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1. Machine-Learning-Assisted De Novo Design of Organic Molecules and Polymers: Opportunities and Challenges

   https://doi.org/10.3390/polym12010163  

   Chen, Guang ; Shen, Zhiqiang ; Iyer, Akshay ; Ghumman, Umar Farooq ; Tang, Shan ; Bi, Jinbo ; Chen, Wei ; Li, Ying ( January 2020 , Polymers)

   Organic molecules and polymers have a broad range of applications in biomedical, chemical, and materials science fields. Traditional design approaches for organic molecules and polymers are mainly experimentally-driven, guided by experience, intuition, and conceptual insights. Though they have been successfully applied to discover many important materials, these methods are facing significant challenges due to the tremendous demand of new materials and vast design space of organic molecules and polymers. Accelerated and inverse materials design is an ideal solution to these challenges. With advancements in high-throughput computation, artificial intelligence (especially machining learning, ML), and the growth of materials databases, ML-assisted materials design is emerging as a promising tool to flourish breakthroughs in many areas of materials science and engineering. To date, using ML-assisted approaches, the quantitative structure property/activity relation for material property prediction can be established more accurately and efficiently. In addition, materials design can be revolutionized and accelerated much faster than ever, through ML-enabled molecular generation and inverse molecular design. In this perspective, we review the recent progresses in ML-guided design of organic molecules and polymers, highlight several successful examples, and examine future opportunities in biomedical, chemical, and materials science fields. We further discuss the relevant challenges to solve in order to fully realize the potential of ML-assisted materials design for organic molecules and polymers. In particular, this study summarizes publicly available materials databases, feature representations for organic molecules, open-source tools for feature generation, methods for molecular generation, and ML models for prediction of material properties, which serve as a tutorial for researchers who have little experience with ML before and want to apply ML for various applications. Last but not least, it draws insights into the current limitations of ML-guided design of organic molecules and polymers. We anticipate that ML-assisted materials design for organic molecules and polymers will be the driving force in the near future, to meet the tremendous demand of new materials with tailored properties in different fields. 

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2. The Temple University Digital Pathology Corpus: The Breast Tissue Subset

   https://doi.org/10.1109/SPMB52430.2021.9672275  

   Wevodau, Z. ; Doshna, B. ; Jhala, N. ; Akhtar, I. ; Obeid, I. ; Picone, J. ( December 2021 , Proceedings of the IEEE Signal Processing in Medicine and Biology Symposium (SPMB))

   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 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. 

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3. A Multi-match Approach to the Author Uncertainty Problem

   https://doi.org/10.2478/jdis-2019-0006  

   Carley, Stephen F. ; Porter, Alan L. ; Youtie, Jan L. ( June 2019 , Journal of Data and Information Science)

   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 in 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. 

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4. Incubators: Building community networks and developing open educational resources to integrate bioinformatics into life science education

   https://doi.org/10.1002/bmb.21387  

   Ryder, Elizabeth F. ; Morgan, William R. ; Sierk, Michael ; Donovan, Samuel S. ; Robertson, Sabrina D. ; Orndorf, Hayley C. ; Rosenwald, Anne G. ; Triplett, Eric W. ; Dinsdale, Elizabeth ; Pauley, Mark A. ; et al ( June 2020 , Biochemistry and Molecular Biology Education)

   While it is essential for life science students to be trained in modern techniques and approaches, rapidly developing, interdisciplinary fields such as bioinformatics present distinct challenges to undergraduate educators. In particular, many educators lack training in new fields, and high‐quality teaching and learning materials may be sparse. To address this challenge with respect to bioinformatics, the Network for the Integration of Bioinformatics into Life Science Education (NIBLSE), in partnership with Quantitative Undergraduate Biology Education and Synthesis (QUBES), developed incubators, a novel collaborative process for the development of open educational resources (OER). Incubators are short‐term, online communities that refine unpublished teaching lessons into more polished and widely usable learning resources. The resulting products are published and made freely available in the NIBLSE Resource Collection, providing recognition of scholarly work by incubator participants. In addition to producing accessible, high‐quality resources, incubators also provide opportunities for faculty development. Because participants are intentionally chosen to represent a range of expertise in bioinformatics and pedagogy, incubators also build professional connections among educators with diverse backgrounds and perspectives and promote the discussion of practical issues involved in deploying a resource in the classroom. Here we describe the incubator process and provide examples of beneficial outcomes. Our experience indicates that incubators are a low cost, short‐term, flexible method for the development of OERs and professional community that could be adapted to a variety of disciplinary and pedagogical contexts.

    

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5. Opportunities and Challenges for Machine Learning in Materials Science

   https://doi.org/10.1146/annurev-matsci-070218-010015  

   Morgan, Dane ; Jacobs, Ryan ( July 2020 , Annual Review of Materials Research)

   Advances in machine learning have impacted myriad areas of materials science, such as the discovery of novel materials and the improvement of molecular simulations, with likely many more important developments to come. Given the rapid changes in this field, it is challenging to understand both the breadth of opportunities and the best practices for their use. In this review, we address aspects of both problems by providing an overview of the areas in which machine learning has recently had significant impact in materials science, and then we provide a more detailed discussion on determining the accuracy and domain of applicability of some common types of machine learning models. Finally, we discuss some opportunities and challenges for the materials community to fully utilize the capabilities of machine learning. 

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