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Good read although too pessimistic in my opinion. Not sure the conclusions will last long but we will see rapidly. "Evaluating the evidence for exponential quantum advantage in ground-state quantum chemistry"

Just published @JPhysChem A: Extension of the Trotterized Unitary Coupled Cluster to Triple Excitations. Quantum Chemistry & : introducing UCCSDT!!! Great work by @HaidarM54481494. Another nice collab. with MJ Rančić & Y. Maday.

Out in Chemical Science. "Scalable Hybrid Deep Neural Networks/Polarizable Potentials Biomolecular Simulations including long-range effects", introducing the Deep-HP multi--accelerated platform (part of Tinker-HP). Check the paper out () !!!

Good read: CHARMM-GUI Membrane Builder: Past, Current, and Future Developments and Applications

Good read: Explicit Learning of Derivatives with the KREG and pKREG Models on the Example of Accurate Representation of Molecular Potential Energy Surfaces

RT @VTX_mol
VTX 0.4 is available for download @MatthieuMontes @M2d2Team @MaximeMARIA_ @LeCnam @sguionni
New features
SES representation
Orthographic camera.
RMSD and Structural Alignment
Categories for molecular components
Load a trajectory file on a loaded molecule.

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.

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