Digital Discovery
@digital-discovery.rsc.org
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
🌐 Website: rsc.li/digitaldiscovery-journal Published by @rsc.org
What if ML models could learn physics, not just patterns?
This study by Fleck, Niels, et al., from the University of Stuttgart outlines a neural net with built-in entropy scaling predicts shear viscosity across wide T–P ranges, learning its own reference functions.
👉 https://bit.ly/4r55ydu
This study by Fleck, Niels, et al., from the University of Stuttgart outlines a neural net with built-in entropy scaling predicts shear viscosity across wide T–P ranges, learning its own reference functions.
👉 https://bit.ly/4r55ydu
November 18, 2025 at 7:17 AM
What if ML models could learn physics, not just patterns?
This study by Fleck, Niels, et al., from the University of Stuttgart outlines a neural net with built-in entropy scaling predicts shear viscosity across wide T–P ranges, learning its own reference functions.
👉 https://bit.ly/4r55ydu
This study by Fleck, Niels, et al., from the University of Stuttgart outlines a neural net with built-in entropy scaling predicts shear viscosity across wide T–P ranges, learning its own reference functions.
👉 https://bit.ly/4r55ydu
An automated sol–gel workflow for SiO₂ links precursor chemistry to nanostructure, accelerating discovery for separations, catalysis & drug delivery by Lilo D Pozzo from the University of Washington
👉 doi.org/10.1039/D5DD...
👉 doi.org/10.1039/D5DD...
November 5, 2025 at 10:09 AM
An automated sol–gel workflow for SiO₂ links precursor chemistry to nanostructure, accelerating discovery for separations, catalysis & drug delivery by Lilo D Pozzo from the University of Washington
👉 doi.org/10.1039/D5DD...
👉 doi.org/10.1039/D5DD...
New advance article!
📄 Beyond training data: how elemental features enhance ML-based formation energy predictions by Madhavi et al., @pennstateuniv.bsky.social
Element features boost GNNs trained on QM data enabling strong generalization.
👉 doi.org/10.1039/D5DD...
📄 Beyond training data: how elemental features enhance ML-based formation energy predictions by Madhavi et al., @pennstateuniv.bsky.social
Element features boost GNNs trained on QM data enabling strong generalization.
👉 doi.org/10.1039/D5DD...
October 28, 2025 at 3:08 PM
New advance article!
📄 Beyond training data: how elemental features enhance ML-based formation energy predictions by Madhavi et al., @pennstateuniv.bsky.social
Element features boost GNNs trained on QM data enabling strong generalization.
👉 doi.org/10.1039/D5DD...
📄 Beyond training data: how elemental features enhance ML-based formation energy predictions by Madhavi et al., @pennstateuniv.bsky.social
Element features boost GNNs trained on QM data enabling strong generalization.
👉 doi.org/10.1039/D5DD...
🚨A new QM/MM MD workflow + ML analysis reveals reaction coordinates in supramolecular catalysts as sequences of motions.
Read the full paper by @podewitzlab.bsky.social et al., from TU Wien
👉doi.org/10.1039/D5DD...
Read the full paper by @podewitzlab.bsky.social et al., from TU Wien
👉doi.org/10.1039/D5DD...
October 20, 2025 at 11:43 AM
🚨A new QM/MM MD workflow + ML analysis reveals reaction coordinates in supramolecular catalysts as sequences of motions.
Read the full paper by @podewitzlab.bsky.social et al., from TU Wien
👉doi.org/10.1039/D5DD...
Read the full paper by @podewitzlab.bsky.social et al., from TU Wien
👉doi.org/10.1039/D5DD...
Fresh advance article on MEMOS, an AI framework, rapidly designs molecular emitters with unmatched color purity, by Wang, Zhang, Duan, Zhou et al., from @tsinghuauniversity.bsky.social
Read the full paper here 👉doi.org/10.1039/D5DD...
Read the full paper here 👉doi.org/10.1039/D5DD...
October 15, 2025 at 3:49 PM
Fresh advance article on MEMOS, an AI framework, rapidly designs molecular emitters with unmatched color purity, by Wang, Zhang, Duan, Zhou et al., from @tsinghuauniversity.bsky.social
Read the full paper here 👉doi.org/10.1039/D5DD...
Read the full paper here 👉doi.org/10.1039/D5DD...
This is your last chance to register for the Uncertainty quantification in atomistic modelling!
📍 CECAM-HQ-EPFL, Lausanne, Switzerland
📝 Registration deadline: October 24, 2025
🔗 www.cecam.org/worksh...
📍 CECAM-HQ-EPFL, Lausanne, Switzerland
📝 Registration deadline: October 24, 2025
🔗 www.cecam.org/worksh...
October 13, 2025 at 3:13 PM
This is your last chance to register for the Uncertainty quantification in atomistic modelling!
📍 CECAM-HQ-EPFL, Lausanne, Switzerland
📝 Registration deadline: October 24, 2025
🔗 www.cecam.org/worksh...
📍 CECAM-HQ-EPFL, Lausanne, Switzerland
📝 Registration deadline: October 24, 2025
🔗 www.cecam.org/worksh...
🚨 Digital Discovery Issue 10 is out now!
Includes a new article by Nobel laureate Omar Yaghi et al.:
"Comparison of LLMs in extracting synthesis conditions and generating Q&A datasets for MOFs" 🧠
🔗 Read the issue: pubs.rsc.org/en/jour...
#DigitalDiscovery #OmarYaghi #LLMs #MOFs #Research #AI
Includes a new article by Nobel laureate Omar Yaghi et al.:
"Comparison of LLMs in extracting synthesis conditions and generating Q&A datasets for MOFs" 🧠
🔗 Read the issue: pubs.rsc.org/en/jour...
#DigitalDiscovery #OmarYaghi #LLMs #MOFs #Research #AI
October 9, 2025 at 10:08 AM
🚨 Digital Discovery Issue 10 is out now!
Includes a new article by Nobel laureate Omar Yaghi et al.:
"Comparison of LLMs in extracting synthesis conditions and generating Q&A datasets for MOFs" 🧠
🔗 Read the issue: pubs.rsc.org/en/jour...
#DigitalDiscovery #OmarYaghi #LLMs #MOFs #Research #AI
Includes a new article by Nobel laureate Omar Yaghi et al.:
"Comparison of LLMs in extracting synthesis conditions and generating Q&A datasets for MOFs" 🧠
🔗 Read the issue: pubs.rsc.org/en/jour...
#DigitalDiscovery #OmarYaghi #LLMs #MOFs #Research #AI
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...
October 8, 2025 at 2:14 PM
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...
🚨 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
From 3D models to hybrid learning, explore the our latest article 👉doi.org/10.1039/D5DD...
#DigitalDiscovery #AI #Research
October 1, 2025 at 11:51 AM
🚨 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
From 3D models to hybrid learning, explore the our latest article 👉doi.org/10.1039/D5DD...
#DigitalDiscovery #AI #Research
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
Exciting work at the intersection of AI + chemistry!
#AIinChemistry #DigitalDiscovery
September 30, 2025 at 5:01 PM
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
Exciting work at the intersection of AI + chemistry!
#AIinChemistry #DigitalDiscovery
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
👉 doi.org/10.1039/D5DD...
#Nanotech #AI
September 24, 2025 at 12:24 PM
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
👉 doi.org/10.1039/D5DD...
#Nanotech #AI
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
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
September 16, 2025 at 6:46 PM
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
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
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
📖 doi.org/10.1039/D5DD...
#HTS #FlowChem #Automation
September 10, 2025 at 8:02 AM
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
📖 doi.org/10.1039/D5DD...
#HTS #FlowChem #Automation
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...
September 8, 2025 at 11:00 AM
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...
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...
@rahmlab.bsky.social @dobrautz.bsky.social
Read the paper here: doi.org/10.1039/D5DD...
September 3, 2025 at 5:02 PM
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...
@rahmlab.bsky.social @dobrautz.bsky.social
Read the paper here: doi.org/10.1039/D5DD...
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!
August 19, 2025 at 12:30 PM
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!
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...
Interested in becoming a data review for Digital Discovery? Find out more on our blog: blogs.rsc.org/dd/data-revi...
August 18, 2025 at 3:21 PM
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...
Interested in becoming a data review for Digital Discovery? Find out more on our blog: blogs.rsc.org/dd/data-revi...
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...
Find out more:
thomasyoungcentre.or...
August 11, 2025 at 1:00 PM
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...
Find out more:
thomasyoungcentre.or...
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...
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...
August 6, 2025 at 3:16 PM
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...
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...
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...
August 1, 2025 at 11:45 AM
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...
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...
Interested in reviewing LLM work for Digital Discovery? Find more details below: blogs.rsc.org/dd/llm-revie...
July 28, 2025 at 11:00 AM
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...
Interested in reviewing LLM work for Digital Discovery? Find more details below: blogs.rsc.org/dd/llm-revie...
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...
July 23, 2025 at 7:50 AM
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...
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...
thomasyoungcentre.or...
July 22, 2025 at 1:00 PM
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...
thomasyoungcentre.or...
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...
July 22, 2025 at 11:00 AM
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...
We're pleased to announce that Stephen Goodlett of Justus Liebig University Giessen is the winner of the Digital Discovery poster award at WATOC 2025, for "Multifidelity Approaches to Machine Learning Potential Energy Surfaces"! Please join us in congratulating Dr Goodlett.
July 16, 2025 at 10:56 AM
We're pleased to announce that Stephen Goodlett of Justus Liebig University Giessen is the winner of the Digital Discovery poster award at WATOC 2025, for "Multifidelity Approaches to Machine Learning Potential Energy Surfaces"! Please join us in congratulating Dr Goodlett.