken into groupings of tissue taken on that date (in this case, breast tissue). A deidentified patient report stored as a flat text file is also available. Within these slides there are a total of 16,971 total annotated regions with an average of 4.84 annotations per slide. Among those annotations, 8,035 are non-cancerous (normal, background, null, and artifact,) 6,222 are carcinogenic signs (inflammation, nonneoplastic and suspicious,) and 2,714 are cancerous labels (ductal carcinoma in situ and invasive ductal carcinoma in situ.) The individual patients are split up into three sets: train, development, and evaluation. Of the 74 cancerous patients, 20 were allotted for both the development and evaluation sets, while the remain 34 were allotted for train. The remaining 222 patients were split up to preserve the overall distribution of labels within the corpus. This was done in hope of creating control sets for comparable studies. Overall, the development and evaluation sets each have 80 patients, while the training set has 136 patients. In a related component of this project, slides from the Fox Chase Cancer Center (FCCC) Biosample Repository ( -facility) are being digitized in addition to slides provided by Temple University Hospital. This data includes 18 different types of tissue including approximately 38.5% urinary tissue and 16.5% gynecological tissue. These slides and the metadata provided with them are already anonymized and include diagnoses in a spreadsheet with sample and patient ID. We plan to release over 13,000 unannotated slides from the FCCC Corpus simultaneously with v1.0.0 of TUDP. Details of this release will also be discussed in this poster. Few digitally annotated databases of pathology samples like TUDP exist due to the extensive data collection and processing required. The breast corpus subset should be released by November 2021. By December 2021 we should also release the unannotated FCCC data. We are currently annotating urinary tract data as well. We expect to release about 5,600 processed TUH slides in this subset. We have an additional 53,000 unprocessed TUH slides digitized. Corpora of this size will stimulate the development of a new generation of deep learning technology. In clinical settings where resources are limited, an assistive diagnoses model could support pathologists’ workload and even help prioritize suspected cancerous cases. ACKNOWLEDGMENTS This material is supported by the National Science Foundation under grants nos. CNS-1726188 and 1925494. Any opinions, findings, and conclusions or recommendations expressed in this material are those of the author(s) and do not necessarily reflect the views of the National Science Foundation. REFERENCES [1] N. Shawki et al., “The Temple University Digital Pathology Corpus,” in Signal Processing in Medicine and Biology: Emerging Trends in Research and Applications, 1st ed., I. Obeid, I. Selesnick, and J. Picone, Eds. New York City, New York, USA: Springer, 2020, pp. 67 104. [2] J. Picone, T. Farkas, I. Obeid, and Y. Persidsky, “MRI: High Performance Digital Pathology Using Big Data and Machine Learning.” Major Research Instrumentation (MRI), Division of Computer and Network Systems, Award No. 1726188, January 1, 2018 – December 31, 2021. https://www. [3] A. Gulati et al., “Conformer: Convolution-augmented Transformer for Speech Recognition,” in Proceedings of the Annual Conference of the International Speech Communication Association (INTERSPEECH), 2020, pp. 5036-5040. [4] C.-J. Wu et al., “Machine Learning at Facebook: Understanding Inference at the Edge,” in Proceedings of the IEEE International Symposium on High Performance Computer Architecture (HPCA), 2019, pp. 331–344. [5] I. Caswell and B. Liang, “Recent Advances in Google Translate,” Google AI Blog: The latest from Google Research, 2020. [Online]. Available: [Accessed: 01-Aug-2021]. [6] V. Khalkhali, N. Shawki, V. Shah, M. Golmohammadi, I. Obeid, and J. Picone, “Low Latency Real-Time Seizure Detection Using Transfer Deep Learning,” in Proceedings of the IEEE Signal Processing in Medicine and Biology Symposium (SPMB), 2021, pp. 1 7. https://www.isip. [7] J. Picone, T. Farkas, I. Obeid, and Y. Persidsky, “MRI: High Performance Digital Pathology Using Big Data and Machine Learning,” Philadelphia, Pennsylvania, USA, 2020. [8] I. Hunt, S. Husain, J. Simons, I. Obeid, and J. Picone, “Recent Advances in the Temple University Digital Pathology Corpus,” in Proceedings of the IEEE Signal Processing in Medicine and Biology Symposium (SPMB), 2019, pp. 1–4. [9] A. P. Martinez, C. Cohen, K. Z. Hanley, and X. (Bill) Li, “Estrogen Receptor and Cytokeratin 5 Are Reliable Markers to Separate Usual Ductal Hyperplasia From Atypical Ductal Hyperplasia and Low-Grade Ductal Carcinoma In Situ,” Arch. Pathol. Lab. Med., vol. 140, no. 7, pp. 686–689, Apr. 2016.« less