Latest paper from our group in ACS Catalysis: Unveiling the Full Dynamical and Reactivity Profiles of Acetylcholinesterase: A Comprehensive All-Atom Investigation. Great work by F. Célerse and nice collaboration with Etienne Derat. doi.org/10.1021/acscatal.3c055

First paper of the year in J. Phys. Chem. C:
ReaxFF Simulations of Self-Assembled Monolayers on Silver Surfaces and Nanocrystals.
Great work by Adam Lahouari and nice collaboration with Johannes Richardi.
doi.org/10.1021/acs.jpcc.3c070

Last before Christmas 😃:
Advancing Force Fields Parameterization: A Directed Graph Attention Networks Approach.

doi.org/10.26434/chemrxiv-2023

Our end-to-end parameterization approach eliminates the need for expert-defined procedures and enhances the accuracy and transferability of the GAFF force field across a broader range of molecular complexes.

Nice /#compchem interdisciplinary collaboration.

New :
Polylogarithmic-depth controlled-NOT gates without ancilla qubits.

arxiv.org/abs/2312.13206

We propose a complete strategy to obtain an exponential speedup for controlled operations. Such results will have a substantial impact on fault-tolerant () by improving the complexities of countless quantum algorithms

We have received numerous sollicitations regarding our Hyperion-1 quantum emulator , thank you everyone! For those who asked, yes Hyperion-1 is under test on AMD and Intel GPU platforms. Working on the logo right now 😃 !! Stay tuned for more results !!!

Yesterday, we released some information regarding our Hyperion-1 state-vector quantum emulator.
thequantuminsider.com/2023/12/
It is designed to scale across GPU-accelerated nodes towards the fast exploration of the 30++ (exact) qubits regime. We tested it on NVIDIA A100 GPU architecture on the Jean Zay GENCI/CNRS machine.
Big kudos to the amazing team: O. ADJOUA, C. Feniou, E. Posenitskiy, L. Lagardère.

New : Incorporating Neural Networks into the AMOEBA Polarizable Force Field. Nice work by Yanxing Wang and Théo Jaffrelot Inizan.
Another great collaboration with the Pengyu Ren's group at UT Austin (Chengwen Liu)

doi.org/10.26434/chemrxiv-2023

New preprint:
Sparse quantum state preparation for strongly correlated systems.
arxiv.org/abs/2311.03347
We conducted QSP for complex molecular systems using various methods. Our simulations indicate that the recently developed Overlap-ADAPT-VQE algorithm offers the most advantageous performance for near-term applications. Computations up to 28 qubits were performed thanks to our in-house (multi)GPU-accelerated state-vector emulator on a single NVIDIA DGX-A100 !!!

Just published in JCTC : Cooperativity and Frustration Effects (or Lack Thereof) in Polarizable and Non-Polarizable Force Fields. Congrats to Jorge Nochebuena & fun project with old friends: Shubin Liu and G. Andrés Cisneros dx.doi.org/10.1021/acs.jctc.3c

New paper published in the Journal of Chemical Physics
: Smooth Particle Mesh Ewald-integrated stochastic Lanczos many-body dispersion algorithm. Great work by Pier P. Poier. Funding ERC_Research (project EMC2); supercomputer time Genci_fr. Implemented in Tinker-HP. doi.org/10.1063/5.0166476

This work is part of a collection of articles you may be interested with. It features cutting-edge developments and future prospects across the
Royal Society of Chemistry portfolio.
pubs.rsc.org/en/journals/artic

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🚨Just published in ChemicalScience🚨: "Force-Field-Enhanced Neural Network Interactions: from Local Equivariant Embedding to Atom-in-Molecule properties & long-range effects. Amazing work by T. Plé introducing the hybrid physically-driven FENNIX model. Exhibiting accurate gas-phase energy predictions, it is reactive, transferable to the condensed phase and able to produce stable Molecular Dynamics simulations including nuclear quantum effects.
doi.org/10.1039/D3SC02581K

🚨Just published in ChemicalScience🚨: "Force-Field-Enhanced Neural Network Interactions: from Local Equivariant Embedding to Atom-in-Molecule properties & long-range effects. Amazing work by T. Plé introducing the hybrid physically-driven FENNIX model. Exhibiting accurate gas-phase energy predictions, it is reactive, transferable to the condensed phase and able to produce stable Molecular Dynamics simulations including nuclear quantum effects.
doi.org/10.1039/D3SC02581K

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