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
Kicking off very soon in Lausanne, Switzerland:
Join us fo the Uncertainty quantification in atomistic modelling: From uncertainty-aware density functional theory to machine learning workshop with top minds!
📍 CECAM-HQ-EPFL
📅 Nov 25–28
🔗www.cecam.org/worksh...
Join us fo the Uncertainty quantification in atomistic modelling: From uncertainty-aware density functional theory to machine learning workshop with top minds!
📍 CECAM-HQ-EPFL
📅 Nov 25–28
🔗www.cecam.org/worksh...
November 18, 2025 at 2:08 PM
Kicking off very soon in Lausanne, Switzerland:
Join us fo the Uncertainty quantification in atomistic modelling: From uncertainty-aware density functional theory to machine learning workshop with top minds!
📍 CECAM-HQ-EPFL
📅 Nov 25–28
🔗www.cecam.org/worksh...
Join us fo the Uncertainty quantification in atomistic modelling: From uncertainty-aware density functional theory to machine learning workshop with top minds!
📍 CECAM-HQ-EPFL
📅 Nov 25–28
🔗www.cecam.org/worksh...
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
Reposted by Digital Discovery
Our work exploring co-folding methods for PROTAC ternary structure prediction is now accepted in @digital-discovery.rsc.org!
Article: pubs.rsc.org/en/Content/A...
Website: protacfold.xyz
Great work led by 2 amazing students in our team, Nils and Francisco, together with @farzanejp.bsky.social! 🤩
Article: pubs.rsc.org/en/Content/A...
Website: protacfold.xyz
Great work led by 2 amazing students in our team, Nils and Francisco, together with @farzanejp.bsky.social! 🤩
November 10, 2025 at 10:23 AM
Our work exploring co-folding methods for PROTAC ternary structure prediction is now accepted in @digital-discovery.rsc.org!
Article: pubs.rsc.org/en/Content/A...
Website: protacfold.xyz
Great work led by 2 amazing students in our team, Nils and Francisco, together with @farzanejp.bsky.social! 🤩
Article: pubs.rsc.org/en/Content/A...
Website: protacfold.xyz
Great work led by 2 amazing students in our team, Nils and Francisco, together with @farzanejp.bsky.social! 🤩
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...
Fresh advance article from Paulson et al.: Adaptive subspace Bayesian optimization over molecular descriptor libraries for data-efficient chemical design
MolDAIS uses Bayesian optimization to find optimal molecules fast, even with little data.
Read the full paper👉
MolDAIS uses Bayesian optimization to find optimal molecules fast, even with little data.
Read the full paper👉
Adaptive subspace Bayesian optimization over molecular descriptor libraries for data-efficient chemical design
The discovery of molecules with optimal functional properties is a central challenge across diverse fields such as energy storage, catalysis, and chemical sensing. However, molecular property optimization (MPO) remains difficult due to the combinatorial size of chemical space and the cost of acquiring property labe
doi.org
October 7, 2025 at 1:18 PM
Fresh advance article from Paulson et al.: Adaptive subspace Bayesian optimization over molecular descriptor libraries for data-efficient chemical design
MolDAIS uses Bayesian optimization to find optimal molecules fast, even with little data.
Read the full paper👉
MolDAIS uses Bayesian optimization to find optimal molecules fast, even with little data.
Read the full paper👉
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/
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
October 3, 2025 at 9:33 AM
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/
Find out more and register:
tldr-group.github.io/deep-matters/
🚨 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
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!
September 29, 2025 at 12:00 PM
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!
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
🥳Congratulations to Daniel Probst (@skepteis.bsky.social) & Jan Weinreich, winners of Digital Discovery’s Outstanding Early Career Researcher Award with their paper!
📖Read their full paper "Learning on compressed molecular representations" here:
📖Read their full paper "Learning on compressed molecular representations" here:
Learning on compressed molecular representations
Last year, a preprint gained notoriety, proposing that a k-nearest neighbour classifier is able to outperform large-language models using compressed text as input and normalised compression distance (NCD) as a metric. In chemistry and biochemistry, molecules are often represented as strings, such as SMILES f
doi.org
September 18, 2025 at 11:00 AM
🥳Congratulations to Daniel Probst (@skepteis.bsky.social) & Jan Weinreich, winners of Digital Discovery’s Outstanding Early Career Researcher Award with their paper!
📖Read their full paper "Learning on compressed molecular representations" here:
📖Read their full paper "Learning on compressed molecular representations" here:
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...
Reposted by Digital Discovery
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
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
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 9:06 PM
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
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
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...
Reposted by Digital Discovery
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...
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...
August 19, 2025 at 3:09 PM
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...
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...
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!
August 19, 2025 at 1:00 PM
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!
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!