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Time to first decision (all decisions): 46 days**
Time to first decision (peer-reviewed only): 55 days***
Editor-in-Chief: Alán Aspuru-Guzik
A new forum for data-driven approaches to scientific discoveries
The quickly developing trend towards automation and machine learning suggests that these are key to accelerating all areas of science.
Digital Discovery is an open access journal that publishes both theoretical and experimental research at the intersection of chemistry, materials science and biotechnology. We focus on the development and application of machine learning, AI and automation tools to unravel scientific problems, and we put data first to ensure reproducibility and faster progress for everyone.
Chemists, biologists, engineers, physicists – if your work is driving digital transformation, you are home.
Hear from our Editor-in-Chief
I am excited to be Editor-in-Chief of Digital Discovery. In its pages, we aim to capture the top research at the intersection of chemistry, materials science and biotechnology with topics related to machine learning and high-throughput computational and experimental screening in order to accelerate the process of scientific discovery. The "digital transformation" of the chemical industry is a huge driver for the twenty-first century and we want this journal to be the premier venue for papers related to this topic.
Access all areas
Digital Discovery is gold open access with APCs waived until mid-2024, giving maximum exposure to research that benefits multiple disciplines and accelerates understanding
Data comes first
We welcome all datasets, and support a FAIR approach to build a comprehensive, holistic view of experimentation that allows digital tools to thrive and communities to collaborate
Actively seeking innovation
We like to err on the side of creativity, pushing boundaries not only in what we publish but how we publish it – think transparent peer review and tools for fast submission
Dynamic and global
Our editorial board are experts in handling papers that exist at the edge of current thought, welcoming computational and experimental research and emphasising reproducibility
Digital Discovery welcomes both experimental and computational work on all topics related to the acceleration of discovery such as screening, robotics, databases and advanced data analytics, broadly defined, but anchored in chemistry.
Specific topics for this journal
Artificial intelligence and data science methodologies for chemical, materials science, biochemical, biomedical or biophysical sciences
- Computer-assisted retrosynthesis
- Generative models for scientific design
- Machine learning classification and regression models
- Modern molecular, materials, and biological representations
- Molecular, Materials and Chemo- and Bio-informatics
- Methods for Bayesian optimization and design of experiments
- Advances and applications of interpretable models
- Image recognition
- Natural language processing
- Literature mining tools
Advanced data workflows for materials, chemical, biological, and biomedical sciences
- Data provenance tools
- Computational workflow engines
- Experimental control software
- Ontologies for science
- Advances in robotics for science
Novel experimental automation for chemistry, biochemical, biomedical, and materials science
- New robotic setups
- New automated sensors and analytical workflows
- Novel synthetic methodologies and workflows that enable higher throughput
- High-throughput computational science
- Studies where large families of electronic structure or molecular simulations are analyzed for use in experimental and automated applications
Papers at the interface of chemistry and other sciences that involve the following topics
- Directed or accelerated evolution
- DNA Encoded Library Technology or novel chemical library technologies
- Blockchain-enabled science
Papers that will not be considered are in the areas of low-throughput structural or mechanistic studies using computational chemistry, QM/MM studies of biochemical mechanisms at low throughput, traditional analysis of molecular dynamics trajectory simulations to understand biological conformations, reports or comparisons of electronic structure methods that do not involve machine learning, interpretations of chemical bonding models, and quantum dynamics and spectroscopy simulations at low throughput.
See who's on the team
Meet Digital Discovery's Editor-in-Chief and board members.
Abigail Doyle, University of California Los Angeles, USA
Pablo Carbonell, Polytechnic University of Valencia (UPV), Spain
Ian Foster, University of Chicago, USA
Cecilia Clementi, Freie Universität Berlin, Germany
Heather Kulik, MIT, USA
Shuye Ping Ong, University of California San Diego, USA
Silvana Botti, Friedrich Schiller University Jena, Germany
Ola Engkvist, AstraZeneca and Chalmers University of Technology, Sweden
Marwin Segler, Microsoft, Germany
Jan Jensen, University of Copenhagen, Denmark
Berend Smit, EPFL, Switzerland
Conor Coley, MIT, USA
Koji Tsuda, The University of Tokyo, Japan
Alexandre Tkatchenko, University of Luxembourg, Luxembourg
Isao Tanaka, Kyoto University, Japan
Juan Alegre, CSIC, Spain
Anna Rulka, Executive Editor ORCID 0000-0002-3236-9801
Audra Taylor, Deputy Editor
Viktoria Titmus, Editorial Production Manager
Shwetha Krishna, Assistant Editor
Michael Whitelaw, Assistant Editor
Alexander Whiteside, Assistant Editor ORCID 0000-0002-1743-1531
Samantha Campos, Editorial Assistant
Brittany Hanlon, Publishing Assistant
Neil Hammond, Publisher ORCID: 0000-0001-6390-8874
Transparent peer review policy
To support increased transparency, we offer authors the option to publish the peer review history alongside their article. Reviewers are anonymous unless they choose to sign their report.
Find out more about our transparent peer review policy.
There are no submission charges for Digital Discovery, and no article processing charges until mid-2024. As part of the submission process, authors will be asked to agree to the Digital Discovery open access terms & conditions.
We offer Digital Discovery authors a choice of two Creative Commons licences: CC BY or CC BY NC. Publication under these licences means that authors retain copyright of their article, but users are allowed to read, download, copy, distribute, print, search, or link to the full texts of articles, or use them for any other lawful purpose, without asking prior permission from the publisher or the author. Read our open access statement for further information.
All published articles are deposited with LOCKSS, CLOCKSS, Portico and the British Library for archiving.
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Digital Discovery publishes:
- Full papers
- Tutorial Reviews
Our Communication format is ideally suited to short studies - which can be preliminary in nature - that are of such importance that they require accelerated publication.
Communications must contain original and highly significant work whose interest to the Digital Discovery readership and high novelty warrants rapid publication. Authors should supply with their submission a justification of why the work merits urgent publication as a Communication. Referees will be asked to judge the work on these grounds.
Communications are given high visibility within the journal as they are published at the front of an issue. Communications will not normally exceed the length of four printed journal pages.
Full papers must represent a significant development in the particular field, and are judged according to originality, quality of scientific content and contribution to existing knowledge. Authors are encouraged to emphasise the importance and potential impact of the research presented. Although there is no page limit for Full papers, appropriateness of length to content will be taken into consideration.
Reviews & Perspectives
Reviews and Perspectives must be high quality, authoritative, state-of-the-art accounts of the selected research field. They should be timely and add to the existing literature, rather than duplicate existing articles, and should be of general interest to the journal's wide readership.
All Reviews and Perspectives undergo rigorous peer review, in the same way as regular research papers.
Reviews report a detailed, balanced and authoritative current account of the existing state of knowledge on a particular facet of within the field. Reviews may be shorter summaries highlighting important recent developments, or more detailed, balanced accounts, of the selected research field. Simple literature surveys will not be accepted for publication. Reviews should not contain unpublished original research.
Perspectives present an authoritative state-of-the-art account of a research field. A Perspective may take the form of a personal account of research, or a critical analysis of a topic of current interest. In either form, some new unpublished research may be included.
Opinions are short, personal viewpoints on a topic of current interest to the community. They can be speculative in nature, and provided that they are not defamatory to the work of others, can be controversial and stimulate counter-opinion. They should contain rigorous, evidence-backed scientific justification, and bring significant and valuable insights to the field.
Opinions are typically three to four pages in length and are published by invitation of the Digital Discovery Editorial Board or Editorial Office. Authors interested in submitting an opinion should contact the Editorial Office at DigitalDiscoveryfirstname.lastname@example.org. Opinions undergo a rigorous and full peer review procedure, in the same way as Full Papers.
Comments and Replies are a medium for the discussion and exchange of scientific opinions between authors and readers concerning material published in Digital Discovery.
For publication, a Comment should present an alternative analysis of and/or new insight into the previously published material. Any Reply should further the discussion presented in the original article and the Comment. Comments and Replies that contain any form of personal attack are not suitable for publication.
Comments that are acceptable for publication will be forwarded to the authors of the work being discussed, and these authors will be given the opportunity to submit a Reply. The Comment and Reply will both be subject to rigorous peer review in consultation with the journal’s Editorial Board where appropriate. The Comment and Reply will be published together.
Tutorial reviews should provide an introduction and overview of an important topic of relevance to the journal readership. The topic should provide a good introduction to the development of a subject, its current state and indications of future directions the field is expected to take. These reviews can describe the use of modern software tools (such as AI systems and/or hardware control systems) or open hardware designs for chemical synthesis and/or characterization. Tutorial reviews can be aimed at audiences ranging from graduate students to faculty. Tutorial reviews should not contain unpublished original research.
For general guidance on preparing an article please visit our Prepare your article page, the content of which is relevant to all our journals.
To learn more about the Royal Society of Chemistry's policies and processes, including licensing, peer review and formatting, please refer to our Resources for authors page.
Find out more about the RSC’s general guidance for best practice and reproducibility of experimental data.
To learn about the journal-specific data requirements for submission please read the section below.Data requirements for submission
We at the Royal Society of Chemistry believe that where possible, all data associated with the research in a manuscript should be Findable, Accessible, Interoperable, and Reusable (FAIR), enabling other researchers to replicate and build on that research. Authors are expected to submit both their code and data supporting their manuscript to community-recognized data repositories or a general repository if no community resource is available. Referees have to be able to access code and data during the peer-review process, and public release should be coordinated with the publication of the manuscript.
All research articles submitted to Digital Discovery must be accompanied by a data availability statement (DAS) which provides information about where data, software and code supporting the results reported in a published article can be found (more information can be found in the ‘Data availability statement’ section below).
If authors are unable to publicly share their code and data due to employer policies or previous arrangements they still need to release as much data and tools as possible (datasets, analysis scripts, etc.) and detail the reasons for the omission of other resources in the data availability statement. The reasons for restrictions on data and code sharing will be assessed by the editor at submission who reserves the right to reject the manuscript if these conditions are excessively prohibitive.
Under any circumstances, all supporting data and code must be made available to editors and peer reviewers at the time of submission for the purposes of evaluating the manuscript.
Data availability statements
In order to maintain high standards of transparency, research reproducibility, and to promote the reuse of new findings a data availability statement (DAS) is required to be submitted alongside all articles. The DAS should include, where applicable, links to code and datasets which have been analysed or generated during the study and shared in an external data repository. This section should list the database, accession number, DOI, URL or any other relevant details. In case of code deposition, the exact version and date of access to a repository have to be described for future reproducibility. If deposited in a public repository associated codes and datasets are required to be formally cited in the reference section of an article.
A DAS can provide information about the data presented in an article (e.g. in Figures or Tables) and provide a reason if code or data is not available to access. If supporting data or code have been included in the article’s electronic supplementary information (ESI), this should also be stated here.
A DAS is required to be submitted alongside all manuscripts as an accompanying file. It will be published as part of the articles accepted for publication and can be found by readers following the Conclusions section of the paper.
Examples of data availability statements which can be used are shown below:
- The code for [description] can be found at [URL] with [DOI – if available]. The version of the code employed for this study is version XXXX.
- Data and processing scripts for this paper, including [description of data types] are available at [name of repository] at [URL – format https://doi.org/DOI].
- This study was carried out using publicly available data from [name of repository] at [URL] with [accession number].
- Alternatively: The code, analysis scripts, and datasets supporting this article have been uploaded as part of the supplementary material.
- The data analysis scripts of this paper are available in the interactive notebook X [Example, Google Collab].
- As this is a [Review/Perspective article], no primary research results, data, software or code have been included.
The following statement is not acceptable: “Data are available upon request from the authors".
Choosing a repository
The Royal Society of Chemistry supports the TRUST principles for digital repositories - Transparency, Responsibility, User focus, Sustainability and Technology - for repository selection and strongly encourages the use of repositories offering persistent identifiers, such as DOIs, for deposited datasets. These help make robust connections between datasets and papers, e.g. via the inclusion of a Data Availability Statement.
The following websites may help for searching and selecting subject specific repositories.
Software / code can be deposited in the repositories listed below:
- GitHub Please also consider archiving code in combination with a repository that can issue a DOI. For example: https://guides.github.com/activities/citable-code/
- Code Ocean
Where subject specific or institutional/funder repositories are not available, authors may wish to choose a general repository, such as:
Dryad Digital Repository - Fees apply
figshare - Fees apply
Harvard Dataverse - Contact repository for datasets over 1 TB
Open Science Framework - Free of charge
Science Data Bank - Free of charge
Zenodo - Donations towards sustainability encouraged
Peer Review and Editorial Process
One of our editorial missions is to maintain high standards of reliability and reproducibility of the findings that we publish, and this includes computational models. The code and/or data central to the main findings of the study once deposited or shared confidentially with reviewers are being reviewed to ensure their reproducibility and reusability. On Digital Discovery we invite a data reviewer (in addition to the regular two reviewers) who verifies that the code is functional and reproduces the reported findings. They also check if the data and/or code are appropriately presented and documented.
Digital Discovery follows a single-anonymised peer review process, with manuscripts handled by a team of internationally recognised associate editors, all practising scientists in the field. It consists of the following stages:
- Phase 1: Your manuscript is initially assessed by an associate editor.
- Phase 2: The associate editor solicits the expertise of at least two reviewers to assess your article and submit a report. A third data reviewer may also be consulted to assess and comment on the code and/or data provided.
- Phase 3: The associate editor handling your manuscript makes a decision based on the reviewer reports received. In the event that no clear decision can be made, another reviewer will be consulted.
Please refer to our processes and policies for full details including our appeals procedure.
Digital Discovery authors, editors, reviewers and published works are required to uphold the Royal Society of Chemistry’s ethical standards. The Royal Society of Chemistry is a member of Committee on Publication Ethics (COPE) and our ethical standards follow COPE’s core practices and best practice guidelines. In cases where these guidelines are breached or appear to be so, the Royal Society of Chemistry will consult with COPE.
When a study involves the use of live animals or human subjects, authors must include in the 'methods/experimental' section of the manuscript a statement that all experiments were performed in compliance with the author’s institute’s policy on animal use and ethics; where possible, details of compliance with national or international laws or guidelines should be included. The statement must name the institutional/local ethics committee which has approved the study; where possible, the approval or case number should be provided. A statement that informed consent was obtained for any experimentation with human subjects is required. Reviewers may be asked to comment specifically on any cases in which concerns arise.
For further guidance on author responsibilities and code of conduct, which apply to Digital Discovery and to all manuscripts submitted to Royal Society of Chemistry journals, please visit our author hub.
Digital Discovery occasionally publishes themed collections, guest edited by members of the community. All submissions to our themed collection undergo an initial assessment by the journal's associate editors and subsequent peer review as per the usual standards of RSC journals.
Digital Discovery is fully gold open access – articles can be downloaded free from the website with no barriers to access.
Online only: ISSN 2635-098X
Copyright is retained by authors when an open access licence is accepted, as with our standard licence to publish agreement. Full and accurate attribution to the original author is required for any re-use of the work. Find out more about copyright, licences and re-use permission.
Get email alerts about Digital Discovery Journal
For the latest editorial board news, scope details and announcements, sign up for news and issue alerts by using the form below. For any other queries, please get in touch using the Editorial Office contact details on this page.
**The median time from submission to first decision including manuscripts rejected without peer review from the previous calendar year
***The median time from submission to first decision for peer-reviewed manuscripts rejected from the previous calendar year
- The Executive Editor