journal article·2022-12Open access

A Framework for the Optimal Selection of High-Throughput Data Collection Workflows by Autonomous Experimentation Systems

Rohan Casukhela, Sriram Vijayan, Joerg R. Jinschek, Stephen R. Niezgoda

Abstract

Autonomous experimentation systems have been used to greatly advance the integrated computational materials engineering (ICME) paradigm. This paper outlines a framework that enables the design and selection of data collection workflows for autonomous experimentation systems. The framework first searches for data collection workflows that generate high-quality information and then selects the workflow that generates the \emph{best, highest-value} information as per a user-defined objective. We employ this framework to select the \emph{user-defined best} high-throughput workflow for material characterization on an additively manufactured Ti-6Al-4V sample for the purposes of outlining a basic materials characterization scenario, reducing the collection time of backscattered electron scanning electron scanning electron microscopy images by a factor of 5 times as compared to the benchmark workflow for the case study presented, and by a factor of 85 times as compared to the workflow used in the previously published study.
Source: openaire · Quality: candidate unverified · Source record ↗

Research context

OpenAlex topics: Scientific Computing and Data Management · Machine Learning in Materials Science · Advanced X-ray and CT Imaging

SciVX discovery tags are terminology-based. OpenAlex topics are source-provided classifications.

References (41)

Show source-provided references
1. Stach E, DeCost B, Kusne AG, Hattrick-Simpers J, Brown KA, Reyes KG, Schrier J, Billinge S, Buonassisi T, Foster I et al (2021) Autonomous experimentation systems for materials development: a community perspective. Matter 4(9):2702–272610.1016/j.matt.2021.06.036 ↗
2. Flores-Leonar MM, Mejía-Mendoza LM, Aguilar-Granda A, Sanchez-Lengeling B, Tribukait H, Amador-Bedolla C, Aspuru-Guzik A (2020) Materials acceleration platforms: on the way to autonomous experimentation. Curr Opin Green Sustain Chem 25:10037010.1016/j.cogsc.2020.100370 ↗
3. Szymanski NJ, Zeng Y, Huo H, Bartel CJ, Kim H, Ceder G (2021) Toward autonomous design and synthesis of novel inorganic materials. Mater Horiz 8(8):2169–219810.1039/D1MH00495F ↗
4. Roch LM, Häse F, Kreisbeck C, Tamayo-Mendoza T, Yunker LPE, Hein JE, Aspuru-Guzik A (2018) Chemos: orchestrating autonomous experimentation. Sci Robot 3(19):eaat555910.1126/scirobotics.aat5559 ↗
5. Montoya JH, Aykol M, Anapolsky A, Gopal CB, Herring PK, Hummelshøj JS, Hung L, Kwon H-K, Schweigert D, Sun S et al (2022) Toward autonomous materials research: recent progress and future challenges. Appl Phys Rev 9(1):01140510.1063/5.0076324 ↗
6. Ling J, Hutchinson M, Antono E, Paradiso S, Meredig B (2017) High-dimensional materials and process optimization using data-driven experimental design with well-calibrated uncertainty estimates. Integr Mater Manuf Innov 6(3):207–21710.1007/s40192-017-0098-z ↗
7. Lookman T, Balachandran PV, Xue D, Hogden J, Theiler J (2017) Statistical inference and adaptive design for materials discovery. Curr Opin Solid State Mater Sci 21(3):121–12810.1016/j.cossms.2016.10.002 ↗
8. Balachandran PV (2020) Adaptive machine learning for efficient materials design. MRS Bull 45(7):579–58610.1557/mrs.2020.163 ↗
9. Xu H-Y, Shi T-N, Zhao H, Jin L-G, Wang F-C, Wang C-Y, Qi S-Y (2016) Heterogeneous Fenton-like discoloration of methyl orange using Fe3O4/MWCNTs as catalyst: process optimization by response surface methodology. Front Mater Sci 10(1):45–5510.1007/s11706-016-0326-z ↗
10. Christensen M, Yunker LPE, Adedeji F, Häse F, Roch LM, Gensch T, dos Passos GG, Zepel T, Sigman MS, Aspuru-Guzik A et al (2021) Data-science driven autonomous process optimization. Commun Chem 4(1):1–1210.1038/s42004-021-00550-x ↗
11. Häse F, Matteo A, Hickman RJ, Roch LM, Christensen M, Liles E, Hein JE, Aspuru-Guzik A (2021) Olympus: a benchmarking framework for noisy optimization and experiment planning. Mach Learn Sci Technol 2(3):03502110.1088/2632-2153/abedc8 ↗
12. Ong SP (2019) Accelerating materials science with high-throughput computations and machine learning. Comput Mater Sci 161:143–15010.1016/j.commatsci.2019.01.013 ↗
13. Calderon CE, Plata JJ, Toher C, Oses C, Levy O, Fornari M, Natan A, Mehl MJ, Hart G, Nardelli MB et al (2015) The AFLOW standard for high-throughput materials science calculations. Comput Mater Sci 108:233–23810.1016/j.commatsci.2015.07.019 ↗
14. Maier WF (2019) Early years of high-throughput experimentation and combinatorial approaches in catalysis and materials science. ACS Comb Sci 21(6):437–44410.1021/acscombsci.8b00189 ↗
15. Vasudevan RK, Choudhary K, Mehta A, Smith R, Kusne G, Tavazza F, Vlcek L, Ziatdinov M, Kalinin SV, Hattrick-Simpers J (2019) Materials science in the artificial intelligence age: high-throughput library generation, machine learning, and a pathway from correlations to the underpinning physics. MRS Commun 9(3):821–83810.1557/mrc.2019.95 ↗
16. Curtarolo S, Setyawan W, Wang S, Xue J, Yang K, Taylor RH, Nelson LJ, Hart GLW, Sanvito S, Buongiorno-Nardelli M et al (2012) AFLOWLIB.org: a distributed materials properties repository from high-throughput ab initio calculations. Comput Mater Sci 58:227–23510.1016/j.commatsci.2012.02.002 ↗
17. Hattrick-Simpers JR, Gregoire JM, Kusne AG (2016) Perspective: composition-structure-property mapping in high-throughput experiments: turning data into knowledge. APL Mater 4(5):05321110.1063/1.4950995 ↗
18. Liu YH, Hu ZH, Suo ZG, Hu LZ, Feng LY, Gong XQ, Liu Y, Zhang JC (2019) High-throughput experiments facilitate materials innovation: a review. Sci China Technol Sci 62(4):521–54510.1007/s11431-018-9369-9 ↗
19. Pollice R, dos Passos Gomes G, Matteo A, Hickman RJ, Krenn M, Lavigne C, Lindner-D’Addario M, Nigam AK, Ser CT, Yao Z et al (2021) Data-driven strategies for accelerated materials design. Acc Chem Res 54(4):849–86010.1021/acs.accounts.0c00785 ↗
20. Choudhary K, DeCost B, Chen C, Jain A, Tavazza F, Cohn R, Park CW, Choudhary A, Agrawal A, Billinge SJL et al (2022) Recent advances and applications of deep learning methods in materials science. npj Comput Mater 8(1):1–2610.1038/s41524-022-00734-6 ↗
21. Venugopal V, Sahoo S, Zaki M, Agarwal M, Gosvami NN, Krishnan NMA (2021) Looking through glass: knowledge discovery from materials science literature using natural language processing. Patterns 2(7):10029010.1016/j.patter.2021.100290 ↗
22. Shetty P, Ramprasad R (2021) Automated knowledge extraction from polymer literature using natural language processing. Iscience 24(1):10192210.1016/j.isci.2020.101922 ↗
23. Dieb S, Amano K, Tanabe K, Sato D, Ishii M, Tanifuji M (2021) Creating research topic map for NIMS SAMURAI database using natural language processing approach. Sci Technol Adv Mater Methods 1(1):2–11
24. Nikolaev P, Hooper D, Webber F, Rao R, Decker K, Krein M, Poleski J, Barto R, Maruyama B (2016) Autonomy in materials research: a case study in carbon nanotube growth. npj Comput Mater 2(1):1–610.1038/npjcompumats.2016.31 ↗
25. Gongora AE, Xu B, Perry W, Okoye C, Riley P, Reyes KG, Morgan EF, Brown KA (2020) A Bayesian experimental autonomous researcher for mechanical design. Sci Adv 6(15):eaaz170810.1126/sciadv.aaz1708 ↗
26. Kusne AG, Yu H, Wu C, Zhang H, Hattrick-Simpers J, DeCost B, Sarker S, Oses C, Toher C, Curtarolo S, Davydov AV (2020) On-the-fly closed-loop materials discovery via Bayesian active learning. Nat Commun 11(1):1–1110.1038/s41467-020-19597-w ↗
27. Kumar K, Pooleery A, Madhusoodanan K, Singh RN, Chakravartty JK, Dutta BK, Sinha RK (2014) Use of miniature tensile specimen for measurement of mechanical properties. Procedia Eng 86:899–90910.1016/j.proeng.2014.11.112 ↗
28. SAE Taxonomy (2021) Definitions for terms related to driving automation systems for on-road motor vehicles. Publication J3016_202104. Society of Automotive Engineers
29. Shao M, Vijayan S, Nandwana P, Jinschek JR (2020) The effect of beam scan strategies on microstructural variations in Ti–6Al–4V fabricated by electron beam powder bed fusion. Mater Des 196:10916510.1016/j.matdes.2020.109165 ↗
30. Casukhela R, Vijayan S, Jacobsen M, Fourman J, Hepler K, Shao M, Gupta A, Jinschek J (2021) Towards the development of a multi-modal community-based am database. Microsc Microanal 27(S1):1090–109110.1017/S1431927621004104 ↗
31. Ronneberger O, Fischer P, Brox T (2015) U-net: convolutional networks for biomedical image segmentation. In: International conference on medical image computing and computer-assisted intervention. Springer, pp 234–24110.1007/978-3-319-24574-4_28 ↗
32. Mohan S, Manzorro R, Vincent JL, Tang B, Sheth DY, Simoncelli EP, Matteson DS, Crozier PA, Fernandez-Granda C (2020) Deep denoising for scientific discovery: a case study in electron microscopy. arXiv:2010.12970
33. de Haan K, Ballard ZS, Rivenson Y, Wu Y, Ozcan A (2019) Resolution enhancement in scanning electron microscopy using deep learning. Sci Rep 9(1):1–710.1038/s41598-019-48444-2 ↗
34. Roels J, Vernaillen F, Kremer A, Gonçalves A, Aelterman J, Luong HQ, Goossens B, Philips W, Lippens S, Saeys Y (2020) An interactive ImageJ plugin for semi-automated image denoising in electron microscopy. Nat Commun 11(1):1–1310.1038/s41467-020-14529-0 ↗
35. Zhang C, Han R, Zhang AR, Voyles PM (2020) Denoising atomic resolution 4d scanning transmission electron microscopy data with tensor singular value decomposition. Ultramicroscopy 219:11312310.1016/j.ultramic.2020.113123 ↗
36. Zeltmann S, Minor A, Ophus C (2020) Denoising of sparse three-and four-dimensional hyperspectral electron microscopy data using a total variational method. Microsc Microanal 26(S2):1724–172610.1017/S1431927620019121 ↗
37. Mohan S, Manzorro R, Vincent JL, Tang B, Sheth DY, Simoncelli E, Matteson DS, Crozier PA, Fernandez-Granda C (2022) Deep denoising for scientific discovery: a case study in electron microscopy. IEEE Trans Comput Imaging 8:585–59710.1109/TCI.2022.3176536 ↗
38. Thermo Fisher Scientific (2019) Thermo fisher scientific xtra library for amira, avizo, and pergeos software. https://xtras.amira-avizo.com/xtras/bse-sem-denoiser
39. Chaloner K, Verdinelli I (1995) Bayesian experimental design: a review. Stat Sci 10:273–30410.1214/ss/1177009939 ↗
40. Chernoff H (1959) Sequential design of experiments. Ann Math Stat 30(3):755–77010.1214/aoms/1177706205 ↗
41. Cohn DA, Ghahramani Z, Jordan MI (1996) Active learning with statistical models. J Artif Intell Res 4:129–14510.1613/jair.295 ↗