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🚨The first preprint of the year is out on ChemRxiv ! Great collaboration with Mirela Puleva , TCPUniLu , Péter Nagy et al.!!👍 chemrxiv.org/engage/chemrxi… We introduce the QUID benchmark framework for large non-covalent systems, capturing frequent ligand-pocket interaction types.

Great collab with TCPUniLu on large complexes, representing common intermolecular interactions on protein-ligand surfaces, showing: -agreement of advanced #compchem, DFT+MBD, QMC & LNO-CCSD(T) for energetics - more involved nature of polarizabilities and van der Waals forces

Crash testing machine learning force fields for molecules, materials, and interfaces: molecular dynamics in the TEA challenge 2023 pubs.rsc.org/en/Content/Art…

Crash testing machine learning force fields for molecules, materials, and interfaces: molecular dynamics in the TEA challenge 2023 #machinelearning #compchem pubs.rsc.org/en/Content/Art…

The second part of the ☕️TEA Challenge is now published in Chemical Science! link: doi.org/10.1039/D4SC06…

The recordings of our recent FHI-aims webinar and hands-on session are now online: youtube.com/playlist?list=… Thank you to our great speakers, Mariana Rossi and Alexandre Tkatchenko (TCPUniLu), as well as everyone who joined and participated in the Q&A and hands-on session!

The first part of the ☕️TEA Challenge, featuring Model Analysis, has now also been published in Chemical Science! This concludes the Crash Testing Machine Learning Force Fields TEA Challenge. Congratulations to everyone involved! link: doi.org/10.1039/D4SC06…

Non-local interactions determine local structure and lithium diffusion in solid electrolytes nature.com/articles/s4146…

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New paper just out in Nature Communications! Non-local interactions determine local structure and lithium diffusion in solid electrolytes link: doi.org/10.1038/s41467…

Now published! The paper that was the topic of our recent FHI-aims webinar. In case you missed it, you can see the recordings on our YouTube channel youtube.com/watch?v=vxEnl6… and follow our tutorial to see how these calculations were performed in FHI-aims fhi-aims-club.gitlab.io/tutorials/find…

Learn how to calculate diffusion pathways with FHI-aims and aimsChain with our new 5-min video and accompanying written tutorial: youtu.be/wjQDEE7UCWw Based on the work of TCPUniLu 🥳

Pretraining graph transformers with atom-in-a-molecule quantum properties for improved ADMET modeling jcheminf.biomedcentral.com/articles/10.11… #chemoinformatics #feedly

Alexandre Tkatchenko, from the University of Luxembourg, is giving the 40th NCCR MARVEL Distinguished Lecture today at 4 pm CET (online and at EPFL) on "Realizing Schrödinger's dream with AI-enabled molecular simulations". More info and link 👉 nccr-marvel.ch/events/marvel-…

Congrats to Alessio Fallani!

Atomic Orbits in Molecules and Materials for Improving Machine Learning Force Fields #machinelearning #compchem dx.doi.org/10.26434/chemr…

Check out Ariadni Boziki's talk at #ACSSpring2025: 'Automating polymorph characterization: THeSeuSS for simulating IR, Raman, and THz spectra' on March 26, 10:55 - 11:10 AM in Hall F Room 1.

🚨Check out our recent #preprint on advancing Density Functional Tight-Binding method with equivariant NNs. We have been developing this project for a while, the results now highlight the enhanced scalability/transferability of our DFTB+ML approach. 🌐chemrxiv.org/engage/chemrxi…

Very happy to share our preprint of work led by Heng on making DFT accurate for charged systems, with broad implications for biochemistry, enzymology, and materials. Big collaborative effort Péter Nagy TCPUniLu UnifrChemistry 🔗 doi.org/10.26434/chemr…