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
We’re pleased to welcome Professor Jun Jiang to the Advisory Board of Digital Discovery.
A Professor at USTC, his work spans intelligent chemistry, AI-driven discovery, and automated robotic platforms.
Read more about Jun in our blog: https://bit.ly/4qEkiPg
A Professor at USTC, his work spans intelligent chemistry, AI-driven discovery, and automated robotic platforms.
Read more about Jun in our blog: https://bit.ly/4qEkiPg
January 12, 2026 at 4:00 PM
We’re pleased to welcome Professor Jun Jiang to the Advisory Board of Digital Discovery.
A Professor at USTC, his work spans intelligent chemistry, AI-driven discovery, and automated robotic platforms.
Read more about Jun in our blog: https://bit.ly/4qEkiPg
A Professor at USTC, his work spans intelligent chemistry, AI-driven discovery, and automated robotic platforms.
Read more about Jun in our blog: https://bit.ly/4qEkiPg
#DigitalDiscovery and @pccp.rsc.org are proud to be sponsoring prizes at 2026's Chemical Compound Space Conference held in Munich from March 10th to 13th. Don't miss your chance to participate. Registration closes on the 15th of January!
Find out more here: ccsc2026.github.io/
Find out more here: ccsc2026.github.io/
December 18, 2025 at 10:47 AM
#DigitalDiscovery and @pccp.rsc.org are proud to be sponsoring prizes at 2026's Chemical Compound Space Conference held in Munich from March 10th to 13th. Don't miss your chance to participate. Registration closes on the 15th of January!
Find out more here: ccsc2026.github.io/
Find out more here: ccsc2026.github.io/
🏅 Apolinario Tan (SISSA) - Stable and Systematically-Converged Linear Atomic Cluster Expansion Bases as Skeletons for Robust Interatomic Potentials
Congratulations to both for their excellent contributions to advancing uncertainty-aware atomistic modelling.
Congratulations to both for their excellent contributions to advancing uncertainty-aware atomistic modelling.
December 10, 2025 at 1:30 PM
🏅 Apolinario Tan (SISSA) - Stable and Systematically-Converged Linear Atomic Cluster Expansion Bases as Skeletons for Robust Interatomic Potentials
Congratulations to both for their excellent contributions to advancing uncertainty-aware atomistic modelling.
Congratulations to both for their excellent contributions to advancing uncertainty-aware atomistic modelling.
Digital Discovery & @pccp.rsc.org are pleased to announce the poster prize winners from the Uncertainty Quantification in Atomistic Modelling meeting!
🏅 Petra Navarcikova (TU Delft) - Uncertainty-Aware Protein Folding: From Classical Force Fields to Machine Learning Interatomic Potentials
🏅 Petra Navarcikova (TU Delft) - Uncertainty-Aware Protein Folding: From Classical Force Fields to Machine Learning Interatomic Potentials
December 10, 2025 at 1:30 PM
Digital Discovery & @pccp.rsc.org are pleased to announce the poster prize winners from the Uncertainty Quantification in Atomistic Modelling meeting!
🏅 Petra Navarcikova (TU Delft) - Uncertainty-Aware Protein Folding: From Classical Force Fields to Machine Learning Interatomic Potentials
🏅 Petra Navarcikova (TU Delft) - Uncertainty-Aware Protein Folding: From Classical Force Fields to Machine Learning Interatomic Potentials
What if molecular language models have been using the wrong assumptions?
This paper by Fabian P. Krüger ey al., outlines how MolEncoder uses higher masking ratios to boost accuracy while staying compute-efficient.
👉 doi.org/10.1039/D5DD...
This paper by Fabian P. Krüger ey al., outlines how MolEncoder uses higher masking ratios to boost accuracy while staying compute-efficient.
👉 doi.org/10.1039/D5DD...
December 10, 2025 at 11:20 AM
What if molecular language models have been using the wrong assumptions?
This paper by Fabian P. Krüger ey al., outlines how MolEncoder uses higher masking ratios to boost accuracy while staying compute-efficient.
👉 doi.org/10.1039/D5DD...
This paper by Fabian P. Krüger ey al., outlines how MolEncoder uses higher masking ratios to boost accuracy while staying compute-efficient.
👉 doi.org/10.1039/D5DD...
What if TS geometries could be predicted 100× faster?
GoFlow uses E(3)-equivariant flow matching to generate transition states with higher accuracy and massively faster inference.
paper by Esther Heid et al.
👉 doi.org/10.1039/D5DD...
GoFlow uses E(3)-equivariant flow matching to generate transition states with higher accuracy and massively faster inference.
paper by Esther Heid et al.
👉 doi.org/10.1039/D5DD...
December 2, 2025 at 3:50 PM
What if TS geometries could be predicted 100× faster?
GoFlow uses E(3)-equivariant flow matching to generate transition states with higher accuracy and massively faster inference.
paper by Esther Heid et al.
👉 doi.org/10.1039/D5DD...
GoFlow uses E(3)-equivariant flow matching to generate transition states with higher accuracy and massively faster inference.
paper by Esther Heid et al.
👉 doi.org/10.1039/D5DD...
Can we decode 4D-STEM data without supervision?
An NMF-based framework uses IQA metrics + decision strategies to map orientations with more stable, interpretable clustering.
Paper by Arnaud Demortière, et al.
👉 https://bit.ly/49RzS4Q
An NMF-based framework uses IQA metrics + decision strategies to map orientations with more stable, interpretable clustering.
Paper by Arnaud Demortière, et al.
👉 https://bit.ly/49RzS4Q
November 25, 2025 at 4:35 PM
Can we decode 4D-STEM data without supervision?
An NMF-based framework uses IQA metrics + decision strategies to map orientations with more stable, interpretable clustering.
Paper by Arnaud Demortière, et al.
👉 https://bit.ly/49RzS4Q
An NMF-based framework uses IQA metrics + decision strategies to map orientations with more stable, interpretable clustering.
Paper by Arnaud Demortière, et al.
👉 https://bit.ly/49RzS4Q
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...