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Title: Discovering rare-earth-free magnetic materials through the development of a database
We develop an open-access database that provides a large array of datasets specialized for magnetic compounds as well as magnetic clusters. Our focus is on rare-earth-free magnets. Available datasets include (i) crystallography, (ii) thermodynamic properties, such as the formation energy, and (iii) magnetic properties that are essential for magnetic-material design. Our database features a large number of stable and metastable structures discovered through our adaptive genetic algorithm (AGA) searches. Many of these AGA structures have better magnetic properties when compared to those of the existing rare-earth-free magnets and the theoretical structures in other databases. Our database places particular emphasis on site-specific magnetic data, which are obtained by high-throughput first-principles calculations. Such site-resolved data are indispensable for machine-learning modeling. We illustrate how our data-intensive methods promote efficiency of the experimental discovery of new magnetic materials. Our database provides massive datasets that will facilitate an efficient computational screening, machine-learning-assisted design, and the experimental fabrication of new promising magnets.
Authors:
; ; ; ; ; ; ; ; ; ;
Award ID(s):
1729202
Publication Date:
NSF-PAR ID:
10295439
Journal Name:
Physical review materials
Volume:
4
Page Range or eLocation-ID:
114408
ISSN:
2476-0455
Sponsoring Org:
National Science Foundation
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  1. 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 withmore »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 not 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 (https://www.foxchase.org/research/facilities/genetic-research-facilities/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. https://www.springer.com/gp/book/9783030368432. [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. isip.piconepress.com/projects/nsf_dpath/. [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. https://doi.org/10.21437/interspeech.2020-3015. [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. https://ieeexplore.ieee.org/document/8675201. [5] I. Caswell and B. Liang, “Recent Advances in Google Translate,” Google AI Blog: The latest from Google Research, 2020. [Online]. Available: https://ai.googleblog.com/2020/06/recent-advances-in-google-translate.html. [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. piconepress.com/publications/conference_proceedings/2021/ieee_spmb/eeg_transfer_learning/. [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. https://www.isip.piconepress.com/publications/reports/2020/nsf/mri_dpath/. [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. https://ieeexplore.ieee.org/document/9037859. [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. https://doi.org/10.5858/arpa.2015-0238-OA.« less
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  3. Complex alkaline earth silicates have been extensively studied as rare-earth substituted phosphor hosts for use in solid-state lighting. One of the biggest challenges facing the development of new phosphors is understanding the relationship between the observed optical properties and the crystal structure. Fortunately, recent improvements in characterization techniques combined with advances in computational methodologies provide the research tools necessary to conduct a comprehensive analysis of these systems. In this work, a new Ce 3+ substituted phosphor is developed using Ba 5 Si 8 O 21 as the host crystal structure. The compound is evaluated using a combination of experimental andmore »computational methods and shows Ba 5 Si 8 O 21 :Ce 3+ adopts a monoclinic crystal structure that was confirmed through Rietveld refinement of high-resolution synchrotron powder X-ray diffraction data. Photoluminescence spectroscopy reveals a broad-band blue emission centered at ∼440 nm with an absolute quantum yield of ∼45% under ultraviolet light excitation ( λ ex = 340 nm). This phosphor also shows a minimal chromaticity-drift but with moderate thermal quenching of the emission peak at elevated temperatures. The modest optical response of this phase is believed to stem from a combination of intrinsic structural complexity and the formation of defects because of the aliovalent rare-earth substitution. Finally, computational modeling provides essential insight into the site preference and energy level distribution of Ce 3+ in this compound. These results highlight the importance of using experiment and computation in tandem to interpret the relationship between observed optical properties and the crystal structures of all rare-earth substituted complex phosphors.« less
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  5. Abstract Purpose The ability to identify the scholarship of individual authors is essential for performance evaluation. A number of factors hinder this endeavor. Common and similarly spelled surnames make it difficult to isolate the scholarship of individual authors indexed on large databases. Variations in name spelling of individual scholars further complicates matters. Common family names in scientific powerhouses like China make it problematic to distinguish between authors possessing ubiquitous and/or anglicized surnames (as well as the same or similar first names). The assignment of unique author identifiers provides a major step toward resolving these difficulties. We maintain, however, that inmore »and of themselves, author identifiers are not sufficient to fully address the author uncertainty problem. In this study we build on the author identifier approach by considering commonalities in fielded data between authors containing the same surname and first initial of their first name. We illustrate our approach using three case studies. Design/methodology/approach The approach we advance in this study is based on commonalities among fielded data in search results. We cast a broad initial net—i.e., a Web of Science (WOS) search for a given author’s last name, followed by a comma, followed by the first initial of his or her first name (e.g., a search for ‘John Doe’ would assume the form: ‘Doe, J’). Results for this search typically contain all of the scholarship legitimately belonging to this author in the given database (i.e., all of his or her true positives), along with a large amount of noise, or scholarship not belonging to this author (i.e., a large number of false positives). From this corpus we proceed to iteratively weed out false positives and retain true positives. Author identifiers provide a good starting point—e.g., if ‘Doe, J’ and ‘Doe, John’ share the same author identifier, this would be sufficient for us to conclude these are one and the same individual. We find email addresses similarly adequate—e.g., if two author names which share the same surname and same first initial have an email address in common, we conclude these authors are the same person. Author identifier and email address data is not always available, however. When this occurs, other fields are used to address the author uncertainty problem. Commonalities among author data other than unique identifiers and email addresses is less conclusive for name consolidation purposes. For example, if ‘Doe, John’ and ‘Doe, J’ have an affiliation in common, do we conclude that these names belong the same person? They may or may not; affiliations have employed two or more faculty members sharing the same last and first initial. Similarly, it’s conceivable that two individuals with the same last name and first initial publish in the same journal, publish with the same co-authors, and/or cite the same references. Should we then ignore commonalities among these fields and conclude they’re too imprecise for name consolidation purposes? It is our position that such commonalities are indeed valuable for addressing the author uncertainty problem, but more so when used in combination. Our approach makes use of automation as well as manual inspection, relying initially on author identifiers, then commonalities among fielded data other than author identifiers, and finally manual verification. To achieve name consolidation independent of author identifier matches, we have developed a procedure that is used with bibliometric software called VantagePoint (see www.thevantagepoint.com) While the application of our technique does not exclusively depend on VantagePoint, it is the software we find most efficient in this study. The script we developed to implement this procedure is designed to implement our name disambiguation procedure in a way that significantly reduces manual effort on the user’s part. Those who seek to replicate our procedure independent of VantagePoint can do so by manually following the method we outline, but we note that the manual application of our procedure takes a significant amount of time and effort, especially when working with larger datasets. Our script begins by prompting the user for a surname and a first initial (for any author of interest). It then prompts the user to select a WOS field on which to consolidate author names. After this the user is prompted to point to the name of the authors field, and finally asked to identify a specific author name (referred to by the script as the primary author) within this field whom the user knows to be a true positive (a suggested approach is to point to an author name associated with one of the records that has the author’s ORCID iD or email address attached to it). The script proceeds to identify and combine all author names sharing the primary author’s surname and first initial of his or her first name who share commonalities in the WOS field on which the user was prompted to consolidate author names. This typically results in significant reduction in the initial dataset size. After the procedure completes the user is usually left with a much smaller (and more manageable) dataset to manually inspect (and/or apply additional name disambiguation techniques to). Research limitations Match field coverage can be an issue. When field coverage is paltry dataset reduction is not as significant, which results in more manual inspection on the user’s part. Our procedure doesn’t lend itself to scholars who have had a legal family name change (after marriage, for example). Moreover, the technique we advance is (sometimes, but not always) likely to have a difficult time dealing with scholars who have changed careers or fields dramatically, as well as scholars whose work is highly interdisciplinary. Practical implications The procedure we advance has the ability to save a significant amount of time and effort for individuals engaged in name disambiguation research, especially when the name under consideration is a more common family name. It is more effective when match field coverage is high and a number of match fields exist. Originality/value Once again, the procedure we advance has the ability to save a significant amount of time and effort for individuals engaged in name disambiguation research. It combines preexisting with more recent approaches, harnessing the benefits of both. Findings Our study applies the name disambiguation procedure we advance to three case studies. Ideal match fields are not the same for each of our case studies. We find that match field effectiveness is in large part a function of field coverage. Comparing original dataset size, the timeframe analyzed for each case study is not the same, nor are the subject areas in which they publish. Our procedure is more effective when applied to our third case study, both in terms of list reduction and 100% retention of true positives. We attribute this to excellent match field coverage, and especially in more specific match fields, as well as having a more modest/manageable number of publications. While machine learning is considered authoritative by many, we do not see it as practical or replicable. The procedure advanced herein is both practical, replicable and relatively user friendly. It might be categorized into a space between ORCID and machine learning. Machine learning approaches typically look for commonalities among citation data, which is not always available, structured or easy to work with. The procedure we advance is intended to be applied across numerous fields in a dataset of interest (e.g. emails, coauthors, affiliations, etc.), resulting in multiple rounds of reduction. Results indicate that effective match fields include author identifiers, emails, source titles, co-authors and ISSNs. While the script we present is not likely to result in a dataset consisting solely of true positives (at least for more common surnames), it does significantly reduce manual effort on the user’s part. Dataset reduction (after our procedure is applied) is in large part a function of (a) field availability and (b) field coverage.« less