Machine learning, robotics, and AI - discover the latest developments in digital molecular discovery from the RSC.
Digital Discovery #RSCDigital的外部链接
Digital Discovery #RSCDigital转发了
Discover the passion and commitment behind PCCP. Learn more about our 19 Owner Societies and their impact on the physical chemistry community. Hear from our Ownership Board representatives Julie Macpherson from Royal Society of Chemistry, Alex Brown from Chemical Institute of Canada / Institut de Chimie du Canada and Mika Pettersson from Suomalaisten Kemistien Seura / Finnish Chemical Society! Watch now on our homepage or below! #PCCP
Digital Discovery #RSCDigital转发了
Here is an online copy of RSC China's 2025 calendar. I really like the sound of turning pages!! You can scan or click to read the articles highlighted from our journals - this year with the theme of AI. Feel free to download an e-copy if you like it. https://lnkd.in/gGAfcMVY
Digital Discovery #RSCDigital转发了
?Nanoscale Horizons Emerging Investigators Series: sharing research from the brightest minds in nanoscience ? Dr Pengzhan Sun investigated the catalytic selectivity of nanorippled graphene, showing that it exhibits high selectivity towards different reactions involving hydrogen. Nanoscale Horizons has been finding out what fascinates him about this field of research: https://lnkd.in/dgvGGu7c
To understand how to control gold nanoparticle morphologies via synthesis conditions, Jain et al. used the Llama-2 LLM to extract a dataset of syntheses from the literature. Find out more in our latest featured #DigitalDiscovery article: https://lnkd.in/eieiA4cU
Is Gzip-based text classification effective for peptide sequences and SMILES? In today's featured #DigitalDiscovery article, Weinreich and Probst explore this problem via the development of two algorithims MolZip and MolZip-Vec. Read the paper here:https://lnkd.in/eJUrc9VF
Digital Discovery #RSCDigital转发了
What an incredible opportunity to attend the Leverhulme Research Centre for Functional Materials Design 3rd Biennial Symposium. Many insightful takeaways, and amazing research posters, talks, and unreal venue. Many thanks to Andrew Cooper, Ben Alston, and Lucy for organizing a spectacular few days. It was also a pleasure to watch Ali Shayesteh present his teams work at the Early Career Researcher session on building a Self-Driving Lab at the Acceleration Consortium for #electrocatalyst discovery. Special thanks to Benjamin Slater for the tour of the Materials Innovation Factory. Also, thanks Yang Cao for crashing the party!
Digital Discovery #RSCDigital转发了
Glad to see our latest work eventually out! We propose an automated workflow to help design structural datasets for the design of machine-learned interatomic-potentials for chemical reactivity studies. With ArcaNN, anyone can easily design a reactive forcefield with a chosen quantum accuracy, virtually for any type of chemical reaction in any type of environment! This hopefully lowers the cost of entry to use these revolutionary approaches which are becoming routinely applied in material sciences, where the training dataset are more easily generated, but which are still challenging to deploy for chemical reactions, where the training dataset encompassing structures all along the reaction pathways is not known a priori. Great team effort at Ecole normale supérieure with Damien Laage, Rolf David, Miguel de la Puente Martínez, Axel Gomez and Olaia Anton. Already many users and hopefully many more to come with the code now made public: https://lnkd.in/dAicnce4.
In our latest featured #DigitalDiscovery article, meet ArcaNN, an automated framework for generating training datasets for reactive machine learning potentials. Don't miss this open access paper by David, Stirnemann, Laage et al.: https://lnkd.in/eFDSDynw Find ArcaNN itself here: https://lnkd.in/efTDptiB
Racioppi, Zurek et al. introduce XtalOpt CSP in the latest featured #DigitalDiscovery article. This program uses a multi-objective evolutionary search based both on structural similarity and enthalpy to predict the structures associated with experimental PXRD data. Read the full paper to learn how this method overcomes limitations in experimental and computational data here: https://lnkd.in/efU4EgCn
We're pleased to announce that Concurrent Editing has launched for #DigitalDiscovery manuscripts. If your manuscript is accepted for publication, all coauthors will be able to collaborate on checking and amending the proofs via this new Proof Central feature. The Corresponding Author retains authority over the finished proofs, with the ability to review and approve their collaborators' changes. Find out more: https://lnkd.in/eFnRCUme
The RSC BMCS/RSC-CICAG Hot Topics meeting on Robotics and Automation has started! #DigitalDiscovery would like to wish all the participants a great seminar. Join in here: https://lnkd.in/evJBmd7S