Digital Discovery #RSCDigital

Nominations are now open for the ChemComm Emerging Investigator and ChemSocRev Pioneering Lectureships. These annual lectureships recognise independent early and mid-career researchers, typically within 10 years of receiving their PhD (ChemComm) and 10–15 years (ChemSocRev) whose exceptional contributions to the chemical sciences distinguish them from their peers. We encourage nominations from across our global community and welcome nominations that reflect the diversity of our field. Learn more and submit a nomination ⬇️ https://lnkd.in/ddbdvbcH https://lnkd.in/dGDpsPit

🚨Issue 8 online and #openaccess now! See the full issue today: https://lnkd.in/eNeaqHpV Latest #RSCDigital includes research towards "on demand" van der Waals epitaxy, a perspective on AI-powered closed-loop discovery of energy materials, tools for predicting the chemicals' toxicity, new web applications to support ecological impact assessments of microplastics, and much much more! ✨On the front cover: Soumendu Bagchi, PhD, 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: https://lnkd.in/e9SHRpsQ ✨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: https://lnkd.in/eApzidbp ✨Our back cover features an article from 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" ➡️Read it now: https://lnkd.in/ePwTJarD ✨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: https://lnkd.in/e4PS2xtK Enjoyed these articles and want some more? Read the latest #RSCDigital articles

🔎Looking to compare methods for crystal structure prediction? Newly published #RSCDigital article provides a systematic benchmark and quantitative comparison of eight crystal structure prediction approaches, highlighting the distinct strengths and trade-off between established traditional methods and generative machine learning models. ✨This research comes from Digital Discovery's own Editor in Chief, Alán Aspuru-Guzik, Editorial Board member, Yousung Jung, Chris J. Pickard, Artem Oganov, and colleagues. 👉Read the full story: https://lnkd.in/eM2_UtCp

Introducing the latest addition to #RSCDigital Emerging Investigators 2026 collection from Li-Cheng Xu at the Shanghai Academy of Artificial Intelligence for Science 👇 This article presents CatEmb, a stereoelectronic-aware catalyst embedding learned through contrastive alignment of 2D and 3D molecular graph representations. 🌐The work develops a similarity-based reaction recommendation strategy which identifies the best combinations for efficiently mapping large condition space. CatEmb provides a versatile and efficient tool for data-driven catalyst discovery. 🗞️Get the full story: https://lnkd.in/evNJhwxh #openaccess #highthroughputexperiments #stereoelectronic

✨New #RSCDigital Advance Article is online and #openacess 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: https://lnkd.in/eK9JPhEN

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: https://lnkd.in/eN4uksXH

We are delighted to welcome papers for the latest #RSCDigital collection, introducing the AI4X - Accelerate Conference 2026 themed collection! 🗓️ Submission deadline: 31 October 2026 🖥️ More information: https://lnkd.in/eXhYgRmi

Looking for "on-demand" epitaxy of van der Waals stacked moiré devices? New research from Soumendu Bagchi, PhD et al. might have the answers. 👇 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. 👉Get the full story now: https://lnkd.in/e9SHRpsQ #automation #openaccess #bayesianoptimisation

Here's a curated interactive map of self-driving labs across the world produced by Technical University Eindhoven. I'm sure some will feel they've been omitted while others perhaps won't like being included! Interesting that there is no such lab in India yet (?). https://lnkd.in/gMS7RZ3q

Introducing "CrystalCV: a computer vision system for analysis of crystallization experiments" This #RSCDigital research article from Nicholas Sandor and Makhsud Saidaminov at the University of Victoria, presents an accessible, Python-based computer vision system for monitoring crystallization processes then demonstrates its abilities in three crystallization case studies. Full details here: https://lnkd.in/eMYsKv8W