Digital Discovery #RSCDigital

We are excited to announce the winners of the Royal Society of Chemistry's 2026 Prizes – our annual celebration of excellence across the chemical sciences. This year, more than 60 individuals and teams from 17 countries are being recognised, spanning every corner of chemistry and its neighbouring disciplines. Their work covers a remarkable range: from solar-powered hydrogen production and next-generation solid-state batteries to drug discovery for neglected tropical diseases and AI-enabled nanopore sensing. We are celebrating researchers at every stage of their careers – rising stars, mid-career innovators and leaders who have shaped their fields over decades. As well as that, we also want to honour those taking steps to make chemistry more inclusive and diverse and the volunteers whose selfless work is supporting and inspiring others in their communities. There is so much to celebrate this year – amongst the 2026 winners you will find researchers from academia and industry alike as well as collaborative international teams, reflecting the full, vibrant breadth of the chemical sciences community. Join us in recognising their exceptional contributions to the chemical sciences – explore all of this year's winners and read about the work behind their awards: https://rsc.li/43K3ltp #RSCPrizes

We're delighted to announce the poster prize winners from the 18th International Congress on Quantum Chemistry. The awards, sponsored by Chemical Science, Digital Discovery, and PCCP, go to: Muhan Zhang, of Emory University, for "Symmetry Dilemmas in Quantum Computing: A Comprehensive Analysis" Tobias Kaczun, of Heidelberg University, for "Taking the Next Step with Machine Learning Orbital Free DFT" Our congratulations to both of the winners for their contributions advancing the possibilities of quantum chemistry! Physical #RSCPhys Chemical Science Journal

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: https://lnkd.in/eN4uksXH

T-REX is roaming Digital Discovery #RSCDigital! 🦖 Ilia Kevlishvili and Devmin Dorabawila introduce a canonical, geometry-aware language for transition-metal complexes, opening new paths for generative design and machine learning in inorganic chemistry. This Advance Article is online and #openaccess now 👉Read it here: https://lnkd.in/ezW2efHY #GenerativeDesign #TMcomplexes

We are delighted to announce the recipients of the Outstanding Early Career Research Award 2025 from Digital Discovery: a team comprising Martin Fitzner, Adrian Šošić, Alexander V. Hopp, Marcel Müller, Rim Rihana, Karin Hrovatin, Fabian L., Mathias Winkel, Wolfgang Halter and led by Jan Gerit Brandenburg. Their award-winning paper, "BayBE: a Bayesian Back End for experimental planning in the low-to-no-data regime", describes an open-source software framework that empowers researchers to use Bayesian optimisation techniques. These seek optima, such as the best set of reaction conditions, through a minimum number of experiments. 📖 Read the winners’ paper here: https://lnkd.in/euVYGgxS Find out more about the winners and their work at our blog post.: https://lnkd.in/erH2zg4S #DigitalDiscovery #EarlyCareerAward #DrugDiscovery #bayesian #RSC Get future updates directly to your inbox with our newsletters and email alerts. https://lnkd.in/exmXT7nx  

🚨New HOT article in Digital Discovery 🚨 optimade-maker: automated generation of interoperable materials APIs from static datasets Giovanni Pizzi and colleagues present 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: https://lnkd.in/e2TbyeJC #opendata #openscience

We are pleased to announce that the Chemical Information & Computer Applications Group (RSC-CICAG) and Biological & Medicinal Chemistry Sector (RSC BMCS) of the Royal Society of Chemistry are once again organizing a conference to present the latest advances in AI and machine learning in chemistry. 🔗 Registration & details here: https://lnkd.in/eRGkMz8A We're delighted to announce this year's speakers 🔊 - Julia Westermayr, Leipzig University - Giulio Volpin, Bayer - Rebecca Paul, Isomorphic Labs PS: Bursary applications are still open 👉 https://lnkd.in/gFetDyAG

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? This #RSCDigital Advance Article from Mas Klein, Irina Rudenko, Ivan Bushmarinov and Evgeny Pidko argues that powerful vector representations can be learned from 3D geometries alone, via contrastive training on conformers. Read the full story, online and #openaccess now👇 https://lnkd.in/eYDKYV7Q #MolecularGraphs

Can a simple pH signal reveal the hidden dynamics of mRNA medicines production? 🧬 Zoltán Kis et al. present a real-time soft sensor that uses routine pH measurements and computational models to estimate RNA yield, nucleotide triphosphate (NTP) depletion, and ~40 in vitro transcription (IVT) species (without additional sensors) - for next-generation RNA medicine production. Find the full story #openaccess in Digital Discovery now: https://lnkd.in/gpGRGn_z #mRNA #pHsensors #RSCDigital