TCPUniLu
@TCPUniLu
Theoretical Chemical Physics Group of Prof. Alexandre Tkatchenko at the University of Luxembourg @uni_lu
🚨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 @HengZ_921 on making DFT accurate for charged systems, with broad implications for biochemistry, enzymology, and materials. Big collaborative effort @nagyrpeter @TCPUniLu @unifrChemistry 🔗 doi.org/10.26434/chemr…
Check out @AriadniBoziki'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.
Atomic Orbits in Molecules and Materials for Improving Machine Learning Force Fields #machinelearning #compchem dx.doi.org/10.26434/chemr…
Pretraining graph transformers with atom-in-a-molecule quantum properties for improved ADMET modeling jcheminf.biomedcentral.com/articles/10.11… #chemoinformatics #feedly
Congrats to @SuperFalla!
new: "Pretraining graph transformers with atom-in-a-molecule quantum properties for improved ADMET modeling" jcheminf.biomedcentral.com/articles/10.11…
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-…
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 🥳
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…
New paper just out in @NatureComms! Non-local interactions determine local structure and lithium diffusion in solid electrolytes link: doi.org/10.1038/s41467…
Non-local interactions determine local structure and lithium diffusion in solid electrolytes nature.com/articles/s4146…
New paper just out in @NatureComms! Non-local interactions determine local structure and lithium diffusion in solid electrolytes link: doi.org/10.1038/s41467…
🚀Submit your abstract and discover the experts who will be sharing their insights on AI for Physics! As AI advances, it could unlock breakthroughs in dark matter research and fusion energy, pushing the boundaries of human knowledge and exploration.
The first part of the ☕️TEA Challenge, featuring Model Analysis, has now also been published in @ChemicalScience! This concludes the Crash Testing Machine Learning Force Fields TEA Challenge. Congratulations to everyone involved! link: doi.org/10.1039/D4SC06…
The second part of the ☕️TEA Challenge is now published in @ChemicalScience! 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 second part of the ☕️TEA Challenge is now published in @ChemicalScience! link: doi.org/10.1039/D4SC06…
The results of the ☕️TEA Challenge 2023 and subsequent one-year investigations are now available as @ChemRxiv preprints in two parts👇1/3
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…
Crash testing machine learning force fields for molecules, materials, and interfaces: molecular dynamics in the TEA challenge 2023 pubs.rsc.org/en/Content/Art…
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
🚨The first preprint of the year is out on @ChemRxiv ! Great collaboration with @MirelaPuleva , @TCPUniLu , @nagyrpeter et al.!!👍 chemrxiv.org/engage/chemrxi… We introduce the QUID benchmark framework for large non-covalent systems, capturing frequent ligand-pocket interaction types.
🚨The first preprint of the year is out on @ChemRxiv ! Great collaboration with @MirelaPuleva , @TCPUniLu , @nagyrpeter et al.!!👍 chemrxiv.org/engage/chemrxi… We introduce the QUID benchmark framework for large non-covalent systems, capturing frequent ligand-pocket interaction types.