iiinova — where your digital self keeps evolving

Digital Discovery @digital-discovery.rsc.org · 15h

Can you get a molecule's 3D shape back from its IR spectrum? IR-GeoDiff is an SE(3)-equivariant latent diffusion model that recovers 3D geometries directly from IR spectra, and its attention lands on the same functional-group bands that chemists read. 👉Read the full story: doi.org/10.1039/d6dd...

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Digital Discovery @digital-discovery.rsc.org · 05/10/2026

🔥New #HOT article online in #RSCDigital now 🔥 Discover the Battery Imaging Library: an open source repository uniting multi-modal synchrotron and laboratory battery imaging data across multiple length scales. 🔎Explore the full open access paper to learn more: doi.org/10.1039/d6dd...

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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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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

On the Back Cover: Vyacheslav Bryantsev and colleagues demonstrate the potential of machine learning-driven simulations for modelling BeF₂ and other complex fluoride systems. 👉Read it now: doi.org/10.1039/d6dd... #machinelearningsimulation #machinelearninginteratomicpotential

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Digital Discovery @digital-discovery.rsc.org · 18/09/2026

The inside Front Cover features work from Solé-Daura, Mellot-Draznieks, et al. describing foundational rules for the rational design of frustrated Lewis pairs from a comprehensive database of intramolecular B/N-based systems 👉Find the details here: doi.org/10.1039/d6dd... #Lewispairs

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Digital Discovery @digital-discovery.rsc.org · 18/09/2026

On the Front Cover: Marrone and colleagues present a data-driven framework to model poly(hydroxybutyrate) accumulation in Synechocystis, integrating literature data, domain-informed feature engineering, and ensemble machine learning. 👉Get the full story: 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-...

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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 · 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

✨The inside back cover highlights research article "Prediction of toxicity of chemicals using a novel quantum circuit with sign-alternated angle encoding" from Keunhong Jeong et al. ➡️Find it here: doi.org/10.1039/d6dd...

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Digital Discovery @digital-discovery.rsc.org · 13/08/2026

✨Back cover features Iseult Lynch, Andreas Afantitis, et al. introducing "MicroPlasticTox and EffectFactorCalc web applications: life cycle impact assessment of microplastic pollution across freshwater, marine and terrestrial ecosystems via the Enalos cloud platform" ➡️doi.org/10.1039/d6dd...

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Digital Discovery @digital-discovery.rsc.org · 13/08/2026

✨The inside front cover highlights the Perspective article on "Closed-loop discovery of energy materials empowered by artificial intelligence models" from Limin Li, Piao Ma, Hao Li, et al. ➡️Find it here: doi.org/10.1039/d6dd...

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Digital Discovery @digital-discovery.rsc.org · 13/08/2026

✨On the front cover: Soumendu Bagchi, Ayana Ghosh, Panchapakesan Ganesh et al. describe their work "Towards “on-demand” van der Waals epitaxy with adaptive ensemble sampling atomistic workflows" ➡️Read the full story: 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 · 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/

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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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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

N M Anoop Krishnan is an Associate Professor in the Department of Civil and Environmental Engineering at Indian Institute of Technology, Delhi with a joint appointment in the Yardi School of Artificial Intelligence.

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Digital Discovery @digital-discovery.rsc.org · 17/07/2026

Indra Priyadarsini is a Research Scientist at IBM Research – Tokyo, where she focuses on developing models and algorithms for foundation models in materials discovery.

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Digital Discovery @digital-discovery.rsc.org · 17/07/2026

Melodie Christensen serves as Director of Data-Rich Experimentation in Process Research & Development Enabling Technologies at Merck & Co., Inc., leading the development and deployment of AI-driven automation technologies that accelerate pharmaceutical process research.

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Digital Discovery @digital-discovery.rsc.org · 16/07/2026

All our cover articles and more are #openaccess and free to read on the Digital Discovery #RSCDigital#RSCDigital website: pubs.rsc.org/dd/issu...

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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...🚨 The inside back cover comes from Lily Robertson et al. Argonne National Laboratory with a Perspective on "Navigating the path to autonomy: real-world lessons from an air-free self-driving laboratory" 👉doi.org/10.1039/d6dd...

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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...🚨 Our back cover highlights research from Ilia Kevlishvili and Devmin Dorabawila on "Taming T-REX: a canonical language for geometry-aware generative design of transition-metal complexes" 👉Find it here: doi.org/10.1039/d6dd...

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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...🚨 The inside front cover features "Meta-learning linear models for molecular property prediction" from Yulia Pimonova and colleagues at Los Alamos National Laboratory 👉Read more about it now: doi.org/10.1039/d5dd...

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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

On the inside Front Cover: ✨ Ke Wang and colleagues present an AI-assisted workflow validating LLMs for scientific instrument control in a reproducible and safety-oriented template designed to mitigate risk to fragile instrumentation. 👉 Find it here: doi.org/10.1039/D6DD...

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

On the Front Cover: ✨ Andrew Cooper and colleagues introduce "RobInHood", the robotic arm in a fume hood to automate chemical syntheses. Its abilities are tested against two materials research problems and a phthalimide synthesis. 🤖 👉 Read the full story: doi.org/10.1039/D6DD...

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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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