52 citations · 57 across the 5 of their papers we have counts for
5 papers
Data-Efficient Active Learning Discovery of Transition Metal Photosensitizers for Type I Photodynamic Therapy
Alessio Fallani, Pi A. B. Haase, Julianne F. F. Eckert +4
Transition-metal complexes (TMCs) are promising photosensitizers for Type~I photodynamic therapy (PDT), where electron-transfer processes can generate reactive oxygen species under…
Pretraining Graph Transformers with Atom-in-a-Molecule Quantum Properties for Improved ADMET Modeling
Alessio Fallani, Ramil Nugmanov, Jose Arjona-Medina +3
We evaluate the impact of pretraining Graph Transformer architectures on atom-level quantum-mechanical features for the modeling of absorption, distribution, metabolism, excretion,…
Enabling Inverse Design in Chemical Compound Space: Mapping Quantum Properties to Structures for Small Organic Molecules
Alessio Fallani, Leonardo Medrano Sandonas, Alexandre Tkatchenko
Computer-driven molecular design combines the principles of chemistry, physics, and artificial intelligence to identify novel chemical compounds and materials with desired properti…
Modeling Non-Covalent Interatomic Interactions on a Photonic Quantum Computer
Matthieu Sarkis, Alessio Fallani, Alexandre Tkatchenko
Non-covalent interactions are a key ingredient to determine the structure, stability, and dynamics of materials, molecules, and biological complexes. However, accurately capturing…
Learning feedback control strategies for quantum metrology
Alessio Fallani, Matteo A. C. Rossi, Dario Tamascelli +1
We consider the problem of frequency estimation for a single bosonic field evolving under a squeezing Hamiltonian and continuously monitored via homodyne detection. In particular,…