Digital Discovery
@digital-discovery.rsc.org
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A new #GoldOA journal from @roysocchem.bsky.social, meeting the trend towards greater automation and data-driven scientific techniques head-on. Led by EiC Alan Aspuru-Guzik 🌐 Website: rsc.li/digitaldiscovery-journal Published by @rsc.org
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digital-discovery.rsc.org
In honour of the 2025 #NobelPrize in Chemistry, we’ve curated a collection of impactful articles from across RSC journals on metal–organic frameworks (MOFs) 🏆 Free to read until the end of November 👉 pubs.rsc.org/en/jour...
digital-discovery.rsc.org
We're pleased to support the upcoming Deep Matters: Foundations conference on foundation models in materials science. Participants will be invited to an upcoming themed collection on large language models for scientific research.

Find out more and register:

tldr-group.github.io/deep-matters/
Deep Matters: Foundations — Conference
Deep Matters: Foundations conference — About, dates, venue, registration, speakers, organizers, program, travel, and more.
tldr-group.github.io
digital-discovery.rsc.org
🚨 New article out! Discover how AI-driven molecular representation learning is transforming drug discovery and materials design.
From 3D models to hybrid learning, explore the our latest article 👉doi.org/10.1039/D5DD...
#DigitalDiscovery #AI #Research
digital-discovery.rsc.org
Congrats to Sara Tanovic (@ox.ac.uk), winner of the poster prize at the 8th RSC-CICAG / RSC-BMCS AI in Chemistry meeting with her poster “How much chemistry can retrosynthesis models learn?” 🎉
Exciting work at the intersection of AI + chemistry!

#AIinChemistry #DigitalDiscovery
digital-discovery.rsc.org
Yee Chit Wong of @uni-of-warwick.bsky.social has won the Digital Discovery and @pccp.rsc.org poster prize at the Materials and Molecular Modelling Hub Conference, for "First-Principles Defect and Migration Barrier Studies of Correlated Oxides with Machine Learning Perspectives". Congratulations!
digital-discovery.rsc.org
AI meets nanoparticle design! CCBO smartly hits size targets in polymer synthesis, beating traditional methods and expert guesses all with minimal data. Discover how this can reshape materials science.
👉 doi.org/10.1039/D5DD...
#Nanotech #AI
digital-discovery.rsc.org
New in Digital Discovery:
ML + molecular dynamics used to design self-healing vitrimers with high Tg—before lab work begins.
📖 doi.org/10.1039/D5DD...
#MaterialsScience #ML #Vitrimers #DigitalDiscovery
digital-discovery.rsc.org
New in Digital Discovery: A review on how flow chemistry enhances high-throughput screening—overcoming key limitations and expanding the discovery space.
📖 doi.org/10.1039/D5DD...
#HTS #FlowChem #Automation
digital-discovery.rsc.org
The editors of Digital Discovery wish all of the participants at the upcoming 8th Artificial Intelligence in Chemistry Symposium an interesting and exciting meeting! The journal is proud to sponsor a poster prize for this year's conference. Find out more: www.rscbmcs.org/even...
A banner with the event details.
Reposted by Digital Discovery
dobrautz.bsky.social
Excited to see our work featured by Digital Discovery!
Tired of quantum noise ruining your chemistry sims?
Our new MREM method brings multireference insight to error mitigation—boosting accuracy for strongly correlated molecules on NISQ hardware.
Proud of this collaboration with @rahmlab.bsky.social
digital-discovery.rsc.org
Tired of quantum noise ruining your chemistry simulations? Our new MREM method brings multireference insight to error mitigation, boosting accuracy for strongly correlated molecules on near-term quantum devices.
@rahmlab.bsky.social @dobrautz.bsky.social
Read the paper here: doi.org/10.1039/D5DD...
digital-discovery.rsc.org
Tired of quantum noise ruining your chemistry simulations? Our new MREM method brings multireference insight to error mitigation, boosting accuracy for strongly correlated molecules on near-term quantum devices.
@rahmlab.bsky.social @dobrautz.bsky.social
Read the paper here: doi.org/10.1039/D5DD...
Reposted by Digital Discovery
gloriusgroup.bsky.social
What a catch! 🎣

Huge congratulations to @boser-florian.bsky.social for winning the first place poster prize at this year’s @accelerationc.bsky.social Conference in Toronto awarded by @digital-discovery.rsc.org! 🥇

Thanks to the judges & organizers! #Accelerate2025

doi.org/10.1039/D4DD...
digital-discovery.rsc.org
Xu Chen receives a runner-up award from Digital Discovery for "Accelerated Design of Synthetic Microbiome for Sustainable Chemical Production from Organic Waste" at the 2025 Accelerate Conference. Dr Chen works with Prof. Lawson and Prof. Moosavi at U. Toronto. Please join us in congratulating Xu!
digital-discovery.rsc.org
Florian Boser (@boser-florian.bsky.social, @gloriusgroup.bsky.social) receives the best poster award from Digital Discovery at the 2025 Accelerate Conference for "Calibration-Free Quantification and Open Source Data Analysis for High-Throughput Reaction Screening". Join us in congratulating Florian!
A photograph of Florian Boser
digital-discovery.rsc.org
Dr Yuchen Wang of Kansas State University is the latest data reviewer to selected in our prize draw for the exclusive Digital Discovery mug.

Interested in becoming a data review for Digital Discovery? Find out more on our blog: blogs.rsc.org/dd/data-revi...
The Digital Discovery mug.
digital-discovery.rsc.org
Registration for the Materials and Molecular Modelling Hub conference closes soon, on 17 August! Don't miss your chance to participate. Digital Discovery and @pccp.rsc.org are proud to join other RSC journals in sponsoring prizes at this year's meeting.

Find out more:

thomasyoungcentre.or...
The MMM Hub logo
digital-discovery.rsc.org
Digital Discovery Issue 8 is online and #OpenAccess pubs.rsc.org/en/journals/...

Outside cover: Brandenburg et al.
Read: doi.org/10.1039/D5DD...

Inside cover: Haranczyk et al.
Read: doi.org/10.1039/D5DD...

Back cover: Dong, Wu, Lu, Wang et al.
Read: doi.org/10.1039/D5DD...
The front cover of Digital Discovery l issue 8. A robot arm in a Baeysian landscape The inside front cover of Digital Discovery issue 8. A robot arm lifts a sample from a pool of water The back cover of Digital Discovery issue 8. A translucent drug screening funnel containing a docked molecule, over a chip marked "Alpha-Pharm3D"
digital-discovery.rsc.org
In our latest featured article, Wang, Snurr et al. review the wide range of approaches to the use of generative AI in designing porous materials, and offer a perspective on incorporating these tools with experimental work. doi.org/10.1039/D5DD...
A graphical summary of the manuscript.
digital-discovery.rsc.org
Dr Krishna Kumar Mohbey (Central University of Rajasthan) has been selected from our panel of reviewers in large language models (LLMs) as the winner of an exclusive Digital Discovery mug!

Interested in reviewing LLM work for Digital Discovery? Find more details below: blogs.rsc.org/dd/llm-revie...
A banner inviting large language model experts to review for the journal.
digital-discovery.rsc.org
Digital Discovery is proud to support this year's @accelerationc.bsky.social Accelerate Conference, taking place August 11-14 in Toronto, Canada. The journal will be sponsoring prizes for the best posters! Online registration closes on 10 August. Find out more below. 2025.accelerateconf.ca/
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Create a materially better future at the 2025 Accelerate Conference in Toronto
2025.accelerateconf.ca
digital-discovery.rsc.org
We are pleased to feature a new article by Fitzner, Šošić, Hopp, and Brandenburg of Merck Group. The BayBE Bayesian Backend optimization platform is an open-source framework for BO in real-world industrial contexts. Read more in the open access paper: doi.org/10.1039/D5DD...
A robot arm over a bayesian landscape.
digital-discovery.rsc.org
Digital Discovery and @pccp.rsc.org are proud to join other RSC journals in sponsoring prizes at this year's MMM Hub Conference. The conference runs 15-18 September in at Keele University. Early bird registration closes 3 August - find out more at the link below:

thomasyoungcentre.or...
The MMM Hub logo
digital-discovery.rsc.org
New featured paper by Whitter Pothen and Clark (@chemnetworks.bsky.social): PIL-Net is a physics-informed machine learning model that predicts atomic multipole moments quickly and with low error, achieving state-of-the-art performance on the atomic octupole moment property. doi.org/10.1039/D5DD...
Depiction of the atomic charge distribution of C2H7NO with a graph convolution around a Carbon atom.