Special Issue "Computational Nanomaterials Design: Databases, Machine Learning, Artificial Intelligence, and Big Data Analysis"

A special issue of Nanomaterials (ISSN 2079-4991). This special issue belongs to the section "Theory and Simulation of Nanostructures".

Deadline for manuscript submissions: 25 December 2022 | Viewed by 888

Special Issue Editors

Dr. Bakhtiyor Rasulev
E-Mail Website
Guest Editor
Department of Coatings and Polymeric Materials, North Dakota State University, Fargo, ND 58108, USA
Interests: cheminformatics; computational nanosciences; materials informatics
Special Issues, Collections and Topics in MDPI journals
Dr. Aliuska Duardo-Sanchez
E-Mail Website
Guest Editor
Researcher Chair in Law & The Human Genome Research Group, PANELFIT H2020 Project Manager & EDC Board Coordinator, Europe Commission. Lecturer Criminal Law, Faculty of Law, University of The Basque Country UPV/EHU, Leioa (Great Bilbao), Biscay, Basque Country, Spain
Interests: data protection; bioethics; criminal law; legal informatics; social network analysis
Special Issues, Collections and Topics in MDPI journals

Special Issue Information

Dear Colleagues,

Large data sets of experimental outcomes are being obtained by nanomaterials researches. These data sets contain important information to extract useful knowledge towards the design of new optimal and safer nanomaterials with optimal properties and low toxicity. In this sense, the application of new Machine Learning (ML), Artificial Intelligence (AI), and Bid Data Analysis methods is emerging as a very active field in Nanomaterials design. These kind of analysis may be applied to all classes of nanomaterials, from classic metal oxide nanoparticles, to fullerenes, nanotubes, graphenes, quantum dots, viral or protein nanoparticles, topological materials, etc. In consequence, the applications could range from drug delivery, biomedical engineering materials, tissue engineering, fuel industry, computing, etc.

However, many of these data sets are dispersed on the literature, and consequently have not been properly curated, are not automatically available for retrieval and analysis, and then have not been properly explored with modern data analysis methods. In this sense, two years ago we organized a preliminary special issue entitled: Experimental Nanosciences, Computational Chemistry, and Data Analysis, Nanomaterials (ISSN 2079-4991), 2017. This previous issue covered some of these aspects: https://www.mdpi.com/journal/nanomaterials/special_issues/Experimental_nanosciences.However, in the last years many new experimental studies have bee reported and new data analysis computational methods have been reported. Consequently, we propose to launch a new Special Issue focuses not only of experimental methods for the acquisition of data in nanotechnology but also in the development of computational databases, big data analysis methods, new software for prediction of the properties and safety (nanotoxicity) of nanomaterials, etc.

In addition, the compilation, manipulation, and analysis of all these data about nanomaterials implies the consideration of ethical and legal issues. This is specifically relevant for the case of biological assays of nanomaterials to be used in Biomedical Engineering and Personalized medicine. Consequently, this issue pretends to deal also with legal issues related to the computational analysis of nanomaterials and biological data, such as those regulated in GDPR, OECD, REACH, and other regulations related.

Last but not the least, this issue will be linked also to MOL2NET-05, International Conference Series, ISSN: 2624-5078, MDPI SciForum, Basel, Switzerland, 2019. The conference has its HQs in University of Basque Country (UPV/EHU) and is supported by professors/researchers worldwide many of them with experience in either Nanomaterials, Computational, Biomedical, and/or Legal Sciences, the mani topics related to this issue. More specifically, the conference is supported by researchers from Ikerbasque: Basque Foundation for Sciences, Harvard Medicine School, UNC Chapel Hill, EMBL-EBI United Kingdom, North Dakota State University (NDSU), CNAM Paris, Miami Dade College (MDC), University of Coruña (UDC), etc. It also involves the USEDAT: USA-Europe Data Analysis Training School, focused on training students worldwide in data analysis, with an emphasis in cheminformatics, nanomaterials, biomedical engineering, etc. The members of the committee have also guest edited other Special Issues in multiple MDPI journals. Please see the link of the conference: https://mol2net-05.sciforum.net/. The conference attract >100 communications, >10 workshops, >300 authors, worldwide every year. In this sense, we especially encourage submissions of papers from colleagues worldwide to the conference (short communications) and subsequent submission of complete versions (full papers) to the present special issue.

Prof. Dr. Humbert González-Díaz
Prof. Bakhtiyor Rasulev
Dr. Aliuska Duardo-Sanchez
Guest Editors

Manuscript Submission Information

Manuscripts should be submitted online at www.mdpi.com by registering and logging in to this website. Once you are registered, click here to go to the submission form. Manuscripts can be submitted until the deadline. All submissions that pass pre-check are peer-reviewed. Accepted papers will be published continuously in the journal (as soon as accepted) and will be listed together on the special issue website. Research articles, review articles as well as short communications are invited. For planned papers, a title and short abstract (about 100 words) can be sent to the Editorial Office for announcement on this website.

Submitted manuscripts should not have been published previously, nor be under consideration for publication elsewhere (except conference proceedings papers). All manuscripts are thoroughly refereed through a single-blind peer-review process. A guide for authors and other relevant information for submission of manuscripts is available on the Instructions for Authors page. Nanomaterials is an international peer-reviewed open access semimonthly journal published by MDPI.

Please visit the Instructions for Authors page before submitting a manuscript. The Article Processing Charge (APC) for publication in this open access journal is 2400 CHF (Swiss Francs). Submitted papers should be well formatted and use good English. Authors may use MDPI's English editing service prior to publication or during author revisions.


  • nanomaterials
  • nanoparticles
  • nanotoxicity
  • computational nanosciences
  • data analysis
  • machine learning
  • databases

Published Papers

This special issue is now open for submission.
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