Interested in understanding how artificial intelligence can support the drug discovery process? Don't miss the RSC BMCS Hot Topics online meeting on "AI in Drug Discovery" taking place 1300-1700 UTC on 3 November 2026. Find out more and register here: www.rscbmcs.org/events/hotto...

BMCS Hot Topics: AI in Drug Discovery 2026 - RSC BMCS

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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...

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...

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/

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...

There is less than one month left to submit your poster abstract for this year's Chemical Science symposium! Abstract submission closes on 20th August - we hope to see you in October for two days of talks and discussions on digital chemistry! Further information here: rsc.li/chemscisymp2026

🌡️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...

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...

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...

We're pleased to introduce you to three new Associate Editors who have joined Editorial Board of Digital Discovery this year. Find out more about these and all of our board members on our updated and expanded web site: www.rsc.org/publishing/j...

Digital Discovery editor-in-chief, editorial boards & staff

Meet the editor-in-chief, editorial board, advisors, and journal staff supporting the Digital Discovery journal.

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🚨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...

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

💡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...

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...

📢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...

📢 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

🌞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

🚨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!

We're delighted to announce the winners of the best poster awards sponsored by Digital Discovery and Physical Chemistry Chemical Physics @pccp.rsc.org at this year's ScotChem Computational Chemistry Symposium:

Our 2026 Chemical Science Lectureship Winner Alán Aspuru-Guzik @aspuru.bsky.social will be speaking at the Chemical Science Symposium on the 29-30th October! Further information on the event, as well as how to register or submit a poster abstract can be found here: rsc.li/chemscisymp2...

We're excited to announce the winners of our 2026 RSC Prizes! More than 60 talented individuals and teams from around the globe are being celebrated today for their work on everything from solar energy and drug discovery to materials chemistry and AI. 👉 https://rsc.li/3SgSapw #RSCPrizes #ChemSky

We're delighted to announce the poster prize winners from the 18th International Congress on Quantum Chemistry. The awards, sponsored by @chemicalscience.rsc.org, Digital Discovery, and @pccp.rsc.org, go to:

T-REX is roaming #RSCDigital! 🦖 Kevlishvili and Dorabawila introduce a canonical, geometry-aware language for transition-metal complexes, opening new paths for generative design and machine learning in inorganic chemistry. 👉Read it now: doi.org/10.1039/D6DD... #GenerativeDesign #TMcomplexes

Digital Discovery is pleased to be sponsoring the RSC-BMCS Hot Topics online meeting on AI in Drug Discovery! The meeting will run on 3 November 2026, from 1300-1700 UK time. Registration is now open, find out more and sign up here: www.rscbmcs.org/events/hotto...

Congratulations Jan Gerit Brandenburg and team, winners of DigitalDiscovery’s Outstanding Early Career Research Award for “BayBE" Read the paper here doi.org/10.1039/D5DD... Find more about the winners and their work on our blog blogs.rsc.org/dd/oec... #EarlyCareerAward #DrugDiscovery #bayesian #RSC

🚨New HOT article presenting optimade-maker: a lightweight toolkit for taking raw atomistic structure and property data and generating OPTIMADE (Open Databases Integration for Materials Design)-compliant APIs ✨Read the Advance Article now: doi.org/10.1039/D6DD... #opendata #openscience

We invite readers of Digital Discovery to learn more about the launch of RSC FIRST 2026: AI in Chemistry, a pioneering forum in intelligent chemistry, taking place in November. Explore research at the forefront of AI in chemistry and join the conversation shaping the future: www.rscfirst.org.cn

Are molecular graphs really necessary to represent molecules? Research from Klein, Rudenko, Bushmarinov and Pidko argues that powerful vector representations can be learned from 3D geometries alone, via contrastive training on conformers. 👉doi.org/10.1039/D6DD... #openaccess #MolecularGraphs

Can a simple pH signal reveal hidden dynamics of mRNA medicines production? Kis et al. present a real-time soft sensor using routine pH measurements and computational models to estimate RNA yield, NTP depletion, and ~40 IVT species for next-generation RNA medicine production👉doi.org/10.1039/D5DD...

📢We are attending this exciting conference by the AIchemy Hub and the Leverhulme Research Centre See you there? ✨Registration deadline: 12 June 2026 📆 29 - 30 June 2026 📍 Spine Building, Liverpool, UK 🔗 aichemy.ac.uk/event/... Alchemy