Digital Discovery Blog

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 Univ

ersity, 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.

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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.

With the increasing application of large language models (LLMs) in automation and data analysis, Digital Discovery is looking for experts in LLMs to act as peer reviewers. If you would like to take part, please follow the instructions below. Reviewers who have registered their interest will be entered into a prize draw to win an exclusive Digital Discovery mug in March of 2025!

If you have authored or reviewed for us previously, you can log in to your account at https://mc.manuscriptcentral.com/dd and update the “Research Interests” section of your profile to mention “LLMs”, and/or “large language models”. If you don’t currently have an account you can sign up at https://rsc.li/become-a-reviewer, and then complete your Research Interests once the process is complete.

If LLMs are not one of your areas of expertise, but you would be interested in reviewing other papers for Digital Discovery, please let us know, and update your research interests and keywords as mentioned above. We are also interested in recruiting reviewers to assess authors’ datasets and codes – please see this link for more information.

If you have a colleague who is an expert in LLMs, or who would be interested in reviewing for Digital Discovery in general, please feel free to pass this information to them!

We’re excited to announce that Prof Arnaud Demortière, an expert in energy materials and advanced microscopy techniques, is joining our Advisory Board for Digital Discovery. His background and  research will be a great addition to our board.

Prof Demortière has had a distinguished career, with a PhD from the Sorbonne University in Paris and five years of postdoctoral research at Argonne National Laboratory in Chicago. Since 2015, he has been conducting research at the CNRS in France, focusing on understanding the dynamics of Li-ion battery materials. His work primarily involves multi-scale and multimodal techniques, including in situ/operando methods like TEM (transmission electron microscopy) and X-ray techniques.

In addition to his research, Prof Demortière has been leading efforts to incorporate machine learning and deep learning into analysing experimental data, especially in image processing and computer vision. He also co-founded the startup PreDeeption, which focuses on predicting battery life, and he was awarded the CNRS Innovation RISE prize for this achievement.

Join Us in LinkedIn to welcome Prof Arnaud Demortière to the team!

Digital Discovery is an international gold open-access journal. Sign up now to get updates on all articles as they are published on Twitter, LinkedIn, and in our e-alerts.

We are thrilled to announce that Dr Matthias Degroote, a leading expert in quantum chemistry and quantum computing, has joined the editorial board of Digital Discovery. Dr Degroote’s experience and research in the application of quantum computers in drug design will bring great insights and much needed expertise to our journal.

Dr Matthias Degroote is currently investigating the application of quantum computers in drug design at Boehringer Ingelheim. His expertise spans both classical and quantum computing approaches to the quantum many-body problem.

Matthias earned his PhD in physics from Ghent University, where his research focused on Green’s functions. His academic journey continued with postdoctoral research in method development at Ghent University and Rice University. Since 2018, his research has concentrated on the field of quantum computing. He has held prestigious postdoctoral positions at both Harvard University and the University of Toronto.

Dr Degroote’s work at the intersection of quantum computing and drug design is pioneering. By leveraging quantum computers, he aims to revolutionize the drug design process, making it more efficient and effective. His unique approach and innovative research are expected to bring fresh perspectives to Digital Discovery, enhancing the quality and scope of our publications.

We invite the scientific community to join us in welcoming Dr Matthias Degroote to the editorial board of Digital Discovery. His expertise will significantly contribute to our mission of publishing cutting-edge research in digital and computational sciences.

We look forward to your contributions in quantum computing and beyond and to the exciting developments that lie ahead with Dr Degroote on board!

Digital Discovery is an international gold open-access journal. Sign up now to get updates on all articles as they are published on Twitter, LinkedIn, and in our e-alerts.

We’re pleased to announce that a new themed collection from Digital Discovery has now been published online.

Read the collection

The AI for Accelerated Materials Design (AI4Mat) workshop at NeurIPS 2023 featured many of the ongoing major research themes in materials design, synthesis, and characterization by bringing together an international interdisciplinary community of researchers and enthusiasts. The AI4Mat 2023 organizing committee and the editors of Digital Discovery have curated a selection of research papers drawn from some of the most exciting and high-quality paper submissions from the workshop. We are pleased to share these papers, and a perspective on the workshop as a whole, in this themed collection.

You can find the line-up of the collection below. All articles in Digital Discovery are open access and free to read.

Editorial

Perspective on AI for Accelerated Materials Design at the AI4Mat-2023 Workshop at NeurIPS 2023
Santiago Miret, N. M. Anoop Krishnan, Benjamin Sanchez-Lengeling, Marta Skreta, Vineeth Venugopal and Jennifer N. Wei
Digital Discovery, 2024, 3, DOI: 10.1039/D4DD90010C

Communications

Discovery of novel reticular materials for carbon dioxide capture using GFlowNets
Flaviu Cipcigan, Jonathan Booth, Rodrigo Neumann Barros Ferreira, Carine Ribeiro dos Santos and Mathias Steiner
Digital Discovery, 2024, 3, 449–455, DOI: 10.1039/D4DD00020J

A message passing neural network for predicting dipole moment dependent core electron excitation spectra
Kiyou Shibata and Teruyasu Mizoguchi
Digital Discovery, 2024, 3, 649–653, DOI: 10.1039/D4DD00021H

Papers

Connectivity optimized nested line graph networks for crystal structures
Robin Ruff, Patrick Reiser, Jan Stühmer and Pascal Friederich
Digital Discovery, 2024, 3, 594–601, DOI: 10.1039/D4DD00018H

Learning conditional policies for crystal design using offline reinforcement learning
Prashant Govindarajan, Santiago Miret, Jarrid Rector-Brooks, Mariano Phielipp, Janarthanan Rajendran and Sarath Chandar
Digital Discovery, 2024, 3, 769–785, DOI: 10.1039/D4DD00024B

EGraFFBench: evaluation of equivariant graph neural network force fields for atomistic simulations
Vaibhav Bihani, Sajid Mannan, Utkarsh Pratiush, Tao Du, Zhimin Chen, Santiago Miret, Matthieu Micoulaut, Morten M. Smedskjaer, Sayan Ranu and N. M. Anoop Krishnan
Digital Discovery, 2024, 3, 759–768, DOI: 10.1039/D4DD00027G

Gotta be SAFE: a new framework for molecular design
Emmanuel Noutahi, Cristian Gabellini, Michael Craig, Jonathan S. C. Lim and Prudencio Tossou
Digital Discovery, 2024, 3, 796–704, DOI: 10.1039/D4DD00019F

Reconstructing the materials tetrahedron: challenges in materials information extraction
Kausik Hira, Mohd Zaki, Dhruvil Sheth, Mausam and N. M. Anoop Krishnan
Digital Discovery, 2024, 3, 1021–1037, DOI: 10.1039/D4DD00032C

Towards equilibrium molecular conformation generation with GFlowNets
Alexandra Volokhova, Michał Koziarski, Alex Hernández-García, Cheng-Hao Liu, Santiago Miret, Pablo Lemos, Luca Thiede, Zichao Yan, Alán Aspuru-Guzik and Yoshua Bengio
Digital Discovery, 2024, 3, 1038–1047, DOI: 10.1039/D4DD00023D

CoDBench: a critical evaluation of data-driven models for continuous dynamical systems
Priyanshu Burark, Karn Tiwari, Meer Mehran Rashid, Prathosh A. P. and N. M. Anoop Krishnan
Digital Discovery, 2024, 3, DOI: 10.1039/D4DD00028E

We hope you enjoy this new themed collection from Digital Discovery.