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Digital Discovery @digital-discovery.rsc.org · 30/09/2026

Catch up with the latest news from Digital Discovery in newsletter, available to read now our blog post below. Our next instalment includes new articles, themed collections, upcoming events, and much more. Sign up for newsletter emails: rsc.li/alerts blogs.rsc.org/dd/digital-d...

blogs.rsc.org

Digital Discovery October 2026 Newsletter – Digital Discovery Blog

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Digital Discovery @digital-discovery.rsc.org · 29/09/2026

Don't miss this! New research by Zarghami-Dehaghani et al. combines high-throughput molecular simulations and machine learning to identify promising covalent organic frameworks (COFs) for urea removal from water towards wearable artificial kidney technologies. Read it here: doi.org/10.1039/d6dd...

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Digital Discovery @digital-discovery.rsc.org · 24/09/2026

New #RSCDigital Perspective highlighting that sustainable machine learning requires not only more efficient algorithms, but also transparent reporting, reusable datasets and models, informed benchmarking, and resource-aware community practices. Full story 👉 doi.org/10.1039/D6DD...

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Reposted by Digital Discovery

Royal Society of Chemistry @rsc.org · 23/09/2026

We’re delighted to announce Professor Robert House as the winner of the 2026 EES Lectureship, which recognises exceptional emerging talent in energy science! Learn more 👉 rsc.li/47dQZeE @kebleoxford.bsky.social @ox.ac.uk @oxfordmaterials.bsky.social @raeng.org.uk #ChemSky

The image shows a promotional graphic for the Royal Society of Chemistry's Energy & Environmental Science 2026 EES lectureship winner. It features a person smiling, with an abstract geometric background. The highlighted text reads "Professor Robert House" in an orange box.

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Digital Discovery @digital-discovery.rsc.org · 21/09/2026

📢New #RSCDigital Advance Article available now! DOS2BandNet predicts unfolded band structures directly from DOS and direction-resolved diffraction spectra, enabling transferable spectral-to-band reconstruction across bulk, defect, and CDW systems. 👉 Read it here: doi.org/10.1039/d6dd...

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Digital Discovery @digital-discovery.rsc.org · 18/09/2026

On the Back Cover: Vyacheslav Bryantsev and colleagues demonstrate the potential of machine learning-driven simulations for modelling BeF₂ and other complex fluoride systems. 👉Read it now: doi.org/10.1039/d6dd... #machinelearningsimulation #machinelearninginteratomicpotential

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Digital Discovery @digital-discovery.rsc.org · 18/09/2026

The inside Front Cover features work from Solé-Daura, Mellot-Draznieks, et al. describing foundational rules for the rational design of frustrated Lewis pairs from a comprehensive database of intramolecular B/N-based systems 👉Find the details here: doi.org/10.1039/d6dd... #Lewispairs

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Digital Discovery @digital-discovery.rsc.org · 18/09/2026

On the Front Cover: Marrone and colleagues present a data-driven framework to model poly(hydroxybutyrate) accumulation in Synechocystis, integrating literature data, domain-informed feature engineering, and ensemble machine learning. 👉Get the full story: doi.org/10.1039/d6dd...

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Digital Discovery @digital-discovery.rsc.org · 18/09/2026

📢Issue 9 online and #openaccess Discovery data-driven advanced biomanufacturing, structure-activity relationships of frustrated Lewis pairs, machine learning potentials for BeF₂ property prediction, and much more! ✨ Want more #RSCDigital? The full issue is available now: pubs.rsc.org/dd/issu...

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Digital Discovery @digital-discovery.rsc.org · 18/09/2026

We're delighted to welcome Dr Vassiliki-Alexandra (Vanda) Glezakou to the Advisory Board of Digital Discovery. Dr Glezakou is a a Distinguished Scientist and Section Head of Chemical Transformations in Oak Ridge National Laboratory, Chemical Sciences Division. Read more blogs.rsc.org/dd/glezakou-...

A banner with Dr Glezakou's affiliation and photograph.

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Digital Discovery @digital-discovery.rsc.org · 17/09/2026

If you are attending the Festa, we invite you to join us. Simply walk into Room F on the 2nd floor of the venue. A limited number of free lunch boxes will be available on a first-come, first-served basis. We welcome attendees of all levels, and we look forward to seeing many of you there!

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Digital Discovery @digital-discovery.rsc.org · 17/09/2026

We are hosting a luncheon seminar during the CSJ Chemistry Festa on 20 October from 12:15 in Tokyo. Our Advisory Board Member Dr Seiji Takeda will discuss AI-driven materials discovery, and we'll introduce the RSC's new policy on the use of AI in publishing. onsite.gakkai-web.net/chemistry/pr...

onsite.gakkai-web.net

第16回CSJ化学フェスタ(2026)プログラム

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Reposted by Digital Discovery

RSC Japan @rscjapan.bsky.social · 16/09/2026

【Meet the Editor セミナー】 10月20日CSJ化学フェスタにおいて、ランチョンセミナー（2階F会場）を開催いたします。Digital Discoveryのアドバイザリーボードメンバーである武田征士博士（IBM Research）をお招きし、AI駆動型材料科学の最新動向についてご講演いただきます🤖 @digital-discovery.rsc.org また、出版におけるAI活用に関するRSCの最新ポリシーについてもご紹介いたします。学生の皆様は勿論、研究者や教員の皆様のご参加も歓迎いたします👇 onsite.gakkai-web.net/chemistry/pr...

2026年10月20日CSJフェスタにて、ランチョンセミナーMeet the editorを開催いたします。

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Digital Discovery @digital-discovery.rsc.org · 15/09/2026

We're pleased to announce that Digital Discovery is sponsoring the 2027's Gordon Research Conference on Self-Driving Labs, "Integrating AI, Automation, and Experimental Science Across Domains". Check the web site for an update on the program in October. www.grc.org/self-driving...

grc.org

2027 Self-Driving Labs Conference GRC

The 2027 Gordon Research Conference on Self-Driving Labs will be held in Newry, Maine. Apply today to reserve your spot.

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Digital Discovery @digital-discovery.rsc.org · 14/09/2026

The winners are: Shyla Chowdhury (Texas Tech University) Joy Jerome (University of Kentucky) Imoleayo Olorunyolemi (North Carolina Agricultural and Technical State University) Jyotisman Rath (Purdue University) Congratulations! Our thanks also to all the speakers for their participation 2/2

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Digital Discovery @digital-discovery.rsc.org · 14/09/2026

We're pleased to announce the winners of the ACS Fall Graduate Student Symposium oral presnetation awards sponsored co-sponsored by Digital Discovery and RSC Advances! This year's symposium discussed Advancing Chemistry with AI and Emerging Technologies. 1/2

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Digital Discovery @digital-discovery.rsc.org · 07/09/2026

New HOT article in #RSCDigital🔥Introducing 'AUTOMAT', an LLM-based agent for materials-property prediction! Matteo Cobelli and Stefano Sanvito implement an autoresearch framework to the automated design of chemical-composition descriptors for materials property prediction.🔥doi.org/10.1039/d6dd...

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Digital Discovery @digital-discovery.rsc.org · 07/09/2026

The deadlines for RSC FIRST 2026: AI in Chemistry have now been extended! Don't miss your chance to join us in Xiamen on 19-21 November: Abstract Submission: 15 September 2026 Early-Bird Registration: 15 October 2026 Standard Registration: 15 November 2026 www.rscfirst.org.cn/en/web/index...

rscfirst.org.cn

RSC FIRST 2026: AI in Chemistry

Session Topics: Intelligent Computation, Experimental Digitalisation, AI for Synthetic Chemistry, AI for Energy Chemistry, AI for Electrochemistry

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Digital Discovery @digital-discovery.rsc.org · 03/09/2026

"Do humans and large language models agree on the quality of synthesis plans?" 🤖 This new #RSC Advance Article puts 17 expert chemists and 4 LLMs to the test evaluating the feasibility of 50 reactions to explore when and why they agree, or not. 👉 Get the full details now: doi.org/10.1039/d6dd...

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Digital Discovery @digital-discovery.rsc.org · 01/09/2026

📢We are sponsoring a poster prize at the RSC-CICAG Quantum Computing in Chemistry meeting! 🏅 #Submit now - poster abstract deadline 9 October 📍Burlington House, London, UK 🗓️Thursday, 19 November 2026 🔗registrations.hg3con... #quantumcomputing #conference #RSC RSC-CICAG

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Digital Discovery @digital-discovery.rsc.org · 31/08/2026

Can how we represent molecular structure enhance the success of materials design?✨From traditional approaches to modern #machinelearning embeddings, this #RSCDigital Review explores how advances in representation learning accelerate #materialsdiscovery. 👉 Read it here: doi.org/10.1039/d6dd...

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Digital Discovery @digital-discovery.rsc.org · 26/08/2026

Can AI accelerate the path from molecular design to drug discovery?✨A new review from Sahar N explores foundation models, generative design, and high-throughput computational workflows, highlighting opportunities and challenges for translation. 👉 Read it now: doi.org/10.1039/D6DD...

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Digital Discovery @digital-discovery.rsc.org · 24/08/2026

Did you miss this highly cited #RSCDigital article from 2025? Catch it now! "Democratizing self-driving labs: advances in low-cost 3D printing for laboratory automation" a review from S DOLOI and colleagues at NTU School of Materials Science and Engineering 👉Full article: doi.org/10.1039/d4dd...

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Digital Discovery @digital-discovery.rsc.org · 21/08/2026

Can AI automate colloidal packing simulations? ColPackAgent framework runs Monte Carlo simulations of colloidal packing by a Model Context Protocol tool server, operating interactively with human feedback, autonomously from end-to-end or in autoresearch mode 👉Get the details doi.org/10.1039/d6dd...

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Digital Discovery @digital-discovery.rsc.org · 18/08/2026

Looking for an accelerated framework for extrapolative #alloydiscovery? 🔎 By utilizing non-interacting electron density, P Ray et al. bypass costly #DFT calculations to achieve <2% error with <0.2% of dataset, enabling zero-shot transfer in HEAs. 👉 Read it here: doi.org/10.1039/d6dd...

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Digital Discovery @digital-discovery.rsc.org · 13/08/2026

✨The inside back cover highlights research article "Prediction of toxicity of chemicals using a novel quantum circuit with sign-alternated angle encoding" from Keunhong Jeong et al. ➡️Find it here: doi.org/10.1039/d6dd...

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Digital Discovery @digital-discovery.rsc.org · 13/08/2026

✨Back cover features Iseult Lynch, Andreas Afantitis, et al. introducing "MicroPlasticTox and EffectFactorCalc web applications: life cycle impact assessment of microplastic pollution across freshwater, marine and terrestrial ecosystems via the Enalos cloud platform" ➡️doi.org/10.1039/d6dd...

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Digital Discovery @digital-discovery.rsc.org · 13/08/2026

✨The inside front cover highlights the Perspective article on "Closed-loop discovery of energy materials empowered by artificial intelligence models" from Limin Li, Piao Ma, Hao Li, et al. ➡️Find it here: doi.org/10.1039/d6dd...

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Digital Discovery @digital-discovery.rsc.org · 13/08/2026

✨On the front cover: Soumendu Bagchi, Ayana Ghosh, Panchapakesan Ganesh et al. describe their work "Towards “on-demand” van der Waals epitaxy with adaptive ensemble sampling atomistic workflows" ➡️Read the full story: doi.org/10.1039/d6dd...

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Digital Discovery @digital-discovery.rsc.org · 13/08/2026

🚨Issue 8 online and #openaccess now! pubs.rsc.org/dd/issu... Research towards "on demand" van der Waals epitaxy, AI-powered closed-loop discovery of energy materials, tools for predicting chemicals' toxicity, web applications to support ecological impact assessments of microplastics, and more!

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Digital Discovery @digital-discovery.rsc.org · 12/08/2026

🔎Looking to compare methods for crystal structure prediction? New #RSCDigital article provides a systematic benchmark and quantitative comparison of eight crystal structure prediction approaches, from traditional methods to generative machine learning models. 👉Full story: doi.org/10.1039/d6dd...

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Digital Discovery @digital-discovery.rsc.org · 10/08/2026

Latest addition to 2026 Emerging Investigators collection from Li-Cheng Xu at the Shanghai Academy of Artificial Intelligence for Science CatEmb, a stereoelectronic-aware catalyst embedding learned through contrastive alignment of 2D and 3D molecular graph representations 🔗doi.org/10.1039/d6dd...

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Digital Discovery @digital-discovery.rsc.org · 06/08/2026

Exciting research from Sung Ho Jeon, Satish Nimse and colleagues at Hallym University, South Korea identifies Diphylin & Justicidin B show promise against influenza! 🌿 AI modeling reveals they target a conserved viral protein (RdRp) ➡️Read the full story: doi.org/10.1039/d6dd...

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Digital Discovery @digital-discovery.rsc.org · 05/08/2026

Interested in understanding how artificial intelligence can support the drug discovery process? Don't miss the RSC BMCS Hot Topics online meeting on "AI in Drug Discovery" taking place 1300-1700 UTC on 3 November 2026. Find out more and register here: www.rscbmcs.org/events/hotto...

rscbmcs.org

BMCS Hot Topics: AI in Drug Discovery 2026 - RSC BMCS

We organise international conferences that ensure the cross fertilisation of ideas amongst experts in our field

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Digital Discovery @digital-discovery.rsc.org · 04/08/2026

Looking for "on-demand" epitaxy of van der Waals stacked moiré devices?✨Target a moiré twist angle. Let the AI find how to grow it. 🪴The autonomous workflow hits custom MoS₂ bilayer targets in under 20 iterations using HPC-driven Bayesian ensemble sampling. 👉Full story: doi.org/10.1039/d6dd...

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Digital Discovery @digital-discovery.rsc.org · 30/07/2026

Introducing "CrystalCV: a computer vision system for analysis of crystallization experiments" Nicholas Sandor and Makhsud Saidaminov @uvic.ca present an accessible, Python-based computer vision system for monitoring crystallization processes with three insightful case studies doi.org/10.1039/d6dd...

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Digital Discovery @digital-discovery.rsc.org · 29/07/2026

Our new Digital Discovery themed collection on ‘Quantum Computing for Chemistry, Material Science and Biotechnology’ has now been published online! Read this collection at the link below: blogs.rsc.org/dd/ddquant25/

A banner with the collection name and Guest Editor details.

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Digital Discovery @digital-discovery.rsc.org · 27/07/2026

Catch the latest addition to our themed collection for AI in Drug Discovery research presented at #ICANN2025 👇 "Interpreting graph neural networks with Myerson values for cheminformatics approaches" from researchers @uni-muenster.de and @ox.ac.uk ✨Read the full story here: doi.org/10.1039/D5DD...

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Chemical Science @chemicalscience.rsc.org · 24/07/2026

There is less than one month left to submit your poster abstract for this year's Chemical Science symposium! Abstract submission closes on 20th August - we hope to see you in October for two days of talks and discussions on digital chemistry! Further information here: rsc.li/chemscisymp2026

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Digital Discovery @digital-discovery.rsc.org · 23/07/2026

🌡️Looking for high-throughput characterisation at high temperatures? Cordaro et al. present the design of an original furnace for in situ #XRD and #XRF analysis under the controlled temperatures and atmospheres of 100 mm combinatorial materials libraries. Full details: doi.org/10.1039/d6dd...

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Digital Discovery @digital-discovery.rsc.org · 22/07/2026

Catch up on the latest news from Digital Discovery in the journal newsletter, available on our blog at the link below. Sign up to receive new issues by email at rsc.li/alerts blogs.rsc.org/dd/july-2026...

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Digital Discovery @digital-discovery.rsc.org · 21/07/2026

What is the value of human oversight in AI-augmented science research? Renan Leonel da Silva et al. share their opinion on the interplay between artificial intelligence (AI) and human oversight in modern laboratories in this #RSCDigital Advance Article. 🔬 👉Read it all here: doi.org/10.1039/d6dd...

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Digital Discovery @digital-discovery.rsc.org · 17/07/2026

N M Anoop Krishnan is an Associate Professor in the Department of Civil and Environmental Engineering at Indian Institute of Technology, Delhi with a joint appointment in the Yardi School of Artificial Intelligence.

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Digital Discovery @digital-discovery.rsc.org · 17/07/2026

Indra Priyadarsini is a Research Scientist at IBM Research – Tokyo, where she focuses on developing models and algorithms for foundation models in materials discovery.

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Digital Discovery @digital-discovery.rsc.org · 17/07/2026

Melodie Christensen 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.

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Digital Discovery @digital-discovery.rsc.org · 17/07/2026

We're pleased to introduce you to three new Associate Editors who have joined Editorial Board of Digital Discovery this year. Find out more about these and all of our board members on our updated and expanded web site: www.rsc.org/publishing/j...

rsc.org

Digital Discovery editor-in-chief, editorial boards & staff

Meet the editor-in-chief, editorial board, advisors, and journal staff supporting the Digital Discovery journal.

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Digital Discovery @digital-discovery.rsc.org · 16/07/2026

All our cover articles and more are #openaccess and free to read on the Digital Discovery #RSCDigital#RSCDigital website: pubs.rsc.org/dd/issu...

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Digital Discovery @digital-discovery.rsc.org · 16/07/2026

🚨Digital Discovery Issue 7 is online now! pubs.rsc.org/dd/issu...🚨 The inside back cover comes from Lily Robertson et al. Argonne National Laboratory with a Perspective on "Navigating the path to autonomy: real-world lessons from an air-free self-driving laboratory" 👉doi.org/10.1039/d6dd...

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Digital Discovery @digital-discovery.rsc.org · 16/07/2026

🚨Digital Discovery Issue 7 is online now! pubs.rsc.org/dd/issu...🚨 Our back cover highlights research from Ilia Kevlishvili and Devmin Dorabawila on "Taming T-REX: a canonical language for geometry-aware generative design of transition-metal complexes" 👉Find it here: doi.org/10.1039/d6dd...

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Digital Discovery @digital-discovery.rsc.org · 16/07/2026

🚨Digital Discovery Issue 7 is online now! pubs.rsc.org/dd/issu...🚨 The inside front cover features "Meta-learning linear models for molecular property prediction" from Yulia Pimonova and colleagues at Los Alamos National Laboratory 👉Read more about it now: doi.org/10.1039/d5dd...

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