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Ooops! Did you miss the nomination deadline for the PRACE Ada Lovelace Award for HPC? We've got your back! You can still submit by the extended deadline of 24 April 2023, 12:00 (noon) CEST

RT @JaffrelotT
Excited to announce the publication of our latest article on "Scalable Hybrid Deep Neural Networks/Polarizable Potentials Biomolecular Simulations Including Long-Range Effects" in @ChemicalScience ! Check out our .

Simulating more than 10 μs, we compute charged/uncharged ligands solvation free energies in 4 solvents, & absolute binding free energies of host–guest complexes from SAMPL challenges. ANI-2X/AMOEBA average errors are within chemical accuracy at force-field cost.
RT @jppiquem
Out @ChemicalScience. "Scalable Hybrid Deep Neural Networks/Polarizable Potentials Biomolecular Simulations including lo…

RT @JPhysChem
Improved accuracy for the Deep Learning-aided many-body dispersion (DNN-MBD) correction to DFT. DNN-MBDQ goes beyond dipole including quadrupole polarizability (Q) terms via a generalized Random Phase Approximation (RPA) formalism. @PierPoier @jppiquem

RT @JPhysChem
We're excited to share the beautiful artwork for a recent cover of JPC Letters 🎨 Part of our ACS DEIR Cover Art Initiative, this new design by Priya Karna celebrates and encourages girls to dream big. Find out more in the Editorial 👉

RT @MarioBarbatti
Classification of doubly excited molecular electronic states.

@mrncasal, @jotoldo, Felix Plasser, and I propose a practical and method-independent way to characterize those elusive states.

in @ChemicalScience

RT @vl_deringer
How to validate ML potentials for and materials modelling? Very happy to see this work by @JoeMorrow3594 & @jla_gardner now published in final form @JChemPhys 🥳

📄 Read the paper here:

🖥️ Python notebooks:

RT @qubit_pharma
Qubit Pharmaceuticals is a laureate of the very first class of the Health20. The programme ambition is to support high-potential start-ups that meet a common objective of accelerating innovation & deploy their initiatives on a large scale.

Good read: Cavity-Free Continuum Solvation: Implementation and Parametrization in a Multiwavelet Framework

Join me today at the @nvidia . I will present some our group join efforts with @qubit_pharma to develop the HYPERION QC simulator: "How Short-Term Hybrid - can Accelerate " [S51584], Mar 22 3:00 PM CET

Something to keep in mind.
RT @NobelPrize
Despite his teacher’s opinion that he couldn’t learn simple biology, John Gurdon went on to receive a , thanks to his classic frog experiment, which showed that the DNA of mature frog cells has all the information needed to develop all cells in its body.

RT @qubit_pharma
🧐 Wondering how can impact on the near term?
🤩 Look no further! Don't miss Jean-Philip Piquemal (@jppiquem)'s talk at @nvidia on wednesday march 22nd 3:00 - 3:25PM CET!
👉 click here to register :

RT @zoecournia
The European Conference on Computational and Theoretical Chemistry, organized by @EuChemS will take place in Thessaloniki, Greece, 27-31 August 2023. Looking forward to receiving your abstracts!
Early bird registration 15 April.

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