Search Results - "Fallani, Alessio"

Inverse mapping of quantum properties to structures for chemical space of small organic molecules by Fallani, Alessio, Medrano Sandonas, Leonardo, Tkatchenko, Alexandre

“…Computer-driven molecular design combines the principles of chemistry, physics, and artificial intelligence to identify chemical compounds with tailored…”
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Learning Feedback Control Strategies for Quantum Metrology by Fallani, Alessio, Rossi, Matteo A. C., Tamascelli, Dario, Genoni, Marco G.

“…We consider the problem of frequency estimation for a single bosonic field evolving under a squeezing Hamiltonian and continuously monitored via homodyne…”
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Modeling noncovalent interatomic interactions on a photonic quantum computer by Sarkis, Matthieu, Fallani, Alessio, Tkatchenko, Alexandre

“…Noncovalent interactions are a key ingredient to determine the structure, stability, and dynamics of materials, molecules, and biological complexes. However,…”
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Dataset for quantum-mechanical exploration of conformers and solvent effects in large drug-like molecules by Medrano Sandonas, Leonardo, Van Rompaey, Dries, Fallani, Alessio, Hilfiker, Mathias, Hahn, David, Perez-Benito, Laura, Verhoeven, Jonas, Tresadern, Gary, Kurt Wegner, Joerg, Ceulemans, Hugo, Tkatchenko, Alexandre

“…We here introduce the Aquamarine (AQM) dataset, an extensive quantum-mechanical (QM) dataset that contains the structural and electronic information of 59,783…”
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Modeling Non-Covalent Interatomic Interactions on a Photonic Quantum Computer by Sarkis, Matthieu, Fallani, Alessio, Tkatchenko, Alexandre

“…Phys. Rev. Res. 5, 043072 (2023) Non-covalent interactions are a key ingredient to determine the structure, stability, and dynamics of materials, molecules,…”
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Enabling Inverse Design in Chemical Compound Space: Mapping Quantum Properties to Structures for Small Organic Molecules by Fallani, Alessio, Sandonas, Leonardo Medrano, Tkatchenko, Alexandre

“…Computer-driven molecular design combines the principles of chemistry, physics, and artificial intelligence to identify novel chemical compounds and materials…”
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Pretraining Graph Transformers with Atom-in-a-Molecule Quantum Properties for Improved ADMET Modeling by Fallani, Alessio, Nugmanov, Ramil, Arjona-Medina, Jose, Wegner, Jörg Kurt, Tkatchenko, Alexandre, Chernichenko, Kostiantyn

“…We evaluate the impact of pretraining Graph Transformer architectures on atom-level quantum-mechanical features for the modeling of absorption, distribution,…”
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Learning feedback control strategies for quantum metrology by Fallani, Alessio, Rossi, Matteo A. C, Tamascelli, Dario, Genoni, Marco G

“…PRX Quantum 3, 020310 (2022) We consider the problem of frequency estimation for a single bosonic field evolving under a squeezing Hamiltonian and continuously…”
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