I owe a shout-out to Elvin Lo (now Harvard University), an independent & incredible high-school AI researcher who published at AI for Science workshop NeurIPS Conference'22 and Digital Discovery on advancing AI-driven molecule optimization. If we do it right, we can find more diamonds in the rough!

Great collaboration with Nicholas Ellin, Yingchan Guo, and Boone Prentice: introducing extended similarity-based techniques to study correlations in IMS. Just accepted in Digital Discovery: pubs.rsc.org/en/content/art…
UF Chemistry

Read more in Research Europe (£/€) about our groundbreaking RSC Platinum agreement with Germany's TIB consortium, delivering shared #OpenAccess goals, equity for 77 German institutions, a community approach and universal OA for authors

Josephson et al.'s paper the Lean theorem prover is featured on Breaking Math! Find it at the links below or in your favourite podcatcher
podcasts.apple.com/gb/podcast/90-…
open.spotify.com/episode/4vQ1KC…
Read the #openaccess article here: doi.org/10.1039/D3DD00…

Molecular Simulations for Chemistry 14 June 2024, Burlington House, London. macinchem.org/2024/03/14/mol… #compchem RSC_CICAG RSC BMCS RSC Chemical Biology Digital Discovery

Our paper is now published in Digital Discovery! 🥳👇

doi.org/10.1039/D3DD00…

Shout-out to my AIDD colleagues Paula Torren Peraire, Samuel Genheden, Jonas Verhoeven, Djork-Arné Clevert, Mike Preuss & Igor Tetko for the great collaboration!

#RSCPoster is TOMORROW, here on LinkedIn.

I’ll be serving as the #RSCDigital subject chair.

I look forward to learning a lot!

Everything you need to know to follow and get involved:

rsc.org/our-events/rsc…

Digital Discovery and Molecular Omics are proud to sponsor poster prizes at next week's EMBO | EMBL 'AI and biology' symposium! We wish all of the particiants an exciting and interesting meeting. embl.org/about/info/cou…

Virtual registration for the EMBO | EMBL Symposium on AI and biology closes shortly, on 2 March! Don't miss your chance to attend this conference online. Digital Discovery and Molecular Omics are proud to sponsor poster prizes at the meeting.
embl.org/about/info/cou…

Our next article by Stijn De Baerdemacker et al: 'Graph neural nets like SchNet and AIMNet self-organize chemical space according to chemical moieties. Whatever is close in chemical sense is also Euclidean close in latent embedding space.' doi.org/10.1039/D3DD00… #ChemAI #XAI #CompChem

The #apsmarch meeting is next week! We hope everyone has an exciting meeting. We are pleased to be supporting this year's APSDataScience IMPACT Awards, and can't wait to hear about the excellent research in data science presented at the event!

Digital Discovery and Reaction Chemistry & Engineering are pleased to support the upcoming 51st Organic Process Research & Development meeting in San Diego, taking place 12-15 March! Don't miss your opportunity to take part: scientificupdate.com/conference_eve…

High-rank tensors can be effectively learned using equivariant NNs, satisfying SO(3) transformations and preserving materials symmetry! Mingjian Wen et al. show this on elastic tensors and identify several materials with extreme mechanical properties: doi.org/10.1039/D3DD00…

New materials informatics paper Digital Discovery with very useful insights.

The work explores the critical role of individual material samples in shaping predictions and relationships within the realm of materials informatics.

The study identifies specific materials that either…

Digital Discovery We have just been cleared to release our interview with Prof. Taylor Sparks on all podcast platforms (previously released only on X). The transcript is available upon request (message us!). It’ll be on our website soon. Let’s do it again sometime!

In Materials Informatics more data isn't always better for machine learning models.

Ottomano, De Felice, Gusev & Taylor Sparks explore the complexities of data aggregation, revealing surprising insights about ML model performance (link below).

Their analysis shows that…

Registration for on-site attendance to the EMBO | EMBL AI and biology symposium closes on 30 January! #DigitalDiscovery and #MolecularOmics are pleased to be sponsoring poster prizes, don't miss your opportunity to take part!

Find out more and register: embl.org/about/info/cou…

A pleasure to feature your artwork!

pubs.rsc.org/en/content/art…

Good start of the year with Cover :)
Digital Discovery NCCR Bio-Inspired Materials UnifrChemistry Lattuada group

First paper in 2024 and first in Digital Discovery! “De Novo Molecule Design Towards Biased Properties via a Deep Generative Framework and Iterative Transfer Learning” @nsf #nsffunded collaboration with Jian Lin group #compchem
pubs.rsc.org/en/content/art…