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Digital Discovery @digital-discovery.rsc.org · 7h

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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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

📢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

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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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

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

🚨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

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

🚨Digital Discovery Issue 7 is online now! pubs.rsc.org/dd/issu...🚨 On the Front Cover Ameni GHARZOUNI et al. present "GEOMIND: a hybrid generative artificial intelligence model for geopolymer design and optimization" 👉Read the full story here: doi.org/10.1039/d5dd...

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Digital Discovery @digital-discovery.rsc.org · 13/07/2026

TAS-AI is redefining autonomous neutron spectroscopy to accelerate quantum materials characterisation! ⚛️Framing spectroscopy as 3 tasks: detection, inference, and refinement ✨Find it here: doi.org/10.1039/d6dd... #automation #spectroscopy #agnosticdiscovery

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

💡Looking for a tool to calculate spectral overlap between molecular absorption spectra and reference light sources? Read about overlap-calculator, a practical tool for transparent spectral-compatibility analysis in data-driven optoelectronic materials research. 👉 doi.org/10.1039/d6dd...

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Digital Discovery @digital-discovery.rsc.org · 26/06/2026

Want to perform DFT calculations accurately and resource-effectively?🤔Researchers at STFC have developed an ML app to predict the appropriate k-point sampling in input files for single-point, bulk-phase DFT simulation with the Quantum Espresso DFT code. 🔗Read it here: doi.org/10.1039/D5DD...

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Digital Discovery @digital-discovery.rsc.org · 23/06/2026

📢New #RSCDigital article online now! Gradient-enhanced neural networks used as efficient surrogate models for parameter estimation, cutting computing costs by a factor of 200,000 to preserve sensitivity, accuracy and enable MBDoE frameworks with real-time automated platforms doi.org/10.1039/D5DD...

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Digital Discovery @digital-discovery.rsc.org · 22/06/2026

📢 Digital Discovery and RCE are sponsoring prizes at the 9th Machine Learning and AI in (Bio)Chemical Engineering Conference 2026! 🎉 Registration window closes 1 July 2026, so register now! 📍University of Cambridge, UK 📆 06 - 07 July 2026 🔗 www.mabc-cambridge.ai/ #RSCEng #RSCDigital #MABC2026

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Digital Discovery @digital-discovery.rsc.org · 19/06/2026

🌞Happy Friday - new article out now!🔗doi.org/10.1039/D6DD... Machine learning can identify patterns to make high-throughput predictions of the Michaelis constant. This work introduces a new approach, AS4Km, incorporating enzyme-substrate interface information by encoding the enzyme’s active site

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Digital Discovery @digital-discovery.rsc.org · 19/06/2026

🚨Issue 6 out now and #openaccess 🚨 pubs.rsc.org/en/jour... Explore AI-designed and -implemented control systems for scanning microscopy, meet “RobInHood” the fume hood-based robot chemist, consider a new Perspective on active learning workflows in materials science, and much more!

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Digital Discovery @digital-discovery.rsc.org · 19/06/2026

We're delighted to announce the winners of the best poster awards sponsored by Digital Discovery and Physical Chemistry Chemical Physics @pccp.rsc.org at this year's ScotChem Computational Chemistry Symposium:

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Chemical Science @chemicalscience.rsc.org · 17/06/2026

Our 2026 Chemical Science Lectureship Winner Alán Aspuru-Guzik @aspuru.bsky.social will be speaking at the Chemical Science Symposium on the 29-30th October! Further information on the event, as well as how to register or submit a poster abstract can be found here: rsc.li/chemscisymp2...

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Royal Society of Chemistry @rsc.org · 17/06/2026

We're excited to announce the winners of our 2026 RSC Prizes! More than 60 talented individuals and teams from around the globe are being celebrated today for their work on everything from solar energy and drug discovery to materials chemistry and AI. 👉 rsc.li/3SgSapw #RSCPrizes #ChemSky

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Digital Discovery @digital-discovery.rsc.org · 17/06/2026

We're delighted to announce the poster prize winners from the 18th International Congress on Quantum Chemistry. The awards, sponsored by @chemicalscience.rsc.org, Digital Discovery, and @pccp.rsc.org, go to:

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Digital Discovery @digital-discovery.rsc.org · 16/06/2026

T-REX is roaming #RSCDigital! 🦖 Kevlishvili and Dorabawila introduce a canonical, geometry-aware language for transition-metal complexes, opening new paths for generative design and machine learning in inorganic chemistry. 👉Read it now: doi.org/10.1039/D6DD... #GenerativeDesign #TMcomplexes

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Digital Discovery @digital-discovery.rsc.org · 16/06/2026

Digital Discovery is pleased to be sponsoring the RSC-BMCS Hot Topics online meeting on AI in Drug Discovery! The meeting will run on 3 November 2026, from 1300-1700 UK time. Registration is now open, find out more and sign up here: www.rscbmcs.org/events/hotto...

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Digital Discovery @digital-discovery.rsc.org · 12/06/2026

Congratulations Jan Gerit Brandenburg and team, winners of DigitalDiscovery’s Outstanding Early Career Research Award for “BayBE" Read the paper here doi.org/10.1039/D5DD... Find more about the winners and their work on our blog blogs.rsc.org/dd/oec... #EarlyCareerAward #DrugDiscovery #bayesian #RSC

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

🚨New HOT article presenting optimade-maker: a lightweight toolkit for taking raw atomistic structure and property data and generating OPTIMADE (Open Databases Integration for Materials Design)-compliant APIs ✨Read the Advance Article now: doi.org/10.1039/D6DD... #opendata #openscience

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