Digital Discovery Blog

As we enter the last quarter of 2025, we are excited to share our latest updates from Digital Discovery with the community.

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Latest News

Digital Discovery has introduced a new article type, Commit, for incremental improvements to articles previously published in the journal. This could include improved hardware designs, new features in software, or expanded datasets. Find out more in our Editorial at DOI: 10.1039/D4DD90053G, read the first Commit in DOI: 10.1039/D5DD00089K, and contact the Editorial Office at digitaldiscovery-rsc@rsc.org with your questions or comments.

Jan Weinreich and Daniel Probst have received the Digital Discovery Outstanding Early Career Researcher Award 2025 for their paper “Learning on compressed molecular representations”. Their work uses string compression to predict molecular properties, with performance competitive to state-of-the-art graph neural networks. Our congratulations to the winners! Find out more about the winners and their work in our blog post.

Research Spotlight

We were delighted to feature a manuscript by Omar M. Yaghi et al. on the journal’s cover on the same day that Professor Yaghi received a Nobel Prize for his work on metal-organic frameworks. Read our October front cover article here: “Comparison of LLMs in extracting synthesis conditions and generating Q&A datasets for metal–organic frameworks”.

Data-driven accelerated science depends on well-organised, accessible datasets. In “A FAIR research data infrastructure for high-throughput digital chemistry”, Cousty et al. discuss the research data infrastructure of SwissCat+, which transforms experimental metadata in to RDF graphs using an ontology-driven semantic model.

We’re pleased to share the first article from our collaboration with the AI in Drug Discovery workshop at ICANN 2025: “MARCUS: molecular annotation and recognition for curating unravelled structures”.  This web-based tool from Steinbeck et al. provides a human-in-the-loop approach to extracting and curating data from the natural product literature. Access MARCUS at https://marcus.decimer.ai/.

Digital Discovery in the Community

We were proud to offer our support to a number of events and awards in the busy 2025 conference season. Our congratulations to all of the winners!

We were pleased to again sponsor a prize for the best talk at the Machine Learning and AI in Bio(Chemical) Engineering Conference, won by Calvin Yu (University of Bristol, UK). Our colleagues at Molecular Systems Design & Engineering also sponsored the award for best poster, won by ZhengJie Liew (University of Cambridge, UK).

Our partnership with the Accelerate Conference continues, with prizes for best posters to Florian Boser (Universität Münster, Germany), Xu Chen (University of Toronto, Canada) and Joy-Lynn Kobti (University of Windsor, Canada). We look forward to inviting all of the presenters at the meeting to contribute to a themed collection in the journal in the near future.

Finally, our new Deputy Editor Alexander Whiteside presented the People’s Prize sponsored by Digital Discovery at the 8th Artificial Intelligence in Chemistry Symposium, and was pleased to meet the winner, Sara Tanovic (University of Oxford, UK).

Editorial Board

The journal held its annual Editorial Board meeting online in October, shaping its strategy for 2026 and discussing our successes and challenges throughout the preceding year. We were pleased to welcome three new Associate Editors to the Board:

Prof. Milad Abolhasani of North Carolina State University, United States provides his expertise on self-driving labs. Prof. Abolhasani is the ALCOA Professor, a University Faculty Scholar, and the Director of the Graduate Program in the Department of Chemical and Biomolecular Engineering at North Carolina State University. He also serves as the Director of Accelerated Technologies within NC State’s Integrative Sciences Initiative.

Prof. Xin Hong of Zhejiang University, China contributes knowledge on the intersection of synthetic chemistry and data science. Prof. Hong is a tenured Associate Professor in the Department of Chemistry at Zhejiang University, and research focuses on understanding reaction mechanisms and structure–performance relationships in molecular synthesis, with a particular interest in integrating mechanistic insight with data-driven modelling.

Dr Melodie Christiansen from Merck & Co., Inc., United States, offers insights bridging chemistry, automation, and data science. Prof. Christiansen serves as Director of Data-Rich Experimentation in Process Research & Development Enabling Technologies at Merck & Co., Inc., leading the development and deployment of AI-driven automation technologies that accelerate pharmaceutical process research.

We also bid farewell to Editorial Board member Dr Linda Hung of the Toyota Research Institute, United States, whose term as an Associate Editor ends this year. Her insights and support of the journal from the outset were essential to its present success, and we wish her well in her future endeavours.

Collections

In addition to our upcoming themed collection with the Accelerate Conference 2025, Digital Discovery will feature contributions from the second international symposium on High-Throughput Catalysis Design, in a joint collection with Reaction Chemistry & Engineering and Catalysis Science and Technology. We look forward to working with the participants in due course. Follow the journal on social media or watch out for our next newsletter for information on our planned call for papers on Large Language Models, and the publication of our collection on Quantum Computing.

Upcoming Events

Executive Editor Anna Rulka will be representing Digital Discovery at this year’s Pacifichem symposium in Honolulu, Hawaii, on 15-20 December 2025. This year’s meeting features sessions organised by our Editor-in-Chief Alán Aspuru-Guzik and Associate Editor Yousung Jung. We look forward to meeting you there!

Stay Connected

Postdoc or early career researcher? Interested in building your peer review experience and helping improve open data at Digital Discovery? Consider becoming a data reviewer. Find out more on our blog post.

Follow us on LinkedIn and Bluesky for new articles and the latest news from Digital Discovery and related journals at the Royal Society of Chemistry.

We are thrilled to announce the winners of the Outstanding Early Career Researcher Award 20245: Daniel Probst and Jan Weinreich, recognized for their innovative paper published in Digital Discovery, “Learning on compressed molecular representations“

In their work, Daniel and Jan present MolZip, a simple yet powerful method that leverages string compression to predict molecular properties. By compressing concatenated SMILES and protein sequences, MolZip competes impressively with more complex graph-based methods outperforming 9 out of 10 state-of-the-art graph neural networks in predicting protein-ligand binding affinities.

Their approach is a compelling reminder that elegant, data-efficient solutions can still hold their ground even in the era of sophisticated machine learning models.

About the winners:
Daniel Probst received his PhD in Chemistry and Molecular Sciences from the University of Bern. After research roles at IBM and EPFL, he is now a tenure-track assistant professor at Wageningen University, focusing on sustainable machine learning applications in biology and chemistry.

Jan Weinreich specializes in machine learning for chemistry and materials science. He develops scalable algorithms for molecular property prediction and is co-founder of Chembricks AI, a company building AI platforms for materials discovery.

“Winning this prize is really cool and was a great surprise, especially for an article in one of my favourite journals. Of course, it is, as it is always the case, the contributions of scientific collectives rather than single groups or individuals that make a paper happen.”

– Daniel Probst

“We are truly honoured to receive the Outstanding Early Career Researcher Award from Digital Discovery. This recognition means a great deal to us. We hope that our work on compressed molecular representations will be of some use to the community to build AI models in chemistry that do not require huge computational resources but give quite competitive accuracy. Even with powerful GPUs at hand – sometimes being able to quickly build ML models can be helpful to “debug” data pipelines and test if allocating more attention/compute to a more “sophisticated” AI architecture”

– Jan Weinreich

🔗 Read the winner’s paper here!

Digital Discovery is pleased to support the SusML Workshop 2025!

The rising demand for sustainable machine learning (ML)-assisted solutions to technological and societal challenges has driven significant research and development efforts in materials science and computational chemistry. Despite notable progress, challenges remain in developing Efficient, Accurate, Scalable, and Transferable (EAST) methodologies that minimize energy consumption and data storage while creating robust ML models. The SusML workshop (https://susml.net) aims to bring together renowned scientists and emerging junior researchers pioneering advancements at the intersection of materials science, chemistry, and ML. The workshop will focus on fostering dynamic discussions and generating innovative ideas for developing EAST methodologies—a critical element for sustainable exploration (both directly and inversely) of the chemical space encompassing molecules and materials.

Deadline: Applications and abstract submissions will be accepted until June 15, 2025. See details at https://susml.net/#Application

Venue: Max Planck Institute for the Physics of Complex Systems, Dresden, Germany.

Invited speakers

• David Balcells (University of Oslo)
• Ganna Gryn’ova (University of Birmingham)
• Anatole von Lilienfeld (University of Toronto)
• Hanna Türk (École Polytechnique Fédérale de Lausanne)
• Anton Bochkarev (Ruhr-Universität Bochum)
• Veronika Juraskova (University of Oxford)
• Volker Deringer (University of Oxford)
• Jacqueline Cole (University of Cambridge)
• Johannes Margraf (Universität Bayreuth)
• Luca Ghiringhelli (Friedrich-Alexander-Universität)
• Rico Friedrich (Technische Universität Dresden)
• Janine George (Bundesanstalt für Materialforschung und -prüfung)
• Thorben Frank (Technische Universität Berlin)
• Adrian Ehrenhofer (Technische Universität Dresden)

Organizers

• Leonardo Medrano Sandonas (Technische Universität Dresden)
• Mariana Rossi (MPI for the Structure and Dynamics of Matter)
• Alexandre Tkatchenko (University of Luxembourg)
• Milica Todorović (University of Turku)
• Gianaurelio Cuniberti (Technische Universität Dresden)

Contact: susml@tu-dresden.de

We are pleased to announce that Dr Xin Hong, Associate Professor in the Department of Chemistry at Zhejiang University, has joined Digital Discovery as an Associate Editor.

Dr Hong is internationally recognised for his work at the intersection of synthetic chemistry and data science. He received his Ph.D. from UCLA in 2014 under the guidance of Prof. K. N. Houk, and continued as a postdoctoral researcher at Stanford University with Prof. Jens K. Nørskov.

His research centres on uncovering reaction mechanisms and structure–performance relationships in molecular synthesis. His group is particularly focused on integrating mechanistic understanding with data-driven approaches — including the development of chemically interpretable molecular graph models and transfer learning methods to overcome small-data limitations in organic chemistry.

These innovations have enabled practical progress in areas such as enantioselective cross-coupling and C–H activation, providing new tools for advancing digital chemistry.

“I’m thrilled to join the Editorial Board and look forward to supporting the community in embracing the transformation of chemistry in the era of AI.”

We’re proud to welcome Dr Hong to the Digital Discovery team and look forward to the contributions he’ll bring to the journal and wider community.

Follow us on LinkedIn for more Digital Discovery updates!

Digital Discovery is an international gold open-access journal. Join a community committed to impactful research and collaboration. Submit your article now Sign up now to get updates on all articles as they are published on Twitter, LinkedIn, and in our e-alerts.

We are delighted to announce a call for papers celebrating the UNESCO International Year of Quantum Science and Technology 2025. This collection across a selection of our materials, nanoscience, physical chemistry and interdisciplinary journals is now open for submissions.

The submission deadline is 1 October 2025.

For this broad collection of articles celebrating Quantum Science and Technology we encourage contributions on topics including, but not limited to:

• New quantum mechanical computational chemistry methods
  • Focusing on new methods to provide expanded variability (customization) to programs and algorithms applied to molecular and materials discovery.
• Studies on materials and nanostructures which exploit quantum effects
  • The engineering and investigation of materials and nanostructures that exploit QM effects. The collection seeks papers that offer insights into the understanding of Quantum effects or mechanistic insights rather than routine experimental studies that focus on material / device performance.
• Cross-disciplinary studies looking at quantum effects in molecular systems
  • Studies that bridge chemistry with adjacent disciplines to understand electronic and fundamental effects such as quantum dot cellular automata.
• Applications of quantum computing in chemistry
  • The design of new quantum algorithms, and application of existing algorithms, in the calculation, prediction and design of atomic, molecular, and materials properties.

This collection will be hosted across the following journals.

Chemical Science, Chemical Communications, RSC Applied Interfaces and RSC Advances

Digital Discovery and Physical Chemistry Chemical Physics

Materials Horizons, Journal Materials Chemistry A, Journal Materials Chemistry B, Journal Materials Chemistry C, and Materials Advances,

Nanoscale Horizons, Nanoscale and Nanoscale Advances

We hope you will accept our invitation to contribute to this collection. If you are interested, please contact us at journals@rsc.org and let us know which journal you would like to contribute to. If you have any questions, we would be delighted to send you more information. If you are unsure which journal would be the most suitable for your work or would like to check a topic’s suitability for a journal, we would be happy to help.

Publishing open access with RSC journals unlocks the full potential of your research – bringing increased visibility, wider readership and higher citation potential to your work. As a not-for-profit organisation serving the chemical sciences community we ensure that our article processing charge (APC) remains the most competitive of major publishers. More details can be found here. You can also use our journal finder tool to check if your institution currently has an agreement with the RSC that may entitle you to a discount or fully cover the APC.

Articles will be added to the collection as soon as they are accepted, and promotion of the collection is scheduled for the end of 2025. Please mention the collection name “Quantum Science and Technology” when you submit your manuscript. Please note that all submissions will undergo peer-review in the usual manner and must comply with each journal’s usual journal scope and standards.

We’re pleased to announce that Dr Milad Abolhasani has joined our editorial team as a new Associate Editor.

Dr. Abolhasani is an expert in autonomous chemical experimentation and currently serves as ALCOA Professor, University Faculty Scholar, and Director of the Graduate Program in Chemical and Biomolecular Engineering at North Carolina State University. He also plays a key role in NC State’s Integrative Sciences Initiative as Director of Accelerated Technologies.

His research focuses on self-driving labs—automated microfluidic platforms for accelerated discovery and manufacturing of advanced materials and molecules. Dr. Abolhasani’s work has received international recognition, including the NSF CAREER Award, AIChE Catalysis & Reaction Engineering Early Career Investigator Award, and the Dreyfus Award for Machine Learning in the Chemical Sciences & Engineering.

We’re thrilled to welcome Dr Abolhasani to our editorial team and look forward to his expertise and insight in Digital Discovery.

Join us in welcoming Milad on LinkedIn!

Digital Discovery is an international gold open-access journal. Join a community committed to impactful research and collaboration. Submit your article now Sign up now to get updates on all articles as they are published on Twitter, LinkedIn, and in our e-alerts.

Digital Discovery is delighted to welcome papers for its latest themed collection on Quantum Computing in Chemistry, Material Science and Biotechnology themed collection of Digital Discovery, led by Dr Matthias Degroote (Boehringer Ingelheim Quantum Lab), Prof. Joonho Lee (Harvard University) and Dr Pauline Ollitrault (QC Ware Corp.). If you do not directly work in this field, please do feel free to forward this email to any of your colleagues that might be interested in contributing to this themed collection.

Contributions are welcome in both theory for and applications of quantum computers in chemistry, material science and biotechnology. We would especially like to encourage manuscripts that expand the current area of applicability of quantum computers and introduce innovative ways to discover, characterize and produce new molecules. We will consider near-term and fault-tolerant algorithms as well as improvements over current algorithms and entirely new workflows.

We encourage submissions on topics including, but by no means limited to:

• Synergies between classical and quantum computers that leverage the strengths of both.
• Use of machine learning and data to bring down the cost of quantum computation.
• Tailored algorithms for specific subsets of chemical systems or types of interaction.
• Prediction of chemical properties with data that can efficiently be extracted from a quantum computer.

The deadline for submissions 11 August 2025.

If you would like to contribute to this collection, please let us know by email at digitaldiscovery-rsc@rsc.org, and we will set up a submission link for you to contribute your article.

Promotion of the collection is scheduled for promotion in late 2025, with articles published online as soon as they’re accepted. Authors are welcome to submit original research in the form of a Communication or Full Paper. Authors who would like to contribute a Review article should contact the Editorial office with their proposal. The Editorial Office reserves the right to check suitability of submissions for both the journal and the scope of the collection, and inclusion of accepted articles in the final themed collection is not guaranteed.

You can find out more detailed information about our journal scope and our valued editorial board members on our website. If you have any questions about the journal or the collection, please contact us at the above address.

We are pleased to announce the appointment of six new members to the Digital Discovery advisory board!

We are pleased to announce the expansion of our Advisory Board to include researchers with extensive industry experience. This strategic addition brings valuable perspectives and expertise from the forefront of industry innovations, ensuring that our work remains at the cutting edge of both academic and practical applications.

Meet the New Advisory Board Members:

• Dr Jehad Abed (FAIR, Meta): Researcher focused on autonomous laboratories, clean energy materials, and the application of machine learning to solve energy challenges.
• Dr Matteo Aldeghi (Bayer Research and Innovation Center): Director of Machine Learning Research, focusing on the application of digital tools to pharmaceutical R&D.
• Dr Jan Gerit Brandenburg (Merck KGaA Darmstadt): Director for Digital Chemistry, specializing in AI-driven research and computational simulations for molecular and materials science.
• Dr Kenichi Shimmei (Sekisui Chemical): Head of Informatics Technology Center, integrating Materials Informatics (MI) into R&D processes and leading laboratory automation initiatives.
• Dr Seiji Takeda (IBM Research): Research Scientist and manager, developing AI frameworks and fostering collaborations across academia and industry.

By incorporating industry professionals into our Advisory Board, we aim to strengthen the collaboration between academia and industry, and enhance the relevance of the research published in Digital Discovery.

Join Us in LinkedIn to welcome our new experts in the field to the team!

Digital Discovery is an international gold open-access journal. Join a community committed to impactful research and collaboration. Submit your article now Sign up now to get updates on all articles as they are published on Twitter, LinkedIn, and in our e-alerts.