Archive for the ‘News’ Category

Research infographic – “RegioML: predicting the regioselectivity of electrophilic aromatic substitution reactions using machine learning”

An infographic describing the research in the paper at DOI 10.1039/D1DD00032B

We’re excited to share this new infographic about RegioML, work that was published in Digital Discovery issue 2. Read the entire open-access article at:

“Consideration of predicted small-molecule metabolites in computational toxicology”

Nicolai Ree, Andreas H. Göller and Jan H. Jensen, Digital Discovery, 2022, 1, 108–114, DOI:10.1039/D1DD00032B


Research infographic – “Consideration of predicted small-molecule metabolites in computational toxicology”

An infographic describing the paper "Consideration of predicted small-molecule metabolites in computational toxicology", DOI 10.1039/D1DD00018G

Discover more about this research in the open access article:

Consideration of predicted small-molecule metabolites in computational toxicology

Miriam Mathea, Johannes Kirchmair et al.Digital Discovery, 2022, 1, 158–172. DOI:10.1039/D1DD00018G

Research infographic – “Convergence acceleration in machine learning potentials for atomistic simulations”

An infographic describing the paper linked to in this post

Find out more in the open access article:

Convergence acceleration in machine learning potentials for atomistic simulations

Wissam A. Saidi et al.Digital Discovery, 2022, 1, 61–69. DOI:10.1039/D1DD00005E

Research infographic – “Sparse modeling for small data: case studies in controlled synthesis of 2D materials”

An infographic describing the paper linked to in the article

Find out more in the free-to-read open access article:

Sparse modeling for small data: case studies in controlled synthesis of 2D materials

Yuya Oaki et al., Digital Discovery, 2022, 1, 26–34. DOI:10.1039/D1DD00010A

Dr Matthew Addicoat wins the Digital Discovery data reviewer draw!

We’re excited to announce that Dr Matthew Addicoat of Nottingham Trent University has won the first exclusive Digital Discovery mug in our data reviewer prize draw!

Dr Addicoat has this to say about open data: “Data is important for so many reasons: For me the most obvious reasons are that sharing data allows faster progression by reuse of data and broadening collaboration. It also allows for errors to be found and fixed, which is increasingly important as science increasingly turns to data-driven.”

Thanks to Dr Addicoat and all our other data reviewers for their support! Find out more about becoming a data reviewer in our earlier blog post.

Become a Digital Discovery data reviewer

An abstract image of vials under red light

New data reviewers for Digital Discovery will be entered in a prize draw for an exclusive mug featuring the journal’s logo. The winner of the first mug has been announced, and further applicants will automatically be included in the next draw in summer 2022.

How to enter

Visit and follow the step-by-step instructions to sign up as reviewer.

Select Digital Discovery as the journal you would like to review for on the reviewer application form.

(If you are already a reviewer for the Royal Society of Chemistry, contact us and let us know you’d like to be highlighted as a data reviewer.)

Upon sending your email submission, you will be entered into our prize draw to win an exclusive Digital Discovery mug. The draw will be based on applications received by 14th of February 2022, however later data reviewer applications will be eligible for any future draws.

Digital Discovery data reviewers

The Royal Society of Chemistry believes 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.

As such, Digital Discovery expect that authors submit both their code and data to community-recognized data repositories or a general repository if no community resource is available, and submit a Data Availability Statement upon their article submission. 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.

During the peer review of Digital Discovery manuscripts, the Associate Editor solicits the expertise of at least two reviewers to assess the article and submit a report. A third data reviewer may also be consulted to assess and comment on the data provided. By becoming a data reviewer, you will be included in our data reviewer pool as a possible assessor of data and the submitted Data Availability Statements.

Find out more

Visit our Digital Discovery journal webpage

Learn about Digital Discovery’s data policies for submission

Find out more about being a reviewer for the Royal Society of Chemistry

Digital Discovery: Open for Submissions

Does your work hold the key to the next digital transformation?

Digital Discovery publishes top research at the intersection of chemistry, materials science and biotechnology. Blurring the barriers between computation and experimentation, we focus on the integration of digital and automation tools with science, putting data first to ensure reproducibility and faster progress.

This gold open access journal is now accepting submissions, and all article processing charges are currently waived.

Submit now

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Interdisciplinary research at the edge of current thought

Computational research and automation are key to accelerating all areas of science. If your work is driving digital transformation, in any area of chemistry or a related field, we want to hear from you.

In the words of our Editor-in-Chief:

“The future is what we want to capture in our journal. To all the peers and colleagues working in this space, this is going to be your home.”
Alán Aspuru-Guzik
University of Toronto, Canada

Explore our team of expert Associate Editors!


Best wishes

Royal Society of Chemistry

Digital Discovery: bringing research communities together

Digital Discovery: bringing research communities together

Digital Discovery will bring together chemistry, biology, materials & biomedical sciences, and physics to harness the incredible advances that can be made when challenges are tackled from a range of perspectives.

Digital Discovery is a gold open access journal that will chart the discovery of new chemicals, processes and biological systems through new tech development. The journal will complement the broad scope work published in PCCP (Physical Chemistry Chemical Physics).

Open for submissions mid-August 2021

Article processing charges are waived until mid-2024

Alán Aspuru-Guzik is the journal’s 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, 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 Digital Discovery to be the premier venue for papers related to this topic.”

To reach a future in which researchers make faster progress, knowledge is shared freely, and collaboration crosses boundaries, there must be more choice about where to publish open access.

Through consultation with active researchers in the community, the Royal Society of Chemistry is expanding our journal portfolio into rapidly growing areas to offer dedicated, open access homes for high quality, interdisciplinary research in these areas.

We hope you are as excited as we are about the launch of this new journal, and we invite you to sign up for the latest editorial board news, scope details and announcements, news and issue alerts.


With best wishes,

Royal Society of Chemistry